material_id
stringlengths 5
10
| structure
stringlengths 537
141k
| deprecated
bool 1
class | space_group_number
int64 1
230
| crystal_system
stringclasses 7
values | uncorrected_energy_per_atom
float64 -79.92
-0.25
⌀ | energy_per_atom
float64 -79.92
-0.25
⌀ | formation_energy_per_atom
float64 -4.5
5.1
⌀ | energy_above_hull
float64 0
7.23
⌀ | is_stable
bool 2
classes | equilibrium_reaction_energy_per_atom
float64 -4.5
0
⌀ | decomposes_to
stringclasses 1
value | xas
stringclasses 1
value | band_gap
float64 0
17.9
⌀ | cbm
float64 -6.53
12.8
⌀ | vbm
float64 -13.93
10.8
⌀ | efermi
float64 -13.63
14.7
⌀ | is_gap_direct
bool 2
classes | is_metal
bool 2
classes | es_source_calc_id
stringclasses 1
value | bandstructure
stringclasses 1
value | dos
stringclasses 1
value | is_magnetic
bool 2
classes | ordering
stringclasses 5
values | total_magnetization
float64 0
216
⌀ | total_magnetization_normalized_vol
float64 0
0.23
⌀ | total_magnetization_normalized_formula_units
float64 0
151
⌀ | num_magnetic_sites
float64 0
100
⌀ | num_unique_magnetic_sites
float64 0
112
⌀ | types_of_magnetic_species
stringclasses 1
value | bulk_modulus
stringclasses 1
value | shear_modulus
stringclasses 1
value | universal_anisotropy
float64 -612,587,208.51
95,439,951,232,298,660,000B
⌀ | homogeneous_poisson
float64 -8.66
82.9
⌀ | e_total
float64 1.16
57.3k
⌀ | e_ionic
float64 0
10.4k
⌀ | e_electronic
float64 1.16
46.9k
⌀ | n
float64 1.07
216
⌀ | e_ij_max
float64 0
119
⌀ | possible_species
sequencelengths 0
10
⌀ | theoretical
bool 2
classes | __index_level_0__
int64 0
25k
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-1020059 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[9.54821962, 0.0, 0.0], [0.0, 5.51326646, 0.0], [0.0, 0.0, 5.04899466]], "pbc": [true, true, true], "a": 9.54821962, "b": 5.51326646, "c": 5.04899466, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 265.78856588086524}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.8413819, 0.49625129999999995], "xyz": [4.77410981, 4.638762609321073, 2.505570163718058], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.15861809999999998, 0.9962513], "xyz": [4.77410981, 0.8745038506789259, 5.030067493718057], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.3413819, 0.49625129999999995], "xyz": [0.0, 1.882129379321074, 2.505570163718058], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.6586181, 0.9962513], "xyz": [0.0, 3.6311370806789256, 5.030067493718057], "properties": {}, "label": "Li"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.6632750700000001, 0.33297009000000005, 0.49198750999999996], "xyz": [6.333096036830874, 1.8357528293801815, 2.4840423107766965], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.3367249299999999, 0.33297009000000005, 0.49198750999999996], "xyz": [3.2151235831691256, 1.8357528293801815, 2.4840423107766965], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.3367249299999999, 0.6670299099999999, 0.99198751], "xyz": [3.2151235831691256, 3.677513630619818, 5.0085396407766964], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.6632750700000001, 0.6670299099999999, 0.99198751], "xyz": [6.333096036830874, 3.677513630619818, 5.0085396407766964], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.16327507000000008, 0.8329700900000001, 0.49198750999999996], "xyz": [1.558986226830874, 4.592386059380182, 2.4840423107766965], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.8367249299999999, 0.8329700900000001, 0.49198750999999996], "xyz": [7.989233393169125, 4.592386059380182, 2.4840423107766965], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.8367249299999999, 0.1670299099999999, 0.99198751], "xyz": [7.989233393169125, 0.9208804006198179, 5.0085396407766964], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.16327507000000008, 0.1670299099999999, 0.99198751], "xyz": [1.558986226830874, 0.9208804006198179, 5.0085396407766964], "properties": {}, "label": "Ge"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.18678895, 0.85124333, 0.12309649999999994], "xyz": [1.783501917189199, 4.693131300587711, 0.6215135711646897], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.81321105, 0.85124333, 0.12309649999999994], "xyz": [7.764717702810801, 4.693131300587711, 0.6215135711646897], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.81321105, 0.14875667000000004, 0.6230964999999999], "xyz": [7.764717702810801, 0.8201351594122883, 3.1460109011646895], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.18678895, 0.14875667000000004, 0.6230964999999999], "xyz": [1.783501917189199, 0.8201351594122883, 3.1460109011646895], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.5, 0.79927528, 0.09457868000000003], "xyz": [4.77410981, 4.4066175935311085, 0.47752725026984894], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.5, 0.20072471999999997, 0.59457868], "xyz": [4.77410981, 1.106648866468891, 3.002024580269849], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.68678895, 0.35124332999999996, 0.12309649999999994], "xyz": [6.557611727189198, 1.9364980705877115, 0.6215135711646897], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.31321105000000005, 0.35124332999999996, 0.12309649999999994], "xyz": [2.990607892810801, 1.9364980705877115, 0.6215135711646897], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.31321105000000005, 0.64875667, 0.6230964999999999], "xyz": [2.990607892810801, 3.576768389412288, 3.1460109011646895], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.68678895, 0.64875667, 0.6230964999999999], "xyz": [6.557611727189198, 3.576768389412288, 3.1460109011646895], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.0, 0.29927528000000003, 0.09457868000000003], "xyz": [0.0, 1.6499843635311089, 0.47752725026984894], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.0, 0.70072472, 0.59457868], "xyz": [0.0, 3.863282096468891, 3.002024580269849], "properties": {}, "label": "N"}]} | false | 36 | orthorhombic | -10.074467 | -6.536782 | -0.50848 | 0 | true | -0.127768 | null | AVAILABLE | 2.763 | 5.4545 | 2.6915 | 2.845549 | true | false | None | AVAILABLE | AVAILABLE | false | NM | 0 | 0 | 0 | 0 | 0 | null | AVAILABLE | AVAILABLE | 0.123 | 0.215 | 9.902056 | 4.695961 | 5.206095 | 2.281687 | 0.526996 | [
"Ge4+",
"Li+",
"N3-"
] | false | 22,271 |
mp-2217081 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.126243259312761, 0.0, 0.0], [0.0, 4.114681, 0.0], [-1.9880983342708451, 0.0, 6.391720497340875]], "pbc": [true, true, true], "a": 4.126243259312761, "b": 4.114681, "c": 6.693775160763767, "alpha": 90.0, "beta": 107.27792726228896, "gamma": 90.0, "volume": 108.51974749611183}, "properties": {}, "sites": [{"species": [{"element": "Mg", "occu": 1}], "abc": [0.4182199999999999, 0.5, 0.3156489999999999], "xyz": [1.0981362047955248, 2.0573405, 2.017540183265149], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mo", "occu": 1}], "abc": [0.900785, 0.0, 0.27550599999999986], "xyz": [3.1691250146584222, 0.0, 1.7609573473403943], "properties": {}, "label": "Mo"}, {"species": [{"element": "Mo", "occu": 1}], "abc": [0.07232100000000008, 0.5, 0.707644], "xyz": [-1.1084518188999994, 2.0573405, 4.523062659620287], "properties": {}, "label": "Mo"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.4087839999999999, 0.0, 0.3006409999999999], "xyz": [1.0890383532013868, 0.0, 1.9216132420410574], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5794840000000001, 0.5, 0.636869], "xyz": [1.1249337508308577, 2.0573405, 4.070688641420986], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9299789999999999, 0.5, 0.3360829999999999], "xyz": [3.1691535275756735, 2.0573405, 2.1481485999078127], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.051795000000000035, 0.0, 0.616625], "xyz": [-1.0121923657536551, 0.0, 3.941294651672817], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.76228, 0.0, 0.00789600000000001], "xyz": [3.1296546872615285, 0.0, 0.050469025047003624], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.251352, 0.5, 0.9780859999999999], "xyz": [-0.9073916516588525, 2.0573405, 6.251652334362147], "properties": {}, "label": "O"}]} | false | 6 | monoclinic | -6.747723 | -7.917278 | -2.024461 | 0.250658 | false | null | AVAILABLE | null | 0.2038 | 4.1498 | 3.946 | 4.08091 | false | false | None | null | null | true | FM | 1.997114 | 0.018403 | 1.997114 | 2 | 2 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Mg2+",
"O2-",
"Mo5+"
] | true | 6,652 |
mp-1221355 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.182526272436342, 0.0, 0.0], [-2.591263136218171, 4.488199407710145, 0.0], [0.0, 0.0, 16.190685768763284]], "pbc": [true, true, true], "a": 5.182526272436342, "b": 5.182526272436342, "c": 16.190685768763284, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 376.5987728244399}, "properties": {}, "sites": [{"species": [{"element": "Na", "occu": 1}], "abc": [0.0, 0.0, 0.14123800000000009], "xyz": [0.0, 0.0, 2.28674007660859], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.1925573333333334], "xyz": [2.591263136218171, 1.4960664692367147, 3.117635276471009], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.4745713333333334], "xyz": [2.591263136218171, 1.4960664692367147, 7.683635332863018], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.33333333333333326, 0.6666666666666666, 0.5258906666666667], "xyz": [-2.220446049250313e-16, 2.9921329384734294, 8.514530532725438], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.8079046666666667], "xyz": [0.0, 2.9921329384734294, 13.080530589117446], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.0, 0.0, 0.859224], "xyz": [0.0, 0.0, 13.911425788979864], "properties": {}, "label": "Na"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.004459666666666746], "xyz": [0.0, 2.9921329384734294, 0.07220506163342928], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.0, 0.0, 0.33779300000000007], "xyz": [0.0, 0.0, 5.469100317887857], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.6666666666666666, 0.33333333333333326, 0.6711263333333334], "xyz": [2.591263136218171, 1.4960664692367145, 10.865995574142286], "properties": {}, "label": "Ge"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.3294256666666668], "xyz": [0.0, 2.9921329384734294, 5.333627453165359], "properties": {}, "label": "Te"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.0, 0.0, 0.6627590000000001], "xyz": [0.0, 0.0, 10.730522709419787], "properties": {}, "label": "Te"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.6666666666666666, 0.33333333333333326, 0.9960923333333334], "xyz": [2.591263136218171, 1.4960664692367145, 16.127417965674216], "properties": {}, "label": "Te"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.277246, 0.9534430000000002, 0.2649450000000001], "xyz": [-1.033787019457376, 4.279242307885384, 4.28964124100499], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6761970000000002, 0.722754, 0.2649450000000001], "xyz": [1.63156292108841, 3.243864074720138, 4.28964124100499], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.04655699999999985, 0.32380299999999984, 0.2649450000000001], "xyz": [-0.5977759016310341, 1.4532924328147672, 4.28964124100499], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3871773333333333, 0.38365566666666656, 0.06805066666666668], "xyz": [1.0124039160573035, 1.7219231358979734, 1.1017869603548542], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9964783333333332, 0.6128226666666667, 0.06805066666666668], "xyz": [3.576290357241329, 2.750470329564685, 1.1017869603548542], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6163443333333334, 0.003521666666666756, 0.06805066666666668], "xyz": [3.1850951353558807, 0.015805942247486295, 1.1017869603548542], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9439126666666666, 0.2867763333333335, 0.5982783333333335], "xyz": [4.148739252978966, 1.2871093694119544, 9.686536497259418], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3428636666666667, 0.05608733333333338, 0.5982783333333335], "xyz": [1.6315629210884093, 0.25173113624670834, 9.686536497259418], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7132236666666665, 0.6571363333333331, 0.5982783333333335], "xyz": [1.993487234587137, 2.9493589020514817, 9.686536497259418], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.053844, 0.7169889999999999, 0.40138399999999996], "xyz": [-1.5788592201608675, 3.2179896051346883, 6.498682216609281], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6631449999999999, 0.946156, 0.40138399999999996], "xyz": [0.9850272210231577, 4.246536798801399, 6.498682216609281], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.2830110000000001, 0.33685500000000007, 0.40138399999999996], "xyz": [0.5938319991377101, 1.511872411484201, 6.498682216609281], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6105793333333334, 0.6201096666666668, 0.9316116666666667], "xyz": [1.5574761167607953, 2.783175838648669, 15.083431753513846], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.009530333333333418, 0.38942066666666664, 0.9316116666666667], "xyz": [-0.9597002151297613, 1.7477976054834228, 15.083431753513846], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.37989033333333316, 0.9904696666666665, 0.9316116666666667], "xyz": [-0.597775901631034, 4.445425371288197, 15.083431753513846], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7205106666666666, 0.050322333333333136, 0.7347173333333333], "xyz": [3.6036670522754743, 0.22585666666125825, 11.89557747286371], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3298116666666666, 0.27948933333333326, 0.7347173333333333], "xyz": [0.9850272210231582, 1.2544038603279695, 11.89557747286371], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9496776666666666, 0.6701883333333334, 0.7347173333333333], "xyz": [3.1850951353558803, 3.007938880720916, 11.89557747286371], "properties": {}, "label": "O"}]} | false | 146 | trigonal | -5.547074 | -5.959274 | -1.942938 | 0.001057 | false | null | AVAILABLE | null | 2.7979 | 4.7742 | 1.9763 | 2.13464 | false | false | None | AVAILABLE | AVAILABLE | false | NM | 0.000208 | 0.000002 | 0.000208 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Na+",
"Ge4+",
"O2-",
"Te6+"
] | true | 22,581 |
mp-1021693 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.23748422, 0.0, 0.0], [0.0, 6.63624592928748, 0.0], [0.0, 0.0, 11.499369586528871]], "pbc": [true, true, true], "a": 5.23748422, "b": 6.63624592928748, "c": 11.499369586528871, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 399.6862719207344}, "properties": {}, "sites": [{"species": [{"element": "Sr", "occu": 1}], "abc": [0.5, 0.0, 0.6692114], "xyz": [2.61874211, 0.0, 7.695509220118407], "properties": {}, "label": "Sr"}, {"species": [{"element": "Sr", "occu": 1}], "abc": [0.5, 0.5, 0.1692114], "xyz": [2.61874211, 3.31812296464374, 1.9458244268539715], "properties": {}, "label": "Sr"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.7359745699999999, 0.57800818], "xyz": [0.0, 4.884108244221602, 6.646729685856905], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.2640254300000001, 0.57800818], "xyz": [0.0, 1.7521376850658772, 6.646729685856905], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.0, 0.33391392], "xyz": [0.0, 0.0, 3.839799576166634], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.7365242349999999, 0.416558095], "xyz": [2.61874211, 4.887755956340324, 4.7901554886654045], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.26347576500000014, 0.416558095], "xyz": [2.61874211, 1.7484899729471555, 4.7901554886654045], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.5, 0.66337906], "xyz": [2.61874211, 3.31812296464374, 7.628440986904112], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.23597456999999977, 0.07800817999999987], "xyz": [0.0, 1.565985279577862, 0.8970448925924683], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.7640254300000001, 0.07800817999999987], "xyz": [0.0, 5.070260649709617, 0.8970448925924683], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.5, 0.83391392], "xyz": [0.0, 3.31812296464374, 9.58948436943107], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.23652423499999986, 0.9165580950000001], "xyz": [2.61874211, 1.5696329916965843, 10.539840281929841], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.7634757650000001, 0.9165580950000001], "xyz": [2.61874211, 5.066612937590896, 10.539840281929841], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.0, 0.16337906000000002], "xyz": [2.61874211, 0.0, 1.878756193639676], "properties": {}, "label": "Mg"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.0, 0.5, 0.34436307], "xyz": [0.0, 3.31812296464374, 3.9599582138817127], "properties": {}, "label": "V"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.0, 0.0, 0.84436307], "xyz": [0.0, 0.0, 9.709643007146148], "properties": {}, "label": "V"}]} | false | 38 | orthorhombic | -2.289735 | -2.289735 | 0.280159 | 0.309159 | false | null | AVAILABLE | null | 0 | null | null | 3.066141 | false | true | None | null | null | true | FM | 3.389909 | 0.016963 | 3.389909 | 1 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [] | true | 1,803 |
mp-562480 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[9.162286158951733, 0.0, 0.0], [0.0, 3.91114185, 0.0], [-3.7123185024737757, 0.0, 17.17674424855239]], "pbc": [true, true, true], "a": 9.162286158951733, "b": 3.91114185, "c": 17.573327847735236, "alpha": 90.0, "beta": 102.19545870013768, "gamma": 90.0, "volume": 615.5286445401599}, "properties": {}, "sites": [{"species": [{"element": "Tl", "occu": 1}], "abc": [0.027451030000000154, 0.75, 0.7249681200000001], "xyz": [-2.4397983733616586, 2.9333563875, 12.45259198559384], "properties": {}, "label": "Tl"}, {"species": [{"element": "Tl", "occu": 1}], "abc": [0.9725489699999998, 0.25, 0.2750318799999999], "xyz": [7.889766029839617, 0.9777854625, 4.724152262958549], "properties": {}, "label": "Tl"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.8546938100000001, 0.75, 0.0452178000000002], "xyz": [7.663086389923564, 2.9333563875, 0.7766945860821955], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.4748365200000001, 0.75, 0.39824033000000003], "xyz": [2.872193129470547, 2.9333563875, 6.8404722978691055], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.1453061899999999, 0.25, 0.9547821999999998], "xyz": [-2.213118733445606, 0.9777854625, 16.40004966247019], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.5656897500000001, 0.25, 0.11922942000000014], "xyz": [4.740393784780649, 0.9777854625, 2.0479732542432396], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.82816665, 0.25, 0.4676272899999999], "xyz": [5.851918393671754, 0.9777854625, 8.032314363973638], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.6808747800000001, 0.75, 0.8116596000000001], "xyz": [3.2252306219828433, 2.9333563875, 13.941669366082335], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.3191252199999999, 0.25, 0.18834039999999985], "xyz": [2.2247370344951145, 0.9777854625, 3.235074882470054], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.17183335, 0.75, 0.5323727100000001], "xyz": [-0.40195073719379715, 2.9333563875, 9.14442988457875], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.5251634799999999, 0.25, 0.60175967], "xyz": [2.577774527007411, 0.9777854625, 10.336271950683283], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.4343102499999999, 0.75, 0.8807705799999999], "xyz": [0.7095738716973075, 2.9333563875, 15.12877099430915], "properties": {}, "label": "In"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.03562295000000015, 0.25, 0.5878132600000002], "xyz": [-1.855762379371398, 0.9777854625, 10.096718032927834], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.6694250300000001, 0.75, 0.5329689900000002], "xyz": [4.154913044003088, 2.9333563875, 9.15467203363928], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.33557523, 0.75, 0.005523700000000242], "xyz": [3.054130551403929, 2.9333563875, 0.09487918220573299], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.94242506, 0.75, 0.91060962], "xyz": [5.254295142230643, 2.9333563875, 15.641308553011477], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.3305749699999999, 0.25, 0.4670310099999998], "xyz": [1.2950546124748694, 0.9777854625, 8.02207221491311], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.7364564600000001, 0.25, 0.7289694800000001], "xyz": [4.041457941785905, 0.9777854625, 12.521322322960227], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.25662489, 0.25, 0.82967506], "xyz": [-0.7287473985895287, 0.9777854625, 14.251116315022358], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.2635435399999999, 0.75, 0.27103051999999994], "xyz": [1.4085097146920533, 2.9333563875, 4.6554219255921625], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.9643770499999998, 0.75, 0.4121867399999998], "xyz": [7.305730035849356, 2.9333563875, 7.080026215624555], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.6144407700000001, 0.25, 0.35007308000000004], "xyz": [4.330099390364664, 0.9777854625, 6.013115763463021], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.3855592299999999, 0.75, 0.64992692], "xyz": [1.119868266113294, 2.9333563875, 11.163628485089367], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.66442477, 0.25, 0.9944762999999998], "xyz": [2.395837105074029, 0.9777854625, 17.081865066346655], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.74337511, 0.75, 0.17032493999999998], "xyz": [6.178715055067487, 2.9333563875, 2.92562793353003], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.05757493999999996, 0.25, 0.08939037999999999], "xyz": [0.19567251424731447, 0.9777854625, 1.5354356955409123], "properties": {}, "label": "S"}]} | false | 11 | monoclinic | -17.819351 | -4.264465 | -0.792476 | 0 | true | -0.003055 | null | AVAILABLE | 0.7404 | 5.7747 | 5.0343 | 5.137473 | true | false | None | AVAILABLE | AVAILABLE | false | NM | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"In2+",
"In3+",
"Tl+",
"S2-"
] | false | 20,893 |
mp-1203046 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.919765, 0.0, 0.0], [0.4751760000000008, 5.537017, 0.0], [0.36858300000000177, 2.745911, 17.713679]], "pbc": [true, true, true], "a": 4.919765, "b": 5.557368935860296, "c": 17.929035232350092, "alpha": 81.12082299694535, "beta": 88.82203711289004, "gamma": 85.09500572161227, "volume": 482.53518441595895}, "properties": {}, "sites": [{"species": [{"element": "H", "occu": 1}], "abc": [0.31479199999999996, 0.869214, 0.58447], "xyz": [2.1771580015540017, 6.417755296808, 10.35311396513], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.685208, 0.13078599999999996, 0.41552999999999995], "xyz": [3.586365998446001, 1.8651727031919996, 7.360565034869999], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.09485699999999997, 0.227831, 0.558548], "xyz": [0.780805269345001, 2.795227217355, 9.893939978092], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.905143, 0.772169, 0.44145199999999996], "xyz": [4.982718730655002, 5.487700782645, 7.819739021907999], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.414728, 0.23672000000000004, 0.555443], "xyz": [2.357574808909001, 2.835919707813, 9.838939004797], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.585272, 0.76328, 0.444557], "xyz": [3.405949191091002, 5.447008292186999, 7.874739995202999], "properties": {}, "label": "H"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.659348, 0.5022900000000001, 0.736306], "xyz": [3.753903240658002, 4.803019013696001, 13.042688129774], "properties": {}, "label": "C"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.34065199999999995, 0.4977099999999999, 0.263694], "xyz": [2.009620759342001, 3.479908986303999, 4.6709908702259995], "properties": {}, "label": "C"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.504674, 0.31082300000000007, 0.765935], "xyz": [2.912883731563001, 3.824221576776001, 13.567526724864999], "properties": {}, "label": "C"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.49532600000000004, 0.6891769999999999, 0.23406499999999997], "xyz": [2.8506402684370014, 4.458706423223999, 4.146152275134999], "properties": {}, "label": "C"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.49360899999999996, 0.23025600000000002, 0.843486], "xyz": [2.8487470072790013, 3.591068872098, 14.941240244993999], "properties": {}, "label": "C"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.506391, 0.769744, 0.15651400000000004], "xyz": [2.9147769927210008, 4.691859127902, 2.7724387550060006], "properties": {}, "label": "C"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.639628, 0.34261300000000006, 0.892787], "xyz": [3.6386870331290018, 4.348567649378, 15.814542333373], "properties": {}, "label": "C"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.360372, 0.6573869999999999, 0.107213], "xyz": [2.1248369668710008, 3.9343603506219993, 1.899136666627], "properties": {}, "label": "C"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.793558, 0.5362290000000001, 0.863995], "xyz": [4.477375894259001, 5.3415624633380006, 15.304530087604999], "properties": {}, "label": "C"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.20644200000000001, 0.46377099999999993, 0.13600500000000004], "xyz": [1.2861481057410007, 2.9413655366619995, 2.4091489123950005], "properties": {}, "label": "C"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.800411, 0.613289, 0.786255], "xyz": [4.519054463944001, 5.554777872218, 13.927468682145], "properties": {}, "label": "C"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.19958900000000002, 0.386711, 0.21374499999999996], "xyz": [1.2444695360560007, 2.728150127782, 3.7862103178549993], "properties": {}, "label": "C"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.695478, 0.6179160000000001, 0.625798], "xyz": [3.945865680120002, 5.13979700855, 11.085184890842], "properties": {}, "label": "Se"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.30452199999999996, 0.38208399999999987, 0.37420200000000003], "xyz": [1.8176583198800007, 3.143130991449999, 6.628494109158], "properties": {}, "label": "Se"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.33694099999999993, 0.6948860000000001, 0.613798], "xyz": [2.2140991970350017, 5.53303027504, 10.872620742841999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6630590000000001, 0.3051139999999999, 0.38620200000000005], "xyz": [3.5494248029650013, 2.7498977249599994, 6.841058257158], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.738493, 0.35400300000000007, 0.591871], "xyz": [4.019579332466002, 3.5853457185320003, 10.484212903409], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.26150700000000004, 0.6459969999999999, 0.40812899999999996], "xyz": [1.7439446675340013, 4.697582281468, 7.229466096590999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.265023, 0.14553099999999997, 0.540937], "xyz": [1.5723839003220013, 2.2911724796339996, 9.581984377223], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.734977, 0.854469, 0.459063], "xyz": [4.191140099678002, 5.9917555203660005, 8.131694622777], "properties": {}, "label": "O"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.35897899999999994, 0.197561, 0.720772], "xyz": [2.1256328717470008, 3.073074378829, 12.767523840187998], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.6410210000000001, 0.802439, 0.27922800000000003], "xyz": [3.6378911282530013, 5.209853621171, 4.946155159812], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.344167, 0.04466000000000003, 0.871691], "xyz": [2.0357326047680013, 2.640869084721, 15.440854561189], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.655833, 0.95534, 0.128309], "xyz": [3.727791395232001, 5.642058915279, 2.272824438811], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.631212, 0.264865, 0.967214], "xyz": [3.5877708341820016, 4.122445569659, 17.132918320306], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.368788, 0.735135, 0.03278599999999998], "xyz": [2.175753165818001, 4.160482430340999, 0.5807606796939997], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.932612, 0.6456200000000001, 0.911348], "xyz": [5.230922385184002, 6.077289413568, 16.143325929292], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.067388, 0.3543799999999999, 0.08865199999999995], "xyz": [0.5326016148160003, 2.2056385864319994, 1.5703530707079991], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.949219, 0.803652, 0.759983], "xyz": [5.331927370376002, 6.536680465597, 13.462094907456999], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.050780999999999965, 0.19634799999999997, 0.24001700000000004], "xyz": [0.43159662962400047, 1.7462475344029997, 4.251584092543], "properties": {}, "label": "F"}]} | false | 2 | triclinic | -5.944266 | -6.216932 | -1.024288 | 0.313268 | false | null | AVAILABLE | null | 3.5314 | 2.2898 | -1.2416 | 2.289506 | false | false | None | null | null | false | NM | 0.018228 | 0.000038 | 0.009114 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Se2+",
"F-",
"C2+",
"H-",
"O2-"
] | false | 23,698 |
mp-28589 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[10.413616, 0.0, 0.0], [0.0, 13.036048, 0.0], [-2.797898999999999, 0.0, 13.216237]], "pbc": [true, true, true], "a": 10.413616, "b": 13.036048, "c": 13.509150944984292, "alpha": 90.0, "beta": 101.9531256788834, "gamma": 90.0, "volume": 1794.1358656771035}, "properties": {}, "sites": [{"species": [{"element": "Rb", "occu": 1}], "abc": [0.049482000000000054, 0.822724, 0.46649], "xyz": [-0.7899053575979991, 10.725069554752, 6.16524239813], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.3881910000000002, 0.69271, 0.308214], "xyz": [3.1801203662700015, 9.03020081008, 4.073429270718], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.6118089999999998, 0.19270999999999994, 0.191786], "xyz": [5.834546133729998, 2.512176810079999, 2.5346892292820002], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.6118089999999998, 0.30728999999999995, 0.691786], "xyz": [4.435596633729999, 4.005847189919999, 9.142807729282], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.3881910000000002, 0.80729, 0.808214], "xyz": [1.7811708662700023, 10.52387118992, 10.681547770718], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.7251870000000001, 0.815445, 0.140117], "xyz": [7.159785732009001, 10.630180161359998, 1.8518194797289997], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.27481299999999986, 0.315445, 0.359883], "xyz": [1.8548807679909987, 4.11215616136, 4.756299020271], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.27481299999999986, 0.18455500000000002, 0.859883], "xyz": [0.45593126799099926, 2.4058678386400003, 11.364417520271], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.7251870000000001, 0.684555, 0.640117], "xyz": [5.760836232009002, 8.92389183864, 8.459937979729], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.049482000000000054, 0.677276, 0.9664900000000001], "xyz": [-2.188854857597999, 8.829002445248, 12.77336089813], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.950518, 0.177276, 0.5335099999999999], "xyz": [8.405622357598, 2.310978445248, 7.0509946018699985], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.950518, 0.322724, 0.033509999999999984], "xyz": [9.804571857597999, 4.207045554752, 0.44287610186999976], "properties": {}, "label": "Rb"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.6440640000000001, 0.950649, 0.431166], "xyz": [5.500676255190001, 12.392705995152, 5.698392042341999], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.3559359999999999, 0.45064899999999986, 0.068834], "xyz": [3.5139902448099987, 5.874681995151998, 0.9097264576580001], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.3559359999999999, 0.049351000000000034, 0.5688340000000001], "xyz": [2.115040744809999, 0.6433420048480004, 7.517844957658], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.6440640000000001, 0.549351, 0.9311659999999999], "xyz": [4.101726755190001, 7.161366004848, 12.306510542341998], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.18506400000000006, 0.989546, 0.144938], "xyz": [1.5216635461620007, 12.899769154208, 1.9155349583060002], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.8149359999999999, 0.48954600000000004, 0.355062], "xyz": [7.493002953837999, 6.381745154208, 4.692583541694], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.8149359999999999, 0.010453999999999963, 0.855062], "xyz": [6.094053453838001, 0.1362788457919995, 11.300702041693999], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.18506400000000006, 0.510454, 0.644938], "xyz": [0.1227140461620011, 6.6543028457919995, 8.523653458306], "properties": {}, "label": "Ge"}, {"species": [{"element": "Br", "occu": 1}], "abc": [0.16543800000000003, 0.559485, 0.458614], "xyz": [0.4396521518220007, 7.29347331528, 6.061151315518], "properties": {}, "label": "Br"}, {"species": [{"element": "Br", "occu": 1}], "abc": [0.7220690000000001, 0.774351, 0.886652], "xyz": [5.038586547356001, 10.094476804848, 11.718202968524], "properties": {}, "label": "Br"}, {"species": [{"element": "Br", "occu": 1}], "abc": [0.27793099999999993, 0.274351, 0.613348], "xyz": [1.178180952644, 3.576452804848, 8.106152531475999], "properties": {}, "label": "Br"}, {"species": [{"element": "Br", "occu": 1}], "abc": [0.27793099999999993, 0.225649, 0.113348], "xyz": [2.577130452643999, 2.9415711951519996, 1.4980340314760001], "properties": {}, "label": "Br"}, {"species": [{"element": "Br", "occu": 1}], "abc": [0.7220690000000001, 0.725649, 0.386652], "xyz": [6.4375360473560015, 9.459595195152, 5.110084468524], "properties": {}, "label": "Br"}, {"species": [{"element": "Br", "occu": 1}], "abc": [0.08904800000000004, 0.684, 0.698984], "xyz": [-1.028374957047999, 8.916656832, 9.237938203208], "properties": {}, "label": "Br"}, {"species": [{"element": "Br", "occu": 1}], "abc": [0.910952, 0.18400000000000016, 0.801016], "xyz": [7.245142457048001, 2.398632832000002, 10.586417296792], "properties": {}, "label": "Br"}, {"species": [{"element": "Br", "occu": 1}], "abc": [0.910952, 0.31599999999999995, 0.30101599999999995], "xyz": [8.644091957048001, 4.119391167999999, 3.978298796791999], "properties": {}, "label": "Br"}, {"species": [{"element": "Br", "occu": 1}], "abc": [0.08904800000000004, 0.816, 0.19898400000000005], "xyz": [0.37057454295200043, 10.637415167999999, 2.6298197032080006], "properties": {}, "label": "Br"}, {"species": [{"element": "Br", "occu": 1}], "abc": [0.8152920000000001, 0.004915, 0.327453], "xyz": [7.573957394625, 0.06407217592, 4.327696454361], "properties": {}, "label": "Br"}, {"species": [{"element": "Br", "occu": 1}], "abc": [0.834562, 0.05948500000000001, 0.04138599999999998], "xyz": [8.575014348178, 0.77544931528, 0.5469671844819997], "properties": {}, "label": "Br"}, {"species": [{"element": "Br", "occu": 1}], "abc": [0.834562, 0.440515, 0.5413859999999999], "xyz": [7.176064848178001, 5.742574684719999, 7.155085684481999], "properties": {}, "label": "Br"}, {"species": [{"element": "Br", "occu": 1}], "abc": [0.19082300000000008, 0.05938, 0.400442], "xyz": [0.866761174610001, 0.77408053024, 5.292336376754], "properties": {}, "label": "Br"}, {"species": [{"element": "Br", "occu": 1}], "abc": [0.8091769999999999, 0.55938, 0.09955799999999998], "xyz": [8.14790532539, 7.29210453024, 1.3157821232459996], "properties": {}, "label": "Br"}, {"species": [{"element": "Br", "occu": 1}], "abc": [0.8091769999999999, 0.94062, 0.599558], "xyz": [6.7489558253899995, 12.26196746976, 7.923900623246], "properties": {}, "label": "Br"}, {"species": [{"element": "Br", "occu": 1}], "abc": [0.19082300000000008, 0.44062, 0.900442], "xyz": [-0.5321883253899982, 5.74394346976, 11.900454876753999], "properties": {}, "label": "Br"}, {"species": [{"element": "Br", "occu": 1}], "abc": [0.585103, 0.15044, 0.457684], "xyz": [4.812484356532001, 1.9611430611199998, 6.048860215107999], "properties": {}, "label": "Br"}, {"species": [{"element": "Br", "occu": 1}], "abc": [0.18470799999999987, 0.504915, 0.172547], "xyz": [1.440709105374999, 6.582096175919999, 2.280422045639], "properties": {}, "label": "Br"}, {"species": [{"element": "Br", "occu": 1}], "abc": [0.18470799999999987, 0.995085, 0.672547], "xyz": [0.04175960537499934, 12.97197582408, 8.888540545639], "properties": {}, "label": "Br"}, {"species": [{"element": "Br", "occu": 1}], "abc": [0.8152920000000001, 0.495085, 0.827453], "xyz": [6.175007894625001, 6.45395182408, 10.935814954361], "properties": {}, "label": "Br"}, {"species": [{"element": "Br", "occu": 1}], "abc": [0.4287350000000002, 0.559456, 0.698433], "xyz": [2.5105366634930024, 7.293095269887999, 9.230656056621], "properties": {}, "label": "Br"}, {"species": [{"element": "Br", "occu": 1}], "abc": [0.41489699999999996, 0.65044, 0.04231600000000002], "xyz": [4.202182143467999, 8.47916706112, 0.5592582848920002], "properties": {}, "label": "Br"}, {"species": [{"element": "Br", "occu": 1}], "abc": [0.41489699999999996, 0.84956, 0.542316], "xyz": [2.8032326434679997, 11.07490493888, 7.167376784892], "properties": {}, "label": "Br"}, {"species": [{"element": "Br", "occu": 1}], "abc": [0.585103, 0.34956, 0.957684], "xyz": [3.4135348565320016, 4.556880938879999, 12.656978715108], "properties": {}, "label": "Br"}, {"species": [{"element": "Br", "occu": 1}], "abc": [0.4287350000000002, 0.940544, 0.19843300000000008], "xyz": [3.9094861634930016, 12.260976730112, 2.622537556621001], "properties": {}, "label": "Br"}, {"species": [{"element": "Br", "occu": 1}], "abc": [0.5712649999999998, 0.44054400000000005, 0.30156700000000003], "xyz": [5.105180336506998, 5.742952730112, 3.9855809433790004], "properties": {}, "label": "Br"}, {"species": [{"element": "Br", "occu": 1}], "abc": [0.5712649999999998, 0.05945599999999995, 0.801567], "xyz": [3.7062308365069985, 0.7750712698879993, 10.593699443379], "properties": {}, "label": "Br"}, {"species": [{"element": "Br", "occu": 1}], "abc": [0.16543800000000003, 0.940515, 0.9586140000000001], "xyz": [-0.9592973481779987, 12.26059868472, 12.669269815518001], "properties": {}, "label": "Br"}]} | false | 14 | monoclinic | -3.17757 | -3.48907 | -1.567499 | 0.001468 | false | null | AVAILABLE | AVAILABLE | 2.8171 | 2.3208 | -0.4963 | -0.528324 | false | false | None | null | AVAILABLE | false | NM | 0.000579 | 0 | 0.000145 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Br-",
"Rb+",
"Ge2+"
] | false | 978 |
mp-1186173 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.14635, 0.0, 0.0], [0.0, 5.14635, 0.0], [0.0, 0.0, 5.14635]], "pbc": [true, true, true], "a": 5.14635, "b": 5.14635, "c": 5.14635, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 136.3006594089979}, "properties": {}, "sites": [{"species": [{"element": "Na", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Na"}, {"species": [{"element": "Pm", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 2.573175, 2.573175], "properties": {}, "label": "Pm"}, {"species": [{"element": "Pm", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.573175, 2.573175, 0.0], "properties": {}, "label": "Pm"}, {"species": [{"element": "Pm", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [2.573175, 0.0, 2.573175], "properties": {}, "label": "Pm"}]} | false | 221 | cubic | -3.631464 | -22.78443 | 0.262074 | 0.262074 | false | null | AVAILABLE | null | 0 | null | null | 2.537202 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0.01879 | 0.000138 | 0.01879 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [] | true | 20,301 |
mp-1195762 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[15.6790318371763, 0.0, 0.0], [-7.83951591858815, 13.578439877739674, 0.0], [0.0, 0.0, 10.393651176875236]], "pbc": [true, true, true], "a": 15.6790318371763, "b": 15.6790318371763, "c": 10.393651176875236, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 2212.77498380876}, "properties": {}, "sites": [{"species": [{"element": "Hg", "occu": 1}], "abc": [0.17884500000000006, 0.4064059999999999, 0.661211], "xyz": [-0.38190985748993844, 5.518359436952668, 6.872396488312852], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.5935940000000002, 0.7724390000000002, 0.661211], "xyz": [3.251431387718518, 10.488516520721358, 6.872396488312852], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.22756099999999982, 0.821155, 0.661211], "xyz": [-2.8695215302285786, 11.150003797805322, 6.872396488312852], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.821155, 0.5935940000000002, 0.338789], "xyz": [8.221425776078089, 8.060080440787006, 3.5212546885623843], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.4064059999999999, 0.22756099999999982, 0.338789], "xyz": [4.588084530869633, 3.0899233570183156, 3.5212546885623843], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.7724390000000002, 0.17884500000000006, 0.338789], "xyz": [10.70903744881673, 2.428436079934353, 3.5212546885623843], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.03213766666666668, 0.28110733333333326, 0.29486533333333326], "xyz": [-1.699857915659305, 3.8169990248583914, 3.0647274188197082], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.7188926666666667, 0.7510303333333335, 0.29486533333333326], "xyz": [5.383826754670006, 10.197820227525455, 3.0647274188197082], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.2489696666666666, 0.9678623333333333, 0.29486533333333326], "xyz": [-3.6839688390107, 13.142060503095502, 3.0647274188197082], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.9678623333333333, 0.7188926666666667, 0.7051346666666667], "xyz": [9.539373834247455, 9.761440852881282, 7.328923758055528], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.28110733333333326, 0.2489696666666666, 0.7051346666666667], "xyz": [2.455689163918145, 3.3806196502142196, 7.328923758055528], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.7510303333333335, 0.03213766666666668, 0.7051346666666667], "xyz": [11.523484757598851, 0.4363793746441719, 7.328923758055528], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.8455116666666667, 0.7397393333333332, 0.9945443333333333], "xyz": [7.457606061098211, 10.044506062865892, 10.336946880604597], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.2602606666666669, 0.10577233333333358, 0.9945443333333333], "xyz": [3.2514313877185184, 1.4362232688949101, 10.336946880604597], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.8942276666666664, 0.15448833333333334, 0.9945443333333333], "xyz": [12.809510306947718, 2.097710545978873, 10.336946880604597], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.4878216666666666, 0.9269273333333334, 0.6721223333333333], "xyz": [0.381909857489938, 12.58622706670023, 6.98580508085413], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.07307266666666656, 0.5608943333333332, 0.6721223333333333], "xyz": [-3.2514313877185166, 7.61606998293154, 6.98580508085413], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.43910566666666684, 0.5121783333333334, 0.6721223333333333], "xyz": [2.869521530228578, 6.954582705847578, 6.98580508085413], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.6988043333333334, 0.6144406666666666, 0.6281986666666666], "xyz": [6.139658002928845, 8.343145650771616, 6.529277811111453], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.38555933333333336, 0.08436366666666673, 0.6281986666666666], "xyz": [5.383826754670005, 1.1455269756990047, 6.529277811111453], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.9156363333333333, 0.30119566666666664, 0.6281986666666666], "xyz": [11.9950629981656, 4.089767251269053, 6.529277811111453], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.6345289999999999, 0.052226000000000106, 0.03846799999999995], "xyz": [9.539373834247455, 0.7091476010548337, 0.39982297347203605], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.9477739999999999, 0.5823029999999999, 0.03846799999999995], "xyz": [10.295205082506293, 7.906766276127444, 0.39982297347203605], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.417697, 0.365471, 0.03846799999999995], "xyz": [3.683968839010699, 4.962526000557396, 0.39982297347203605], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.5121783333333334, 0.07307266666666656, 0.32787766666666673], "xyz": [7.457606061098212, 0.9922128110394439, 3.407846096021107], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.9269273333333334, 0.43910566666666684, 0.32787766666666673], "xyz": [11.090947306306667, 5.962369894808134, 3.407846096021107], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.5608943333333332, 0.4878216666666666, 0.32787766666666673], "xyz": [4.969994388359571, 6.623857171892096, 3.407846096021107], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.15448833333333334, 0.2602606666666669, 0.0054556666666667475], "xyz": [0.38190985748993844, 3.533933814873783, 0.05670429627063984], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.7397393333333332, 0.8942276666666664, 0.0054556666666667475], "xyz": [4.588084530869633, 12.142216608844764, 0.05670429627063984], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.10577233333333358, 0.8455116666666667, 0.0054556666666667475], "xyz": [-4.96999438835957, 11.480729331760802, 0.05670429627063984], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.365471, 0.9477739999999999, 0.9615319999999998], "xyz": [-1.6998579156593046, 12.86929227668484, 9.993828203403199], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.052226000000000106, 0.417697, 0.9615319999999998], "xyz": [-2.455689163918143, 5.671673601612229, 9.993828203403199], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.5823029999999999, 0.6345289999999999, 0.9615319999999998], "xyz": [4.15554707957745, 8.615913877182276, 9.993828203403199], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.30119566666666664, 0.38555933333333336, 0.37180133333333343], "xyz": [1.699857915659305, 5.235294226968057, 3.864373365763783], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.6144406666666666, 0.9156363333333333, 0.37180133333333343], "xyz": [2.4556891639181444, 12.43291290204067, 3.864373365763783], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.08436366666666673, 0.6988043333333334, 0.37180133333333343], "xyz": [-4.15554707957745, 9.488672626470622, 3.864373365763783], "properties": {}, "label": "Hg"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.13932266666666657, 0.9906483333333334, 0.6516063333333333], "xyz": [-5.581758852582521, 13.45145883414968, 6.7725689333093575], "properties": {}, "label": "Se"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.009351666666666647, 0.14867433333333324, 0.6516063333333333], "xyz": [-1.0189097234548201, 2.018765496529693, 6.7725689333093575], "properties": {}, "label": "Se"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.8513256666666668, 0.8606773333333334, 0.6516063333333333], "xyz": [6.60066857603734, 11.686655424799977, 6.7725689333093575], "properties": {}, "label": "Se"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.8606773333333334, 0.009351666666666647, 0.3483936666666667], "xyz": [13.421274771170669, 0.12698104358999526, 3.6210822435658794], "properties": {}, "label": "Se"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.9906483333333334, 0.8513256666666668, 0.3483936666666667], "xyz": [8.85842564204297, 11.559674381209982, 3.6210822435658794], "properties": {}, "label": "Se"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.14867433333333324, 0.13932266666666657, 0.3483936666666667], "xyz": [1.2388473425508104, 1.8917844529396974, 3.6210822435658794], "properties": {}, "label": "Se"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.8059893333333332, 0.3239816666666666, 0.9849396666666665], "xyz": [10.09727298459378, 4.399165582323229, 10.237119325601101], "properties": {}, "label": "Se"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.6760183333333333, 0.48200766666666656, 0.9849396666666665], "xyz": [6.82060619513333, 6.544912122442917, 10.237119325601101], "properties": {}, "label": "Se"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.5179923333333334, 0.19401066666666678, 0.9849396666666665], "xyz": [6.600668576037339, 2.6343621729735274, 10.237119325601101], "properties": {}, "label": "Se"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.527344, 0.34268499999999996, 0.681727], "xyz": [5.581758852582519, 4.6531276695032195, 7.085632635857624], "properties": {}, "label": "Se"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.6573150000000001, 0.18465900000000013, 0.681727], "xyz": [8.858425642042972, 2.5073811293835324, 7.085632635857624], "properties": {}, "label": "Se"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.8153409999999999, 0.47265599999999985, 0.681727], "xyz": [9.07836326113896, 6.417931078852922, 7.085632635857624], "properties": {}, "label": "Se"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.47265599999999985, 0.6573150000000001, 0.31827300000000003], "xyz": [2.2577570660056283, 8.925312208236456, 3.3080185410176126], "properties": {}, "label": "Se"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.34268499999999996, 0.8153409999999999, 0.31827300000000003], "xyz": [-1.0189097234548194, 11.071058748356142, 3.3080185410176126], "properties": {}, "label": "Se"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.18465900000000013, 0.527344, 0.31827300000000003], "xyz": [-1.2388473425508093, 7.1605087988867515, 3.3080185410176126], "properties": {}, "label": "Se"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.19401066666666678, 0.6760183333333333, 0.015060333333333453], "xyz": [-2.257757066005629, 9.179274295416445, 0.1565318512741346], "properties": {}, "label": "Se"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.3239816666666666, 0.5179923333333334, 0.015060333333333453], "xyz": [1.0189097234548194, 7.033527755296756, 0.1565318512741346], "properties": {}, "label": "Se"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.48200766666666656, 0.8059893333333332, 0.015060333333333453], "xyz": [1.2388473425508097, 10.944077704766146, 0.1565318512741346], "properties": {}, "label": "Se"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8482683333333333, 0.7619626666666667, 0.7379396666666665], "xyz": [7.3266077500986, 10.34626425841553, 7.669887484912919], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.23803733333333332, 0.08630566666666661, 0.7379396666666665], "xyz": [3.0556002800721846, 1.1718963059415737, 7.669887484912919], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9136943333333334, 0.1517316666666667, 0.7379396666666665], "xyz": [13.136339725593665, 2.060279313382571, 7.669887484912919], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.1517316666666667, 0.23803733333333332, 0.26206033333333345], "xyz": [0.5129081684895493, 3.2321756193241447, 2.723763691962318], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7619626666666667, 0.9136943333333334, 0.26206033333333345], "xyz": [4.783915638515965, 12.4065435717981, 2.723763691962318], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.08630566666666661, 0.8482683333333333, 0.26206033333333345], "xyz": [-5.296823807005514, 11.518160564357103, 2.723763691962318], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.03268133333333343, 0.2382166666666666, 0.5395226666666666], "xyz": [-1.3550916845916343, 3.2346106862088853, 5.6076103993508655], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7617833333333334, 0.7944646666666668, 0.5395226666666666], "xyz": [5.715806735274456, 10.787590711321826, 5.6076103993508655], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.20553533333333318, 0.9673186666666665, 0.5395226666666666], "xyz": [-4.360715050682822, 13.134678357948637, 5.6076103993508655], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9673186666666665, 0.7617833333333334, 0.4604773333333334], "xyz": [9.194607603179783, 10.343829191530789, 4.786040777524371], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.2382166666666666, 0.20553533333333318, 0.4604773333333334], "xyz": [2.123709183313693, 2.7908491664178476, 4.786040777524371], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7944646666666668, 0.03268133333333343, 0.4604773333333334], "xyz": [12.200230969270972, 0.4437615197910375, 4.786040777524371], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.10242700000000006, 0.8940210000000001, 0.7558509999999999], "xyz": [-5.402735667065639, 12.139410397936702, 7.856051635692324], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.10597899999999993, 0.20840599999999998, 0.7558509999999999], "xyz": [0.02784596054282429, 2.8298283411602143, 7.856051635692324], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.791594, 0.897573, 0.7558509999999999], "xyz": [5.374889706522815, 12.187641016382432, 7.856051635692324], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.897573, 0.10597899999999993, 0.24414900000000006], "xyz": [13.24225158565379, 1.4390294798029721, 2.537599541182913], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8940210000000001, 0.791594, 0.24414900000000006], "xyz": [7.811669958045326, 10.74861153657946, 2.537599541182913], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.20840599999999998, 0.10242700000000006, 0.24414900000000006], "xyz": [2.4646262120653346, 1.3907988613572424, 2.537599541182913], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3024593333333334, 0.3918456666666666, 0.6153116666666667], "xyz": [1.670389175321335, 5.320652826186153, 6.395334828395064], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6081543333333335, 0.9106136666666669, 0.6153116666666667], "xyz": [2.3965008187328047, 12.364712924681413, 6.395334828395064], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.08938633333333318, 0.6975406666666666, 0.6153116666666667], "xyz": [-4.066889994054139, 9.471514004611784, 6.395334828395064], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6975406666666666, 0.6081543333333335, 0.3846883333333333], "xyz": [6.169126743266815, 8.257787051553521, 3.9983163484801727], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3918456666666666, 0.08938633333333318, 0.3846883333333333], "xyz": [5.443015099855345, 1.2137269530582624, 3.9983163484801727], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9106136666666669, 0.3024593333333334, 0.3846883333333333], "xyz": [11.90640591264229, 4.106925873127891, 3.9983163484801727], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5149349999999999, 0.09529600000000005, 0.07127299999999992], "xyz": [7.326607750098599, 1.2939710065890806, 0.7407867003294278], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.904704, 0.41963899999999993, 0.07127299999999992], "xyz": [10.895116198660334, 5.698042931854798, 0.7407867003294278], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5803609999999999, 0.485065, 0.07127299999999992], "xyz": [5.296823807005513, 6.586425939295795, 0.7407867003294278], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8183983333333333, 0.5713706666666667, 0.5953936666666668], "xyz": [8.352424087077699, 7.75832224523737, 6.188314084254064], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.4286293333333333, 0.24702766666666665, 0.5953936666666668], "xyz": [4.783915638515966, 3.35425031997165, 6.188314084254064], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7529723333333332, 0.18160166666666666, 0.5953936666666668], "xyz": [10.382208030170784, 2.4658673125306545, 6.188314084254064], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6993480000000001, 0.5715499999999999, 0.8728559999999999], "xyz": [6.484424233996516, 7.760757312122109, 9.07216079164261], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.42845, 0.12779800000000008, 0.8728559999999999], "xyz": [5.715806735274457, 1.7352974594953758, 9.07216079164261], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8722019999999998, 0.3006519999999999, 0.8728559999999999], "xyz": [11.318316786493476, 4.082385106122188, 9.07216079164261], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6339853333333332, 0.09511666666666674, 0.7938106666666667], "xyz": [9.194607603179783, 1.2915359397043396, 8.250591169816117], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9048833333333333, 0.5388686666666664, 0.7938106666666667], "xyz": [9.963225101901845, 7.316995792331071, 8.250591169816117], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.46113133333333334, 0.36601466666666677, 0.7938106666666667], "xyz": [4.3607150506828205, 4.969908145704262, 8.250591169816117], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7690936666666667, 0.22735433333333344, 0.08918433333333331], "xyz": [10.27629617011066, 3.0871171461102533, 0.9269508511088331], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7726456666666666, 0.5417393333333334, 0.08918433333333331], "xyz": [7.867361879130973, 7.35597496707344, 0.9269508511088331], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.45826066666666665, 0.2309063333333332, 0.08918433333333331], "xyz": [5.374889706522815, 3.1353477645559815, 0.9269508511088331], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5642396666666665, 0.43931233333333325, 0.5774823333333334], "xyz": [5.402735667065636, 5.965176105716196, 6.002149933474659], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5606876666666667, 0.12492733333333339, 0.5774823333333334], "xyz": [7.811669958045325, 1.696318284753011, 6.002149933474659], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8750726666666666, 0.43576033333333336, 0.5774823333333334], "xyz": [10.304142130653485, 5.916945487270467, 6.002149933474659], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.969126, 0.7251789999999999, 0.948645], "xyz": [9.509905093909484, 9.846799452099377, 9.859885220686808], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.2748210000000002, 0.24394700000000014, 0.948645], "xyz": [2.3965008187328065, 3.312419672854962, 9.859885220686808], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7560529999999999, 0.030873999999999846, 0.948645], "xyz": [11.612141843122162, 0.4192207527853326, 9.859885220686808], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3642073333333333, 0.9414876666666667, 0.7180216666666666], "xyz": [-1.6703891753213336, 12.783933677466745, 7.462866740771918], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.05851233333333328, 0.4227196666666665, 0.7180216666666666], "xyz": [-2.396500818732804, 5.739873578971487, 7.462866740771918], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5772803333333334, 0.6357926666666667, 0.7180216666666666], "xyz": [4.066889994054138, 8.633072499041115, 7.462866740771918], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.3333333333333333], "xyz": [7.83951591858815, 4.526146625913224, 3.4645503922917453], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.18160166666666666, 0.4286293333333333, 0.4046063333333332], "xyz": [-0.5129081684895485, 5.8201176325023045, 4.205337092621172], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5713706666666667, 0.7529723333333332, 0.4046063333333332], "xyz": [3.055600280072186, 10.224189557768023, 4.205337092621172], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.24702766666666665, 0.8183983333333333, 0.4046063333333332], "xyz": [-2.542692111582637, 11.11257256520902, 4.205337092621172], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.485065, 0.904704, 0.9287270000000001], "xyz": [0.5129081684895489, 12.284468871150594, 9.652864476545808], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.09529600000000005, 0.5803609999999999, 0.9287270000000001], "xyz": [-3.0556002800721833, 7.880396945884874, 9.652864476545808], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.41963899999999993, 0.5149349999999999, 0.9287270000000001], "xyz": [2.542692111582636, 6.992013938443878, 9.652864476545808], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.36601466666666677, 0.9048833333333333, 0.2061893333333331], "xyz": [-1.3550916845916339, 12.286903938035335, 2.143060007059118], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.09511666666666674, 0.46113133333333334, 0.2061893333333331], "xyz": [-2.123709183313691, 6.261444085408599, 2.143060007059118], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5388686666666664, 0.6339853333333332, 0.2061893333333331], "xyz": [3.478800867905327, 8.608531732035411, 2.143060007059118], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3006519999999999, 0.42845, 0.12714399999999992], "xyz": [1.3550916845916343, 5.817682565617563, 1.3214903852326243], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5715499999999999, 0.8722019999999998, 0.12714399999999992], "xyz": [2.123709183313693, 11.843142418244296, 1.3214903852326243], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.12779800000000008, 0.6993480000000001, 0.12714399999999992], "xyz": [-3.478800867905328, 9.496054771617487, 1.3214903852326243], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.43576033333333336, 0.5606876666666667, 0.42251766666666657], "xyz": [2.436780251522511, 7.613263772023477, 4.391501243400578], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.43931233333333325, 0.8750726666666666, 0.42251766666666657], "xyz": [0.027845960542824066, 11.882121592986664, 4.391501243400578], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.12492733333333339, 0.5642396666666665, 0.42251766666666657], "xyz": [-2.464626212065333, 7.661494390469206, 4.391501243400578], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.2309063333333332, 0.7726456666666666, 0.9108156666666667], "xyz": [-2.4367802515225114, 10.49132273162942, 9.466700325766404], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.22735433333333344, 0.45826066666666665, 0.9108156666666667], "xyz": [-0.027845960542823178, 6.222464910666234, 9.466700325766404], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5417393333333334, 0.7690936666666667, 0.9108156666666667], "xyz": [2.464626212065336, 10.443092113183692, 9.466700325766404], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6357926666666667, 0.05851233333333328, 0.28197833333333344], "xyz": [9.509905093909484, 0.794506200272929, 2.930784436103319], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9414876666666667, 0.5772803333333334, 0.28197833333333344], "xyz": [10.236016737320956, 7.8385662987681854, 2.930784436103319], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.4227196666666665, 0.3642073333333333, 0.28197833333333344], "xyz": [3.77262592453401, 4.94536737869856, 2.930784436103319], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.030873999999999846, 0.2748210000000002, 0.05135500000000004], "xyz": [-1.670389175321337, 3.7316404256402977, 0.5337659561884281], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7251789999999999, 0.7560529999999999, 0.05135500000000004], "xyz": [5.443015099855345, 10.266020204884713, 0.5337659561884281], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.24394700000000014, 0.969126, 0.05135500000000004], "xyz": [-3.772625924534011, 13.15921912495434, 0.5337659561884281], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.6666666666666666], "xyz": [0.0, 9.052293251826448, 6.929100784583491], "properties": {}, "label": "O"}]} | false | 148 | trigonal | -3.905976 | -19.764127 | -0.524608 | 0.07742 | false | null | AVAILABLE | AVAILABLE | 0 | 0.4116 | 0.4314 | 0.420195 | false | true | None | null | AVAILABLE | true | FM | 1.999096 | 0.00271 | 1.999096 | 1 | 5 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Se4.33333333+",
"Hg2+",
"O2-"
] | false | 15,532 |
mp-1180309 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.333471460000001, 0.0, 0.0], [0.0, 6.333471460000001, 0.0], [0.0, 0.0, 6.333471460000001]], "pbc": [true, true, true], "a": 6.333471460000001, "b": 6.333471460000001, "c": 6.333471460000001, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 254.05365864176255}, "properties": {}, "sites": [{"species": [{"element": "Mn", "occu": 1}], "abc": [0.17857080000000003, 0.8214292, 0.32142919999999997], "xyz": [1.1309730653893684, 5.2024983946106325, 2.035762664610632], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.32142919999999997, 0.17857080000000003, 0.8214292], "xyz": [2.035762664610632, 1.1309730653893684, 5.2024983946106325], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.8214292, 0.32142919999999986, 0.17857080000000003], "xyz": [5.2024983946106325, 2.0357626646106315, 1.1309730653893684], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.6785708, 0.6785708, 0.6785708], "xyz": [4.297708795389369, 4.297708795389369, 4.297708795389369], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.5714291999999999, 0.42857080000000003, 0.9285708], "xyz": [3.6191305296106315, 2.7143409303893686, 5.881076660389369], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.42857080000000003, 0.9285708, 0.5714292], "xyz": [2.7143409303893686, 5.881076660389369, 3.6191305296106324], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.9285708, 0.5714292, 0.42857080000000003], "xyz": [5.881076660389369, 3.6191305296106324, 2.7143409303893686], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.07142919999999986, 0.07142919999999997, 0.07142919999999986], "xyz": [0.45239479961063117, 0.4523947996106319, 0.45239479961063117], "properties": {}, "label": "Mn"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.79587916, 0.95412084, 0.375], "xyz": [5.040677945468775, 6.042897109531228, 2.3750517975000003], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.70412084, 0.04587916000000003, 0.875], "xyz": [4.459529244531227, 0.29057435046877383, 5.541787527500001], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.20412083999999986, 0.45412083999999997, 0.125], "xyz": [1.2927935145312257, 2.8761613795312266, 0.7916839325000001], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.29587916000000003, 0.5458791600000001, 0.625], "xyz": [1.8739422154687742, 3.457310080468775, 3.9584196625000008], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.95412084, 0.375, 0.79587916], "xyz": [6.042897109531228, 2.3750517975000003, 5.040677945468775], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.04587916000000003, 0.875, 0.70412084], "xyz": [0.29057435046877383, 5.541787527500001, 4.459529244531227], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.45412083999999997, 0.125, 0.20412083999999986], "xyz": [2.8761613795312266, 0.7916839325000001, 1.2927935145312257], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.5458791600000001, 0.625, 0.29587916000000003], "xyz": [3.457310080468775, 3.9584196625000008, 1.8739422154687742], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.375, 0.79587916, 0.95412084], "xyz": [2.3750517975000003, 5.040677945468775, 6.042897109531228], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.875, 0.70412084, 0.04587916000000003], "xyz": [5.541787527500001, 4.459529244531227, 0.29057435046877383], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.125, 0.20412083999999986, 0.45412083999999997], "xyz": [0.7916839325000001, 1.2927935145312257, 2.8761613795312266], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.625, 0.29587916000000003, 0.5458791600000001], "xyz": [3.9584196625000008, 1.8739422154687742, 3.457310080468775], "properties": {}, "label": "Al"}]} | false | 213 | cubic | -10.066064 | -6.157855 | -0.245704 | 0.028598 | false | null | AVAILABLE | null | 0 | null | null | 8.467065 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0.000123 | 0 | 0.000031 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [] | false | 13,350 |
mp-2713812 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.724664348137132, 0.0, 0.0], [-4.360814628219518, 7.567385087687589, 0.0], [-0.06926081230302158, -0.03942763131225018, 22.32527474011326]], "pbc": [true, true, true], "a": 8.724664348137132, "b": 8.73395793939093, "c": 22.325416990949375, "alpha": 89.99892175323279, "beta": 90.17775070440042, "gamma": 119.95331627482986, "volume": 1473.979267404444}, "properties": {}, "sites": [{"species": [{"element": "Na", "occu": 1}], "abc": [0.029178210000000315, 0.3351578400000001, 0.08143230000000001], "xyz": [-1.2126311901506992, 2.5330577577362754, 1.8179984702193255], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.9641438299999999, 0.66770459, 0.91716318], "xyz": [5.43657188981485, 5.016616185632345, 20.47591997501595], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.70431053, 0.66877443, 0.4169402], "xyz": [3.199594036851614, 5.044434684123912, 9.30830451519777], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.011797510000000067, 0.012048380000000034, 0.4991308], "xyz": [0.015818358489987257, 0.07149518598380518, 11.143232241252525], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.99493529, 0.99809863, 0.99835533], "xyz": [4.258806446133768, 7.513633902833553, 22.28855703050644], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.6535122, 0.31750330000000004, 0.83326639], "xyz": [4.259388850228487, 2.3698160177017895, 18.602901088452366], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.6639757399999999, 0.31907205000000005, 0.33275834000000004], "xyz": [4.378504290780975, 2.401421199922313, 7.428921362564021], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.3439721900000001, 0.68290037, 0.16379250999999995], "xyz": [0.011695577439380806, 5.16131212561835, 3.6567127861227475], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.33641105000000016, 0.66580466, 0.66242602], "xyz": [-0.014257370846200497, 5.012282366508704, 14.788842891499762], "properties": {}, "label": "Na"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.9919224999999999, 0.99210871, 0.65200197], "xyz": [4.28263051044769, 7.481961764130951, 14.556123111345086], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.99161994, 0.98591881, 0.15229106000000003], "xyz": [4.341594166013014, 7.454822824698862, 3.399939754963074], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.66509263, 0.34156597, 0.68656971], "xyz": [4.265651702874522, 2.5576914104435082, 15.327857403989887], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.67274867, 0.33088417999999997, 0.18640727], "xyz": [4.413671045075865, 2.496578412368253, 4.161593516304473], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.3299457900000001, 0.66786285, 0.30877745999999995], "xyz": [-0.055145992793899035, 5.041801007860121, 6.893541628054332], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.33832682000000014, 0.66703422, 0.80831903], "xyz": [-0.013009472244176208, 5.015834704707807, 18.045944422411853], "properties": {}, "label": "Ti"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.005797660000000149, 0.005146560000000086, 0.34387235000000005], "xyz": [0.004322565082063259, 0.025387929162613038, 7.677044689278388], "properties": {}, "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.0008508600000001199, 0.006881920000000051, 0.84335783], "xyz": [-0.08099895786689326, 0.018826537197119998, 18.828195258975732], "properties": {}, "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.66605194, 0.32755913999999997, 0.98696211], "xyz": [4.314297128155663, 2.4398525731795306, 22.034200263831888], "properties": {}, "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.66761849, 0.33357225, 0.48593474000000003], "xyz": [4.33644425567339, 2.5051104145458623, 10.848626576265506], "properties": {}, "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.3425999700000002, 0.68310347, 0.021655630000000037], "xyz": [0.008682252843606207, 5.168453182030173, 0.48346788942023977], "properties": {}, "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.33831980000000017, 0.6652154800000001, 0.52129158], "xyz": [0.014740222949292406, 5.013388411228522, 11.637977743207731], "properties": {}, "label": "Zn"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.7049713200000001, 0.70152912, 0.25312602000000006], "xyz": [3.073867979684978, 5.2987608418745005, 5.651107940371405], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.99998423, 0.29099637, 0.24995853], "xyz": [7.438233202295714, 2.1922263181450283, 5.580392855884843], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.29499195, 0.004385989999999978, 0.25102917999999996], "xyz": [2.5371927748826657, 0.02329298936309023, 5.604295411285344], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.99887299, 0.70588905, 0.75239718], "xyz": [5.584468629168858, 5.312069031918543, 16.797473757186452], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.7080988600000001, 0.0050534700000000425, 0.75060505], "xyz": [6.1039001174175285, 0.00864697434656381, 16.75746396256645], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.2909522200000001, 0.28935545, 0.75018194], "xyz": [1.2246767711908542, 2.1600862204237035, 16.748017915571165], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.66977979, 0.62918869, 0.58199728], "xyz": [3.059519007282551, 4.738366335867117, 12.993249173998624], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.6694653500000001, 0.040609519999999996, 0.08456416999999994], "xyz": [5.657912899491244, 0.30397371114916444, 1.8879183284196424], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.95554604, 0.62852633, 0.08206689], "xyz": [5.590247634641908, 4.753065073779146, 1.8321658663166538], "properties": {}, "label": "P"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.37119281000000004, 0.04315289000000002, 0.5845906], "xyz": [3.0098617019091822, 0.3035055136312159, 13.051145755487655], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.95639353, 0.32835711, 0.58477051], "xyz": [6.871806364878684, 2.461748581579637, 13.05516229566615], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.37214822000000003, 0.32760247000000003, 0.08446288999999996], "xyz": [1.8124046954689876, 2.475763874481134, 1.885657224593964], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.04590765000000008, 0.37415807000000006, 0.916743], "xyz": [-1.2945995125137333, 2.7952531943438834, 20.466539341075652], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.33529759000000003, 0.95950532, 0.91512315], "xyz": [-1.3222480785474477, 7.224865111961404, 20.43037574478788], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.62213742, 0.66631884, 0.91625665], "xyz": [2.458786543528712, 5.006165424077695, 20.4556814437058], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.32864824000000015, 0.3738094400000001, 0.41611869], "xyz": [1.2084111900036014, 2.812353407601393, 9.28996407874602], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.046280589999999955, 0.6672480500000001, 0.41683004999999995], "xyz": [-2.534832431362506, 5.0328883218273575, 9.305845386185148], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.62275747, 0.95940834, 0.41628273000000005], "xyz": [1.2207158925097559, 7.243799323119008, 9.29362631681439], "properties": {}, "label": "S"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.80940521, 0.76980167, 0.31090584999999993], "xyz": [3.683292803798873, 5.813127396808381, 6.941058519558441], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9599958399999999, 0.18048539, 0.30560622000000004], "xyz": [7.567411615673998, 1.3537531194625885, 6.822742823787497], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.2259347100000001, 0.041016550000000075, 0.30769296], "xyz": [1.771027873755084, 0.298256424234138, 6.8693298675986805], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9611052999999999, 0.77125565, 0.8102873], "xyz": [4.965897068501867, 5.8044407956834, 18.08988659092458], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.81606376, 0.04349906000000006, 0.80710563], "xyz": [6.874290263968796, 0.29735187476274677, 18.0188549340422], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.22619386000000008, 0.18266278000000008, 0.80689834], "xyz": [1.121020548579919, 1.3504655071915728, 18.014227127841323], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.16832138000000008, 0.19945149, 0.69562814], "xyz": [0.5505967978658243, 1.481899261308724, 15.530089342453971], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.028443200000000113, 0.8315059800000001, 0.69858228], "xyz": [-3.426270444222368, 6.2647825087979445, 15.59604132957473], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7988688899999999, 0.97052412, 0.69588379], "xyz": [2.689389667319104, 7.316892703420829, 15.535796798941282], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.03182431000000008, 0.20749200000000007, 0.19334618000000003], "xyz": [-0.640569039459946, 1.5625486847138017, 4.316506588451393], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.16993811000000003, 0.97140388, 0.19638672999999995], "xyz": [-2.767061184551725, 7.343244172048806, 4.384387702562442], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8014970800000001, 0.82937234, 0.19913197000000005], "xyz": [3.3622619245016634, 6.268328575960919, 4.445675939789993], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.4850717600000001, 0.13620012000000004, 0.63751287], "xyz": [3.593990155869048, 1.005543134634086, 14.23264997310811], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.65400169, 0.50420691, 0.6354917], "xyz": [3.4631776882332432, 3.7904719193934433, 14.187526797561635], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8614159100000001, 0.34524713, 0.63753036], "xyz": [5.965850073438862, 2.587481671144493, 14.233040442163313], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6506973200000001, 0.14188269000000003, 0.13928403], "xyz": [5.048744674130607, 1.0681893131244768, 3.109554236660178], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.48203203000000017, 0.3475341800000001, 0.13760538], "xyz": [2.6805048704548287, 2.624499517004513, 3.0720779142176866], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.84982275, 0.50142425, 0.13468893000000004], "xyz": [5.21847138011683, 3.7891599265810525, 3.0069673667018844], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8553072399999999, 0.5623483300000001, 0.022506169999999992], "xyz": [5.0084129642967214, 4.254619001555009, 0.5024564285976947], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7151472600000002, 0.15598601000000006, 0.028350230000000032], "xyz": [5.557230168825584, 1.17928842354583, 0.6329266736954019], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.4451268100000001, 0.3003015700000001, 0.028923640000000028], "xyz": [2.5720192554725636, 2.271357232013043, 0.6457282094841301], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7030923299999999, 0.5606343899999999, 0.5230182], "xyz": [3.6531972706234774, 4.2219149537716305, 11.676525009079505], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.85385581, 0.2971011500000001, 0.52914837], "xyz": [6.117353057040892, 2.2274157452029963, 11.813382738533107], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.44468489, 0.14484109999999994, 0.52915917], "xyz": [3.211451224339084, 1.0752048875640103, 11.8136238515003], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.14121718000000005, 0.45490954, 0.97339569], "xyz": [-0.8191218570398073, 3.4040969828565677, 21.73132621009212], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3063904300000001, 0.85143551, 0.96941658], "xyz": [-1.106941345552956, 6.404918581997454, 21.642491486120985], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5384887, 0.68320007, 0.97068984], "xyz": [1.6515935366954233, 5.131766020495051, 21.670917365436583], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3114513700000001, 0.45618523000000005, 0.47120556], "xyz": [0.6953333600084821, 3.433550787633371, 10.519793586068925], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.14751162000000007, 0.6845104099999999, 0.47138945], "xyz": [-1.7306824533646605, 5.161368099561832, 10.523898980840883], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.54214118, 0.85130892, 0.47031741000000005], "xyz": [0.9850248674763833, 6.423638924782215, 10.499965393308493], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.51295983, 0.86451999, 0.36152688], "xyz": [0.6803512766691161, 6.527901531799716, 8.071186921935958], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3495896800000001, 0.4896518800000001, 0.36239369], "xyz": [0.8896718551905922, 3.691096010070988, 8.090538693333436], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.14113097000000008, 0.6549109900000001, 0.36194072], "xyz": [-1.6496933912694554, 4.941693194223666, 8.080426013634407], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3503715100000001, 0.86408704, 0.86084244], "xyz": [-0.770872228846245, 6.504938402617852, 19.218543980949466], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.51483842, 0.65524508, 0.86122923], "xyz": [1.5747406420434773, 4.924535618616889, 19.227179173966192], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.14530162000000002, 0.49158991, 0.86410336], "xyz": [-0.9358731074999173, 3.6859806054979276, 19.291344915854996], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7997955999999999, 0.9744293900000001, 0.41074544], "xyz": [2.7001936562137616, 7.357687715119007, 9.170004796248708], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.17321775000000006, 0.1975714, 0.41032209], "xyz": [0.6212752353924481, 1.4789208380297678, 9.160553391187479], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.021969410000000078, 0.8234406900000001, 0.41227254], "xyz": [-3.4277508092571956, 6.215037868393895, 9.204097723304335], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.17290307000000005, 0.9739549399999999, 0.90955382], "xyz": [-2.8017121354727195, 7.334430536362052, 20.306038922419525], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.80237853, 0.82298832, 0.91182826], "xyz": [3.348429883723424, 6.191918311653691, 20.356816420299428], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.025768760000000168, 0.19795103000000008, 0.91099002], "xyz": [-0.7014998744125631, 1.4620534938766998, 20.338102482001275], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.19284197000000014, 0.026339050000000072, 0.59298982], "xyz": [1.5265507893295034, 0.17593755019898075, 13.23866064959031], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8383164, 0.81392157, 0.59489825], "xyz": [3.723464982826625, 6.135802522495967, 13.281266873662583], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9772530399999999, 0.16909549999999995, 0.59310349], "xyz": [7.747731797733381, 1.2562260993613477, 13.241198363570017], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8395138100000001, 0.025407980000000017, 0.09569667000000004], "xyz": [7.207048687919368, 0.1884988759376946, 2.1364544494639555], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.1901799700000001, 0.16897536000000007, 0.09142267999999998], "xyz": [0.9160541732124113, 1.2750970397300248, 2.0410364484774575], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9780426799999999, 0.81421229, 0.09462586000000006], "xyz": [4.975911372515909, 6.157727068037278, 2.1125483220194954], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.4803328200000001, 0.32079455000000007, 0.73765385], "xyz": [2.7407265587516223, 2.3984919498475894, 16.468324864352297], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8399096099999999, 0.5192599099999999, 0.73870188], "xyz": [5.012370126390242, 3.9003144341936933, 16.49172242203818], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.67784608, 0.16086907, 0.73703267], "xyz": [5.161411852598375, 1.1882987490103276, 16.45445685018923], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.84117529, 0.32287652000000006, 0.23929926], "xyz": [5.914393350541189, 2.4338959596158896, 5.342421724605797], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.48106448, 0.16140058999999995, 0.23821302], "xyz": [3.476789236669512, 1.2119882427836406, 5.318171118172095], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.67831039, 0.5176921800000001, 0.23870612999999996], "xyz": [3.6439378646796317, 3.9081644656588654, 5.329179934399192], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8712371400000001, 0.36739618, 0.91606079], "xyz": [5.935657863600642, 2.744110266717657, 20.451308815395198], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.4966184600000001, 0.13301512000000004, 0.91819736], "xyz": [3.6891799965103025, 0.970374288543014, 20.49900832764668], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6363388299999999, 0.5036476, 0.91599837], "xyz": [3.292086090714199, 3.7751796916746616, 20.44991527174592], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.4966501400000001, 0.36654245, 0.41718309], "xyz": [2.7057876524394104, 2.757319329072249, 9.313727101179397], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.86866921, 0.50430171, 0.41659735], "xyz": [5.350827141943044, 3.7998197932278908, 9.300650294753122], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.63488606, 0.13328517, 0.41901855], "xyz": [4.928914288607493, 0.9920992989655117, 9.354704249953885], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.13583925000000008, 0.63647427, 0.08197045999999997], "xyz": [-1.5960717861931035, 4.813213998419469, 1.8300130400734638], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5060265100000001, 0.85889461, 0.08238663999999996], "xyz": [0.6637251060130444, 6.496337953542273, 1.8393043729148038], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.34915905000000014, 0.48471113000000005, 0.08207339000000002], "xyz": [0.9268756595397564, 3.6647598176367344, 1.832310980602465], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.50381752, 0.64553924, 0.58267812], "xyz": [1.54020503392676, 4.862070400204104, 13.008449114052683], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.13132394000000025, 0.48897079000000004, 0.58269216], "xyz": [-1.0269114087533544, 3.6772560929078018, 13.008762560910036], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.35232209000000003, 0.86620824, 0.58247356], "xyz": [-0.743824178302753, 6.531965765435299, 13.003882255851845], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5197073400000001, 0.68786831, 0.25740244], "xyz": [1.5167780101433652, 5.195215622883671, 5.74658019177552], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.16773464000000005, 0.47964345, 0.25760962], "xyz": [-0.6460499910723329, 3.6194897538171795, 5.751205542196176], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.31145299000000004, 0.83333382, 0.25648642], "xyz": [-0.9344559722662336, 6.296045270529374, 5.726129793608081], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.1676452100000001, 0.68758359, 0.75726785], "xyz": [-1.5882253769946904, 5.173352527910278, 16.90621280310488], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.52150812, 0.83325085, 0.75648214], "xyz": [0.8639362386625461, 6.275703757682787, 16.888671611488824], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3110800400000001, 0.47807452, 0.75709733], "xyz": [0.5768373981418006, 3.587923439056673, 16.902405897256195], "properties": {}, "label": "O"}]} | false | 1 | triclinic | -6.607817 | -7.053439 | -2.462859 | 0.031703 | false | null | AVAILABLE | null | 2.2971 | 2.8863 | 0.5892 | 0.862181 | true | false | None | null | null | false | NM | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Zn2+",
"S6+",
"P5+",
"O2-",
"Na+",
"Ti4+"
] | true | 2,532 |
mp-1226173 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[13.13293, 0.0, 0.0], [0.0, 13.221856, 0.0], [0.0, 0.0, 20.337682]], "pbc": [true, true, true], "a": 13.13293, "b": 13.221856, "c": 20.337682, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3531.4698660475483}, "properties": {}, "sites": [{"species": [{"element": "Cs", "occu": 1}], "abc": [0.3961959999999998, 0.857327, 0.6253569999999999], "xyz": [5.2032143342799975, 11.335454138912, 12.718311802474], "properties": {}, "label": "Cs"}, {"species": [{"element": "Cs", "occu": 1}], "abc": [0.10380400000000017, 0.642673, 0.6253569999999999], "xyz": [1.3632506657200023, 8.497329861088001, 12.718311802474], "properties": {}, "label": "Cs"}, {"species": [{"element": "Cs", "occu": 1}], "abc": [0.14619599999999977, 0.892673, 0.8753569999999999], "xyz": [1.919981834279997, 11.802793861088002, 17.802732302474], "properties": {}, "label": "Cs"}, {"species": [{"element": "Cs", "occu": 1}], "abc": [0.3538040000000002, 0.607327, 0.8753569999999999], "xyz": [4.646483165720002, 8.029990138912, 17.802732302474], "properties": {}, "label": "Cs"}, {"species": [{"element": "Cs", "occu": 1}], "abc": [0.3961959999999998, 0.35732699999999995, 0.12535699999999994], "xyz": [5.2032143342799975, 4.724526138911999, 2.5494708024739987], "properties": {}, "label": "Cs"}, {"species": [{"element": "Cs", "occu": 1}], "abc": [0.10380400000000017, 0.14267300000000005, 0.12535699999999994], "xyz": [1.3632506657200023, 1.8864018610880007, 2.5494708024739987], "properties": {}, "label": "Cs"}, {"species": [{"element": "Cs", "occu": 1}], "abc": [0.14619599999999977, 0.39267300000000005, 0.37535699999999994], "xyz": [1.919981834279997, 5.191865861088001, 7.633891302473999], "properties": {}, "label": "Cs"}, {"species": [{"element": "Cs", "occu": 1}], "abc": [0.3538040000000002, 0.10732699999999995, 0.37535699999999994], "xyz": [4.646483165720002, 1.4190621389119995, 7.633891302473999], "properties": {}, "label": "Cs"}, {"species": [{"element": "Cs", "occu": 1}], "abc": [0.8961959999999998, 0.857327, 0.12535699999999994], "xyz": [11.769679334279997, 11.335454138912, 2.5494708024739987], "properties": {}, "label": "Cs"}, {"species": [{"element": "Cs", "occu": 1}], "abc": [0.6038040000000002, 0.642673, 0.12535699999999994], "xyz": [7.929715665720003, 8.497329861088001, 2.5494708024739987], "properties": {}, "label": "Cs"}, {"species": [{"element": "Cs", "occu": 1}], "abc": [0.6461959999999998, 0.892673, 0.37535699999999994], "xyz": [8.486446834279997, 11.802793861088002, 7.633891302473999], "properties": {}, "label": "Cs"}, {"species": [{"element": "Cs", "occu": 1}], "abc": [0.8538040000000002, 0.607327, 0.37535699999999994], "xyz": [11.212948165720004, 8.029990138912, 7.633891302473999], "properties": {}, "label": "Cs"}, {"species": [{"element": "Cs", "occu": 1}], "abc": [0.8961959999999998, 0.35732699999999995, 0.6253569999999999], "xyz": [11.769679334279997, 4.724526138911999, 12.718311802474], "properties": {}, "label": "Cs"}, {"species": [{"element": "Cs", "occu": 1}], "abc": [0.6038040000000002, 0.14267300000000005, 0.6253569999999999], "xyz": [7.929715665720003, 1.8864018610880007, 12.718311802474], "properties": {}, "label": "Cs"}, {"species": [{"element": "Cs", "occu": 1}], "abc": [0.6461959999999998, 0.39267300000000005, 0.8753569999999999], "xyz": [8.486446834279997, 5.191865861088001, 17.802732302474], "properties": {}, "label": "Cs"}, {"species": [{"element": "Cs", "occu": 1}], "abc": [0.8538040000000002, 0.10732699999999995, 0.8753569999999999], "xyz": [11.212948165720004, 1.4190621389119995, 17.802732302474], "properties": {}, "label": "Cs"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.25, 0.25, 0.5124509999999999], "xyz": [3.2832325, 3.305464, 10.422065478581999], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.0, 0.0, 0.7426679999999999], "xyz": [0.0, 0.0, 15.104145615575998], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.25, 0.25, 0.9926679999999999], "xyz": [3.2832325, 3.305464, 20.188566115576], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.5, 0.0, 0.7624509999999999], "xyz": [6.566465, 0.0, 15.506485978581999], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.7452639999999999, 0.9922915, 0.5125414999999999], "xyz": [9.787499943519999, 13.119935323024, 10.423906038802999], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.25531349999999986, 0.002563999999999955, 0.7433644999999999], "xyz": [3.3530143235549983, 0.03390083878399941, 15.118310811088998], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.2547360000000001, 0.007708500000000007, 0.5125414999999999], "xyz": [3.345430056480001, 0.1019206769760001, 10.423906038802999], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.24468650000000014, 0.49743600000000004, 0.7433644999999999], "xyz": [3.2134506764450017, 6.577027161216001, 15.118310811088998], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.49468650000000014, 0.752564, 0.9933644999999999], "xyz": [6.496683176445002, 9.950292838784002, 20.202731311089], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.4952639999999999, 0.7577085, 0.7625414999999999], "xyz": [6.504267443519999, 10.018312676976, 15.508326538802999], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.5053134999999999, 0.24743600000000004, 0.9933644999999999], "xyz": [6.636246823554998, 3.271563161216001, 20.202731311089], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.5047360000000001, 0.24229149999999988, 0.7625414999999999], "xyz": [6.628662556480001, 3.2035433230239985, 15.508326538802999], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.25, 0.75, 0.7481989999999998], "xyz": [3.2832325, 9.916392, 15.216633334717997], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.0, 0.0, 0.9981989999999998], "xyz": [0.0, 0.0, 20.301053834717997], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.0, 0.0, 0.5044449999999998], "xyz": [0.0, 0.0, 10.259241996489997], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.25, 0.25, 0.7544449999999998], "xyz": [3.2832325, 3.305464, 15.343662496489998], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.6446109999999998, 0.8924539999999999, 0.9056569999999999], "xyz": [8.465631140229998, 11.799898274623999, 18.418964067074], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.3553890000000002, 0.10754600000000014, 0.9056569999999999], "xyz": [4.6672988597700025, 1.4219577253760018, 18.418964067074], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.8946109999999998, 0.8575460000000001, 0.6556569999999999], "xyz": [11.748863640229997, 11.338349725376002, 13.334543567073998], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.10538900000000018, 0.14245399999999986, 0.6556569999999999], "xyz": [1.3840663597700023, 1.8835062746239983, 13.334543567073998], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.25, 0.75, 0.01245099999999999], "xyz": [3.2832325, 9.916392, 0.2532244785819998], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.0, 0.5, 0.24266799999999988], "xyz": [0.0, 6.610928, 4.935304615575998], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.25, 0.75, 0.4926679999999999], "xyz": [3.2832325, 9.916392, 10.019725115575998], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.5, 0.5, 0.262451], "xyz": [6.566465, 6.610928, 5.337644978582], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.7452639999999999, 0.4922914999999999, 0.012541499999999761], "xyz": [9.787499943519999, 6.509007323023999, 0.25506503880299514], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.25531349999999986, 0.502564, 0.24336449999999976], "xyz": [3.3530143235549983, 6.644828838784001, 4.949469811088996], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.2547360000000001, 0.5077085, 0.012541499999999761], "xyz": [3.345430056480001, 6.712848676976001, 0.25506503880299514], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.24468650000000014, 0.997436, 0.24336449999999976], "xyz": [3.2134506764450017, 13.187955161216001, 4.949469811088996], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.49468650000000014, 0.252564, 0.49336449999999976], "xyz": [6.496683176445002, 3.3393648387840003, 10.033890311088996], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.4952639999999999, 0.2577085000000001, 0.26254149999999976], "xyz": [6.504267443519999, 3.407384676976002, 5.339485538802996], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.5053134999999999, 0.747436, 0.49336449999999976], "xyz": [6.636246823554998, 9.882491161216, 10.033890311088996], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.5047360000000001, 0.7422914999999999, 0.26254149999999976], "xyz": [6.628662556480001, 9.814471323024, 5.339485538802996], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.25, 0.25, 0.24819899999999984], "xyz": [3.2832325, 3.305464, 5.047792334717997], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.0, 0.5, 0.49819899999999984], "xyz": [0.0, 6.610928, 10.132212834717997], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.0, 0.5, 0.00444499999999981], "xyz": [0.0, 6.610928, 0.09040099648999614], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.25, 0.75, 0.2544449999999998], "xyz": [3.2832325, 9.916392, 5.174821496489996], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.6446109999999998, 0.39245399999999986, 0.40565699999999993], "xyz": [8.465631140229998, 5.1889702746239985, 8.250123067073998], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.3553890000000002, 0.6075460000000001, 0.40565699999999993], "xyz": [4.6672988597700025, 8.032885725376003, 8.250123067073998], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.8946109999999998, 0.35754600000000014, 0.15565699999999993], "xyz": [11.748863640229997, 4.7274217253760025, 3.165702567073999], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.10538900000000018, 0.6424539999999999, 0.15565699999999993], "xyz": [1.3840663597700023, 8.494434274623998, 3.165702567073999], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.75, 0.25, 0.01245099999999999], "xyz": [9.8496975, 3.305464, 0.2532244785819998], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.5, 0.0, 0.24266799999999988], "xyz": [6.566465, 0.0, 4.935304615575998], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.75, 0.25, 0.4926679999999999], "xyz": [9.8496975, 3.305464, 10.019725115575998], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.0, 0.0, 0.262451], "xyz": [0.0, 0.0, 5.337644978582], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.24526399999999993, 0.9922915, 0.012541499999999761], "xyz": [3.221034943519999, 13.119935323024, 0.25506503880299514], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.7553134999999999, 0.002563999999999955, 0.24336449999999976], "xyz": [9.919479323554999, 0.03390083878399941, 4.949469811088996], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.7547360000000001, 0.007708500000000007, 0.012541499999999761], "xyz": [9.91189505648, 0.1019206769760001, 0.25506503880299514], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.7446865000000001, 0.49743600000000004, 0.24336449999999976], "xyz": [9.779915676445002, 6.577027161216001, 4.949469811088996], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.9946865000000001, 0.752564, 0.49336449999999976], "xyz": [13.063148176445003, 9.950292838784002, 10.033890311088996], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.9952639999999999, 0.7577085, 0.26254149999999976], "xyz": [13.070732443519999, 10.018312676976, 5.339485538802996], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.005313499999999749, 0.24743600000000004, 0.49336449999999976], "xyz": [0.06978182355499671, 3.271563161216001, 10.033890311088996], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.0047360000000000735, 0.24229149999999988, 0.26254149999999976], "xyz": [0.062197556480000964, 3.2035433230239985, 5.339485538802996], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.75, 0.75, 0.24819899999999984], "xyz": [9.8496975, 9.916392, 5.047792334717997], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.5, 0.0, 0.49819899999999984], "xyz": [6.566465, 0.0, 10.132212834717997], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.5, 0.0, 0.00444499999999981], "xyz": [6.566465, 0.0, 0.09040099648999614], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.75, 0.25, 0.2544449999999998], "xyz": [9.8496975, 3.305464, 5.174821496489996], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.14461099999999982, 0.8924539999999999, 0.40565699999999993], "xyz": [1.8991661402299977, 11.799898274623999, 8.250123067073998], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.8553890000000002, 0.10754600000000014, 0.40565699999999993], "xyz": [11.233763859770002, 1.4219577253760018, 8.250123067073998], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.3946109999999998, 0.8575460000000001, 0.15565699999999993], "xyz": [5.182398640229998, 11.338349725376002, 3.165702567073999], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.6053890000000002, 0.14245399999999986, 0.15565699999999993], "xyz": [7.950531359770002, 1.8835062746239983, 3.165702567073999], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.75, 0.75, 0.5124509999999999], "xyz": [9.8496975, 9.916392, 10.422065478581999], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.5, 0.5, 0.7426679999999999], "xyz": [6.566465, 6.610928, 15.104145615575998], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.75, 0.75, 0.9926679999999999], "xyz": [9.8496975, 9.916392, 20.188566115576], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.0, 0.5, 0.7624509999999999], "xyz": [0.0, 6.610928, 15.506485978581999], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.24526399999999993, 0.4922914999999999, 0.5125414999999999], "xyz": [3.221034943519999, 6.509007323023999, 10.423906038802999], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.7553134999999999, 0.502564, 0.7433644999999999], "xyz": [9.919479323554999, 6.644828838784001, 15.118310811088998], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.7547360000000001, 0.5077085, 0.5125414999999999], "xyz": [9.91189505648, 6.712848676976001, 10.423906038802999], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.7446865000000001, 0.997436, 0.7433644999999999], "xyz": [9.779915676445002, 13.187955161216001, 15.118310811088998], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.9946865000000001, 0.252564, 0.9933644999999999], "xyz": [13.063148176445003, 3.3393648387840003, 20.202731311089], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.9952639999999999, 0.2577085000000001, 0.7625414999999999], "xyz": [13.070732443519999, 3.407384676976002, 15.508326538802999], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.005313499999999749, 0.747436, 0.9933644999999999], "xyz": [0.06978182355499671, 9.882491161216, 20.202731311089], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.0047360000000000735, 0.7422914999999999, 0.7625414999999999], "xyz": [0.062197556480000964, 9.814471323024, 15.508326538802999], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.75, 0.25, 0.7481989999999998], "xyz": [9.8496975, 3.305464, 15.216633334717997], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.5, 0.5, 0.9981989999999998], "xyz": [6.566465, 6.610928, 20.301053834717997], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.5, 0.5, 0.5044449999999998], "xyz": [6.566465, 6.610928, 10.259241996489997], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.75, 0.75, 0.7544449999999998], "xyz": [9.8496975, 9.916392, 15.343662496489998], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.14461099999999982, 0.39245399999999986, 0.9056569999999999], "xyz": [1.8991661402299977, 5.1889702746239985, 18.418964067074], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.8553890000000002, 0.6075460000000001, 0.9056569999999999], "xyz": [11.233763859770002, 8.032885725376003, 18.418964067074], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.3946109999999998, 0.35754600000000014, 0.6556569999999999], "xyz": [5.182398640229998, 4.7274217253760025, 13.334543567073998], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.6053890000000002, 0.6424539999999999, 0.6556569999999999], "xyz": [7.950531359770002, 8.494434274623998, 13.334543567073998], "properties": {}, "label": "Na"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.4178484999999999, 0.8779729999999999, 0.8787364999999999], "xyz": [5.487575101104999, 11.608432577888, 17.871463498793], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.12707399999999996, 0.1688044999999999, 0.8702634999999999], "xyz": [1.6688539468199994, 2.231908791151999, 17.699142319207], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.5821515000000002, 0.12202700000000011, 0.8787364999999999], "xyz": [7.645354898895002, 1.6134234221120014, 17.871463498793], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.37292600000000004, 0.3311955000000001, 0.8702634999999999], "xyz": [4.89761105318, 4.3790192088480016, 17.699142319207], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.12292600000000004, 0.9188044999999999, 0.6202634999999999], "xyz": [1.6143785531800006, 12.148300791152, 12.614721819206999], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.16784849999999985, 0.3720270000000001, 0.6287365], "xyz": [2.204342601104998, 4.918887422112002, 12.787042998793002], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.8770739999999999, 0.08119550000000009, 0.6202634999999999], "xyz": [11.518551446819998, 1.0735552088480012, 12.614721819206999], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.3321515000000001, 0.1279729999999999, 0.6287365], "xyz": [4.362122398895001, 1.6920405778879988, 12.787042998793002], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.4178484999999999, 0.3779729999999999, 0.37873650000000003], "xyz": [5.487575101104999, 4.997504577887999, 7.702622498793001], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.12707399999999996, 0.6688044999999999, 0.37026349999999986], "xyz": [1.6688539468199994, 8.842836791152, 7.530301319206997], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.5821515000000002, 0.6220270000000001, 0.37873650000000003], "xyz": [7.645354898895002, 8.224351422112003, 7.702622498793001], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.37292600000000004, 0.8311955000000001, 0.37026349999999986], "xyz": [4.89761105318, 10.989947208848001, 7.530301319206997], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.12292600000000004, 0.4188044999999998, 0.12026349999999986], "xyz": [1.6143785531800006, 5.537372791151998, 2.445880819206997], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.16784849999999985, 0.8720270000000001, 0.12873650000000003], "xyz": [2.204342601104998, 11.529815422112001, 2.6182019987930008], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.8770739999999999, 0.5811955000000001, 0.12026349999999986], "xyz": [11.518551446819998, 7.684483208848001, 2.445880819206997], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.3321515000000001, 0.6279729999999999, 0.12873650000000003], "xyz": [4.362122398895001, 8.302968577887999, 2.6182019987930008], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.9178484999999998, 0.8779729999999999, 0.37873650000000003], "xyz": [12.054040101104999, 11.608432577888, 7.702622498793001], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.6270739999999999, 0.1688044999999999, 0.37026349999999986], "xyz": [8.23531894682, 2.231908791151999, 7.530301319206997], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.08215150000000015, 0.12202700000000011, 0.37873650000000003], "xyz": [1.078889898895002, 1.6134234221120014, 7.702622498793001], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.8729260000000001, 0.3311955000000001, 0.37026349999999986], "xyz": [11.464076053180001, 4.3790192088480016, 7.530301319206997], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.6229260000000001, 0.9188044999999999, 0.12026349999999986], "xyz": [8.18084355318, 12.148300791152, 2.445880819206997], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.6678484999999998, 0.3720270000000001, 0.12873650000000003], "xyz": [8.770807601104998, 4.918887422112002, 2.6182019987930008], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.3770739999999999, 0.08119550000000009, 0.12026349999999986], "xyz": [4.952086446819999, 1.0735552088480012, 2.445880819206997], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.8321515000000002, 0.1279729999999999, 0.12873650000000003], "xyz": [10.928587398895003, 1.6920405778879988, 2.6182019987930008], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.9178484999999998, 0.3779729999999999, 0.8787364999999999], "xyz": [12.054040101104999, 4.997504577887999, 17.871463498793], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.6270739999999999, 0.6688044999999999, 0.8702634999999999], "xyz": [8.23531894682, 8.842836791152, 17.699142319207], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.08215150000000015, 0.6220270000000001, 0.8787364999999999], "xyz": [1.078889898895002, 8.224351422112003, 17.871463498793], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.8729260000000001, 0.8311955000000001, 0.8702634999999999], "xyz": [11.464076053180001, 10.989947208848001, 17.699142319207], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.6229260000000001, 0.4188044999999998, 0.6202634999999999], "xyz": [8.18084355318, 5.537372791151998, 12.614721819206999], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.6678484999999998, 0.8720270000000001, 0.6287365], "xyz": [8.770807601104998, 11.529815422112001, 12.787042998793002], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.3770739999999999, 0.5811955000000001, 0.6202634999999999], "xyz": [4.952086446819999, 7.684483208848001, 12.614721819206999], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.8321515000000002, 0.6279729999999999, 0.6287365], "xyz": [10.928587398895003, 8.302968577887999, 12.787042998793002], "properties": {}, "label": "Fe"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.0, 0.8828419999999999], "xyz": [6.566465, 0.0, 17.954959852244], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.25, 0.25, 0.8732639999999999], "xyz": [3.2832325, 3.305464, 17.760165534048], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.0, 0.6232639999999998], "xyz": [0.0, 0.0, 12.675745034047997], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.25, 0.25, 0.6328419999999999], "xyz": [3.2832325, 3.305464, 12.870539352243998], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5185109999999999, 0.768152, 0.8785469999999999], "xyz": [6.809568667229999, 10.156395130112, 17.867609508054], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.48148900000000006, 0.23184800000000005, 0.8785469999999999], "xyz": [6.323361332770001, 3.065460869888001, 17.867609508054], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.23148900000000006, 0.018151999999999946, 0.6285469999999997], "xyz": [3.0401288327700007, 0.2400031301119993, 12.783189008053995], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7685109999999999, 0.981848, 0.6285469999999997], "xyz": [10.092801167229998, 12.981852869888002, 12.783189008053995], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3656024999999999, 0.4081874999999999, 0.9471699999999998], "xyz": [4.801432040324999, 5.396996345999999, 19.263242259939997], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6514409999999999, 0.1231644999999999, 0.7984434999999999], "xyz": [8.555329052129999, 1.6284632833119987, 16.238489997966997], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.13439750000000011, 0.09181250000000007, 0.9471699999999998], "xyz": [1.7650329596750014, 1.2139316540000011, 19.263242259939997], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.34855900000000006, 0.8768355000000001, 0.7984434999999999], "xyz": [4.577600947870001, 11.593392716688001, 16.238489997966997], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.09855900000000006, 0.3731644999999999, 0.5484434999999999], "xyz": [1.2943684478700008, 4.933927283311999, 11.154069497966997], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.11560249999999983, 0.8418125000000001, 0.6971699999999998], "xyz": [1.5181995403249977, 11.130323654000001, 14.178821759939998], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.40144099999999994, 0.1268355000000001, 0.5484434999999999], "xyz": [5.272096552129999, 1.6770007166880014, 11.154069497966997], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8843975000000002, 0.15818749999999993, 0.6971699999999998], "xyz": [11.614730459675002, 2.0915323459999993, 14.178821759939998], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.09712249999999994, 0.3761214999999999, 0.7081559999999999], "xyz": [1.2755029939249993, 4.973024311503999, 14.402251534391999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.12803049999999994, 0.8600669999999999, 0.5353294999999999], "xyz": [1.681415594364999, 11.371682024352, 10.887361136218999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.40287750000000006, 0.12387850000000011, 0.7081559999999999], "xyz": [5.2909620060750004, 1.6379036884960017, 14.402251534391999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8719695000000001, 0.13993300000000009, 0.5353294999999999], "xyz": [11.451514405635, 1.8501739756480011, 10.887361136218999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.12196950000000006, 0.11006699999999991, 0.7853294999999999], "xyz": [1.601816905635001, 1.455290024351999, 15.971781636219], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.34712249999999994, 0.8738785000000001, 0.9581559999999999], "xyz": [4.558735493924999, 11.554295688496001, 19.486672034391997], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.37803049999999994, 0.3899330000000001, 0.7853294999999999], "xyz": [4.964648094364999, 5.155637975648001, 15.971781636219], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6528775, 0.1261215, 0.9581559999999999], "xyz": [8.574194506074999, 1.667560311504, 19.486672034391997], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.5, 0.3828419999999999], "xyz": [6.566465, 6.610928, 7.786118852243998], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.25, 0.75, 0.3732639999999998], "xyz": [3.2832325, 9.916392, 7.591324534047996], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.5, 0.12326399999999982], "xyz": [0.0, 6.610928, 2.5069040340479964], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.25, 0.75, 0.1328419999999999], "xyz": [3.2832325, 9.916392, 2.7016983522439983], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5185109999999999, 0.26815199999999995, 0.37854699999999974], "xyz": [6.809568667229999, 3.5454671301119993, 7.698768508053996], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.48148900000000006, 0.731848, 0.37854699999999974], "xyz": [6.323361332770001, 9.676388869888001, 7.698768508053996], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.23148900000000006, 0.518152, 0.12854699999999974], "xyz": [3.0401288327700007, 6.8509311301119995, 2.614348008053995], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7685109999999999, 0.48184800000000005, 0.12854699999999974], "xyz": [10.092801167229998, 6.370924869888001, 2.614348008053995], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3656024999999999, 0.9081874999999999, 0.44716999999999985], "xyz": [4.801432040324999, 12.007924346, 9.094401259939998], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6514409999999999, 0.6231644999999999, 0.29844349999999986], "xyz": [8.555329052129999, 8.239391283311999, 6.069648997966998], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.13439750000000011, 0.5918125000000001, 0.44716999999999985], "xyz": [1.7650329596750014, 7.824859654000002, 9.094401259939998], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.34855900000000006, 0.3768355000000001, 0.29844349999999986], "xyz": [4.577600947870001, 4.982464716688002, 6.069648997966998], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.09855900000000006, 0.8731644999999999, 0.04844349999999986], "xyz": [1.2943684478700008, 11.544855283312, 0.9852284979669972], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.11560249999999983, 0.3418125000000001, 0.19716999999999985], "xyz": [1.5181995403249977, 4.519395654000001, 4.009980759939997], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.40144099999999994, 0.6268355000000001, 0.04844349999999986], "xyz": [5.272096552129999, 8.287928716688002, 0.9852284979669972], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8843975000000002, 0.6581874999999999, 0.19716999999999985], "xyz": [11.614730459675002, 8.702460345999999, 4.009980759939997], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.09712249999999994, 0.8761214999999999, 0.20815599999999979], "xyz": [1.2755029939249993, 11.583952311504, 4.233410534391996], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.12803049999999994, 0.3600669999999999, 0.035329500000000014], "xyz": [1.681415594364999, 4.760754024351999, 0.7185201362190003], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.40287750000000006, 0.6238785000000001, 0.20815599999999979], "xyz": [5.2909620060750004, 8.248831688496002, 4.233410534391996], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8719695000000001, 0.6399330000000001, 0.035329500000000014], "xyz": [11.451514405635, 8.461101975648, 0.7185201362190003], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.12196950000000006, 0.6100669999999999, 0.2853295], "xyz": [1.601816905635001, 8.066218024351999, 5.802940636219001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.34712249999999994, 0.3738785, 0.4581559999999998], "xyz": [4.558735493924999, 4.943367688496, 9.317831034391997], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.37803049999999994, 0.8899330000000001, 0.2853295], "xyz": [4.964648094364999, 11.766565975648001, 5.802940636219001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6528775, 0.6261215, 0.4581559999999998], "xyz": [8.574194506074999, 8.278488311504, 9.317831034391997], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.0, 0.3828419999999999], "xyz": [0.0, 0.0, 7.786118852243998], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.75, 0.25, 0.3732639999999998], "xyz": [9.8496975, 3.305464, 7.591324534047996], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.0, 0.12326399999999982], "xyz": [6.566465, 0.0, 2.5069040340479964], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.75, 0.25, 0.1328419999999999], "xyz": [9.8496975, 3.305464, 2.7016983522439983], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.018510999999999944, 0.768152, 0.37854699999999974], "xyz": [0.24310366722999927, 10.156395130112, 7.698768508053996], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9814890000000001, 0.23184800000000005, 0.37854699999999974], "xyz": [12.889826332770001, 3.065460869888001, 7.698768508053996], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7314890000000001, 0.018151999999999946, 0.12854699999999974], "xyz": [9.60659383277, 0.2400031301119993, 2.614348008053995], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.26851099999999994, 0.981848, 0.12854699999999974], "xyz": [3.5263361672299993, 12.981852869888002, 2.614348008053995], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8656024999999998, 0.4081874999999999, 0.44716999999999985], "xyz": [11.367897040324998, 5.396996345999999, 9.094401259939998], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.15144099999999994, 0.1231644999999999, 0.29844349999999986], "xyz": [1.9888640521299992, 1.6284632833119987, 6.069648997966998], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6343975000000002, 0.09181250000000007, 0.44716999999999985], "xyz": [8.331497959675001, 1.2139316540000011, 9.094401259939998], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8485590000000001, 0.8768355000000001, 0.29844349999999986], "xyz": [11.14406594787, 11.593392716688001, 6.069648997966998], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5985590000000001, 0.3731644999999999, 0.04844349999999986], "xyz": [7.860833447870001, 4.933927283311999, 0.9852284979669972], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6156024999999998, 0.8418125000000001, 0.19716999999999985], "xyz": [8.084664540324997, 11.130323654000001, 4.009980759939997], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9014409999999999, 0.1268355000000001, 0.04844349999999986], "xyz": [11.838561552129999, 1.6770007166880014, 0.9852284979669972], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.38439750000000017, 0.15818749999999993, 0.19716999999999985], "xyz": [5.048265459675002, 2.0915323459999993, 4.009980759939997], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5971225, 0.3761214999999999, 0.20815599999999979], "xyz": [7.841967993925, 4.973024311503999, 4.233410534391996], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6280304999999999, 0.8600669999999999, 0.035329500000000014], "xyz": [8.247880594364998, 11.371682024352, 0.7185201362190003], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9028775, 0.12387850000000011, 0.20815599999999979], "xyz": [11.857427006075, 1.6379036884960017, 4.233410534391996], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.37196950000000006, 0.13993300000000009, 0.035329500000000014], "xyz": [4.885049405635001, 1.8501739756480011, 0.7185201362190003], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6219695000000001, 0.11006699999999991, 0.2853295], "xyz": [8.168281905635, 1.455290024351999, 5.802940636219001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8471225, 0.8738785000000001, 0.4581559999999998], "xyz": [11.125200493925, 11.554295688496001, 9.317831034391997], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8780304999999999, 0.3899330000000001, 0.2853295], "xyz": [11.531113094364999, 5.155637975648001, 5.802940636219001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.1528775, 0.1261215, 0.4581559999999998], "xyz": [2.007729506075, 1.667560311504, 9.317831034391997], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.5, 0.8828419999999999], "xyz": [0.0, 6.610928, 17.954959852244], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.75, 0.75, 0.8732639999999999], "xyz": [9.8496975, 9.916392, 17.760165534048], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.5, 0.6232639999999998], "xyz": [6.566465, 6.610928, 12.675745034047997], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.75, 0.75, 0.6328419999999999], "xyz": [9.8496975, 9.916392, 12.870539352243998], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.018510999999999944, 0.26815199999999995, 0.8785469999999999], "xyz": [0.24310366722999927, 3.5454671301119993, 17.867609508054], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9814890000000001, 0.731848, 0.8785469999999999], "xyz": [12.889826332770001, 9.676388869888001, 17.867609508054], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7314890000000001, 0.518152, 0.6285469999999997], "xyz": [9.60659383277, 6.8509311301119995, 12.783189008053995], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.26851099999999994, 0.48184800000000005, 0.6285469999999997], "xyz": [3.5263361672299993, 6.370924869888001, 12.783189008053995], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8656024999999998, 0.9081874999999999, 0.9471699999999998], "xyz": [11.367897040324998, 12.007924346, 19.263242259939997], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.15144099999999994, 0.6231644999999999, 0.7984434999999999], "xyz": [1.9888640521299992, 8.239391283311999, 16.238489997966997], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6343975000000002, 0.5918125000000001, 0.9471699999999998], "xyz": [8.331497959675001, 7.824859654000002, 19.263242259939997], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8485590000000001, 0.3768355000000001, 0.7984434999999999], "xyz": [11.14406594787, 4.982464716688002, 16.238489997966997], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5985590000000001, 0.8731644999999999, 0.5484434999999999], "xyz": [7.860833447870001, 11.544855283312, 11.154069497966997], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6156024999999998, 0.3418125000000001, 0.6971699999999998], "xyz": [8.084664540324997, 4.519395654000001, 14.178821759939998], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9014409999999999, 0.6268355000000001, 0.5484434999999999], "xyz": [11.838561552129999, 8.287928716688002, 11.154069497966997], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.38439750000000017, 0.6581874999999999, 0.6971699999999998], "xyz": [5.048265459675002, 8.702460345999999, 14.178821759939998], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5971225, 0.8761214999999999, 0.7081559999999999], "xyz": [7.841967993925, 11.583952311504, 14.402251534391999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6280304999999999, 0.3600669999999999, 0.5353294999999999], "xyz": [8.247880594364998, 4.760754024351999, 10.887361136218999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9028775, 0.6238785000000001, 0.7081559999999999], "xyz": [11.857427006075, 8.248831688496002, 14.402251534391999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.37196950000000006, 0.6399330000000001, 0.5353294999999999], "xyz": [4.885049405635001, 8.461101975648, 10.887361136218999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6219695000000001, 0.6100669999999999, 0.7853294999999999], "xyz": [8.168281905635, 8.066218024351999, 15.971781636219], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8471225, 0.3738785, 0.9581559999999999], "xyz": [11.125200493925, 4.943367688496, 19.486672034391997], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8780304999999999, 0.8899330000000001, 0.7853294999999999], "xyz": [11.531113094364999, 11.766565975648001, 15.971781636219], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.1528775, 0.6261215, 0.9581559999999999], "xyz": [2.007729506075, 8.278488311504, 19.486672034391997], "properties": {}, "label": "O"}]} | false | 43 | orthorhombic | -4.929717 | -5.546431 | -1.670648 | 0.004025 | false | null | AVAILABLE | null | 2.2614 | 3.5275 | 1.2661 | 1.41136 | true | false | None | null | null | true | FiM | 0 | 0 | 0 | 10 | 9 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"O2-",
"Cs+",
"Na+",
"Fe3+"
] | true | 7,934 |
mp-1247029 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.3926244830096035, 0.0, 0.0], [0.0, 7.411047527719816, 0.0], [0.0, 0.0, 10.466367814243727]], "pbc": [true, true, true], "a": 7.3926244830096035, "b": 7.411047527719816, "c": 10.466367814243727, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 573.4218500458286}, "properties": {}, "sites": [{"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.25, 0.6241945], "xyz": [3.6963122415048018, 1.852761881929954, 6.5330492246279555], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.75, 0.3758055], "xyz": [3.6963122415048018, 5.558285645789862, 3.9333185896157707], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.75, 0.12419449999999999], "xyz": [0.0, 5.558285645789862, 1.2998653175060924], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.25, 0.8758055], "xyz": [0.0, 1.852761881929954, 9.166502496737634], "properties": {}, "label": "Mg"}, {"species": [{"element": "Sc", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 5.233183907121863], "properties": {}, "label": "Sc"}, {"species": [{"element": "Sc", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [3.6963122415048018, 0.0, 0.0], "properties": {}, "label": "Sc"}, {"species": [{"element": "Sc", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [3.6963122415048018, 3.705523763859908, 0.0], "properties": {}, "label": "Sc"}, {"species": [{"element": "Sc", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 3.705523763859908, 5.233183907121863], "properties": {}, "label": "Sc"}, {"species": [{"element": "Cr", "occu": 1}], "abc": [0.75, 0.25, 0.25], "xyz": [5.544468362257202, 1.852761881929954, 2.6165919535609317], "properties": {}, "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [5.544468362257202, 5.558285645789862, 7.849775860682795], "properties": {}, "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1}], "abc": [0.25, 0.75, 0.75], "xyz": [1.8481561207524009, 5.558285645789862, 7.849775860682795], "properties": {}, "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [1.8481561207524009, 1.852761881929954, 2.6165919535609317], "properties": {}, "label": "Cr"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.5, 0.9693840000000002, 0.7531384999999999], "xyz": [3.6963122415048018, 7.184150896611148, 7.882624556067798], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.7612090000000001, 0.75, 0.5167704999999999], "xyz": [5.627332290087258, 5.558285645789862, 5.408710128550637], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.23879099999999986, 0.75, 0.5167704999999999], "xyz": [1.7652921929223453, 5.558285645789862, 5.408710128550637], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.0, 0.9693840000000002, 0.7468615000000001], "xyz": [0.0, 7.184150896611148, 7.816927165297792], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.7612090000000001, 0.25, 0.4832295000000001], "xyz": [5.627332290087258, 1.852761881929954, 5.05765768569309], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.0, 0.030615999999999755, 0.25313849999999993], "xyz": [0.0, 0.22689663110866806, 2.649440648945935], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.5, 0.030615999999999755, 0.24686150000000007], "xyz": [3.6963122415048018, 0.22689663110866806, 2.5837432581759283], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.23879099999999986, 0.25, 0.4832295000000001], "xyz": [1.7652921929223453, 1.852761881929954, 5.05765768569309], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.0, 0.46938400000000025, 0.25313849999999993], "xyz": [0.0, 3.47862713275124, 2.649440648945935], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.261209, 0.25, 0.0167704999999998], "xyz": [1.9310200485824558, 1.852761881929954, 0.1755262214287723], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.7387909999999999, 0.25, 0.0167704999999998], "xyz": [5.461604434427147, 1.852761881929954, 0.1755262214287723], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.5, 0.46938400000000025, 0.24686150000000007], "xyz": [3.6963122415048018, 3.47862713275124, 2.5837432581759283], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.261209, 0.75, 0.9832295000000001], "xyz": [1.9310200485824558, 5.558285645789862, 10.290841592814953], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.5, 0.5306159999999998, 0.7531384999999999], "xyz": [3.6963122415048018, 3.932420394968576, 7.882624556067798], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.0, 0.5306159999999998, 0.7468615000000001], "xyz": [0.0, 3.932420394968576, 7.816927165297792], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.7387909999999999, 0.75, 0.9832295000000001], "xyz": [5.461604434427147, 5.558285645789862, 10.290841592814953], "properties": {}, "label": "S"}]} | false | 74 | orthorhombic | -6.198031 | -6.48546 | -1.604113 | 0.028026 | false | null | AVAILABLE | null | 0.9616 | 4.6147 | 3.6531 | 4.614288 | false | false | None | null | null | true | FM | 5.999986 | 0.020927 | 2.999993 | 2 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Cr3+",
"S2-",
"Sc3+",
"Mg2+"
] | true | 11,275 |
mp-1193109 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[11.633203, 0.0, 0.0], [0.0, 6.747549, 0.0], [0.0, 0.0, 5.317559]], "pbc": [true, true, true], "a": 11.633203, "b": 6.747549, "c": 5.317559, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 417.4050228961134}, "properties": {}, "sites": [{"species": [{"element": "Na", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [5.8166015, 0.0, 0.0], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 3.3737745, 2.6587795], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [5.8166015, 3.3737745, 0.0], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 2.6587795], "properties": {}, "label": "Na"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.7194020000000001, 0.75, 0.5056729999999999], "xyz": [8.368949504606, 5.06066175, 2.688946012207], "properties": {}, "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.2194020000000001, 0.75, 0.9943270000000001], "xyz": [2.552348004606001, 5.06066175, 5.287392487793], "properties": {}, "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.2805979999999999, 0.25, 0.49432700000000007], "xyz": [3.264253495393999, 1.68688725, 2.6286129877930002], "properties": {}, "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.7805979999999999, 0.25, 0.005672999999999817], "xyz": [9.080854995393999, 1.68688725, 0.03016651220699903], "properties": {}, "label": "Ca"}, {"species": [{"element": "As", "occu": 1}], "abc": [0.4019560000000001, 0.75, 0.4322199999999999], "xyz": [4.676035745068001, 5.06066175, 2.2983553509799997], "properties": {}, "label": "As"}, {"species": [{"element": "As", "occu": 1}], "abc": [0.9019560000000001, 0.75, 0.06778000000000012], "xyz": [10.492637245068002, 5.06066175, 0.36042414902000064], "properties": {}, "label": "As"}, {"species": [{"element": "As", "occu": 1}], "abc": [0.5980439999999999, 0.25, 0.5677800000000002], "xyz": [6.957167254931999, 1.68688725, 3.019203649020001], "properties": {}, "label": "As"}, {"species": [{"element": "As", "occu": 1}], "abc": [0.09804399999999991, 0.25, 0.9322199999999998], "xyz": [1.140565754931999, 1.68688725, 4.957134850979999], "properties": {}, "label": "As"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5398850000000002, 0.75, 0.3148229999999999], "xyz": [6.280591801655002, 5.06066175, 1.6740898770569996], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.03988500000000017, 0.75, 0.1851770000000001], "xyz": [0.463990301655002, 5.06066175, 0.9846896229430006], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.46011499999999983, 0.25, 0.6851770000000001], "xyz": [5.352611198344998, 1.68688725, 3.6434691229430007], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9601149999999998, 0.25, 0.8148229999999999], "xyz": [11.169212698344998, 1.68688725, 4.3328693770569995], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.39560399999999996, 0.75, 0.7541279999999999], "xyz": [4.602141639611999, 5.06066175, 4.010120133551999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.895604, 0.75, 0.7458720000000001], "xyz": [10.418743139612, 5.06066175, 3.9662183664480004], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.604396, 0.25, 0.2458720000000001], "xyz": [7.031061360388001, 1.68688725, 1.3074388664480006], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.10439600000000004, 0.25, 0.2541279999999999], "xyz": [1.2144598603880006, 1.68688725, 1.3513406335519995], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.331535, 0.5501969999999999, 0.2949329999999999], "xyz": [3.8568139566050004, 3.7124812171529995, 1.5683236285469995], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.831535, 0.9498030000000001, 0.2050670000000001], "xyz": [9.673415456605, 6.408842282847001, 1.0904558714530006], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.668465, 0.050196999999999825, 0.7050670000000001], "xyz": [7.776389043395, 0.3387067171529988, 3.749235371453001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.16846499999999998, 0.44980300000000006, 0.7949329999999999], "xyz": [1.9597875433949996, 3.0350677828470007, 4.227103128546999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.668465, 0.44980300000000006, 0.7050670000000001], "xyz": [7.776389043395, 3.0350677828470007, 3.749235371453001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.16846499999999998, 0.050196999999999825, 0.7949329999999999], "xyz": [1.9597875433949996, 0.3387067171529988, 4.227103128546999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.331535, 0.9498030000000001, 0.2949329999999999], "xyz": [3.8568139566050004, 6.408842282847001, 1.5683236285469995], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.831535, 0.5501969999999999, 0.2050670000000001], "xyz": [9.673415456605, 3.7124812171529995, 1.0904558714530006], "properties": {}, "label": "O"}]} | false | 62 | orthorhombic | -6.079135 | -6.471706 | -2.496492 | 0 | true | -0.047698 | null | AVAILABLE | 3.5934 | 3.9678 | 0.3744 | 0.417685 | true | false | None | AVAILABLE | AVAILABLE | false | NM | 0.000224 | 0.000001 | 0.000056 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"As5+",
"Na+",
"O2-",
"Ca2+"
] | false | 1,017 |
mp-685869 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[14.697035317490158, 0.0, 0.0], [0.0, 10.378088896320422, 0.0], [-0.024064309628742092, 0.0, 44.01986364129252]], "pbc": [true, true, true], "a": 14.697035317490158, "b": 10.378088896320422, "c": 44.019870218902106, "alpha": 90.0, "beta": 90.03132184262337, "gamma": 90.0, "volume": 6714.223862017254}, "properties": {}, "sites": [{"species": [{"element": "Zn", "occu": 1}], "abc": [0.25032575000000007, 0.25135517999999984, 0.41729061], "xyz": [3.6690045781830065, 2.6085864025906194, 18.369075750991776], "properties": {}, "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.24967424999999993, 0.7513551799999998, 0.58270939], "xyz": [3.6554487709333308, 7.79763085075083, 25.65078789030074], "properties": {}, "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.75032575, 0.7513551799999998, 0.41729061], "xyz": [11.017522236928084, 7.79763085075083, 18.369075750991776], "properties": {}, "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.74967425, 0.2513551799999998, 0.58270939], "xyz": [11.00396642967841, 2.608586402590619, 25.65078789030074], "properties": {}, "label": "Zn"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.09226329999999994, 0.07914330999999986, 0.36804387000000005], "xyz": [1.3471402569635482, 0.8213563067290436, 16.201240971413593], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.343209055, 0.9338660549999999, 0.39022668000000005], "xyz": [5.034765066964505, 9.691744936046055, 17.177725242794292], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.421558865, 0.564681255, 0.3041004100000001], "xyz": [6.188347560881598, 5.860312262475781, 13.386458581461152], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.08026884499999998, 0.5724907949999997, 0.19996110000000003], "xyz": [1.174902124035039, 5.941360362835147, 8.802260355562858], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.99449385, 0.7333116199999999, 0.2760890800000001], "xyz": [14.609467343370525, 7.61037318106474, 12.153403654449905], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.33652123500000003, 0.5649044449999998, 0.38604022000000004], "xyz": [4.936574684497178, 5.8626285481365485, 16.993437844454565], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.349615075, 0.4288680549999998, 0.22445095000000007], "xyz": [5.132903847644705, 4.450830799582034, 9.880300213158568], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.175536095, 0.7621061149999999, 0.33598707000000005], "xyz": [2.5717748908255738, 7.909205009899394, 14.790105006637406], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.81464389, 0.7585664599999997, 0.33827229000000003], "xyz": [11.964709733382184, 7.872470155647087, 14.89070007942776], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.4184070999999999, 0.07292699000000002, 0.13461351000000016], "xyz": [6.146104544603784, 0.7568427851610707, 5.925668354475774], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.08225397999999995, 0.07202107999999985, 0.032035240000000076], "xyz": [1.2081187431297373, 0.7474411706490033, 1.410186896516083], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.15052741000000003, 0.4270115799999997, 0.27842809], "xyz": [2.205606481253222, 4.431564136998237, 12.25636655570552], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.500396685, 0.7356474749999998, 0.10733603000000008], "xyz": [7.351764784739758, 7.634614891903654, 4.7249174043976865], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.33094288499999996, 0.07380130499999993, 0.2178997300000001], "xyz": [4.858635662346344, 0.7659165039544561, 9.59191640207446], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.9908743400000001, 0.7435132799999996, 0.39544066], "xyz": [14.553399163692719, 7.716246915434773, 17.407243931422716], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.34650494499999995, 0.9284753949999999, 0.05610127000000015], "xyz": [5.091245376018138, 9.635800187356217, 2.469570255503341], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.10039987500000003, 0.42790160499999974, 0.36568226000000004], "xyz": [1.4667806176162195, 4.440800895568184, 16.097283221239678], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.6776050299999999, 0.76574566, 0.1668306500000001], "xyz": [9.954770392801812, 7.946976531451553, 7.343862464188202], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.32200445499999997, 0.7669687149999997, 0.16671804000000004], "xyz": [4.728498892988912, 7.95966950496664, 7.338905387343553], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.41774602000000005, 0.5720210799999998, 0.9679647599999999], "xyz": [6.1163346059866, 5.936485618809215, 42.60967674477643], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.17211471, 0.07168662999999986, 0.2829670000000001], "xyz": [2.5227665660268603, 0.743970218817629, 12.456168754985622], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.2497186050000001, 0.749925145, 0.2507398700000001], "xyz": [3.6640892752514254, 7.782789820395982, 11.037534886835417], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.08159290000000008, 0.57292699, 0.8653864899999999], "xyz": [1.1783488045125534, 5.945887233321282, 38.09419528681675], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.15383430999999992, 0.9284895599999998, 0.11037144000000015], "xyz": [2.258252274605398, 9.635947192985432, 4.858535738693106], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.00035157499999993735, 0.7358972949999998, 0.9406062500000001], "xyz": [-0.017467929846984313, 7.637207546071732, 41.405358865147505], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.49965412499999995, 0.7325000249999999, 0.2261269300000001], "xyz": [7.337992733195725, 7.601950376006931, 9.954076624224102], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.40653881, 0.9257789199999997, 0.30837583], "xyz": [5.9674943970452805, 9.607815930099509, 13.574661986870403], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.3323217449999999, 0.5713538450000001, 0.05145106000000016], "xyz": [4.88290628879639, 5.92956099466448, 2.2648686453999667], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.3461656900000001, 0.4284895599999998, 0.8896285599999998], "xyz": [5.066201074510939, 4.446902744825222, 39.16132790259941], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.17847683999999997, 0.7641503999999998, 0.9999591300000001], "xyz": [2.5990170947136324, 7.930420781358807, 44.01806454946551], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.09709034500000002, 0.9274839249999997, 0.19352435000000004], "xyz": [1.4222831995732033, 9.62551062355818, 8.518915498269768], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.82152316, 0.7641503999999998, 4.086999999985963e-05], "xyz": [12.073953913147784, 7.930420781358807, 0.001799091827013446], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.419731155, 0.07249079499999977, 0.8000389], "xyz": [6.149551225081297, 0.7523159146749376, 35.21760328572966], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.16762608, 0.5718557599999999, 0.11537323000000016], "xyz": [2.460830040762843, 5.934769913152875, 5.078713852455486], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.078441135, 0.06468125499999999, 0.6958995899999999], "xyz": [1.1361057882347385, 0.6712678143155697, 30.633405059831365], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.15349505500000005, 0.428475395, 0.9438987299999999], "xyz": [2.233207973098198, 4.446755739196007, 41.550293385789175], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.500345875, 0.7325000249999999, 0.7738730699999999], "xyz": [7.3349782746656915, 7.601950376006931, 34.065787017068416], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.9996484250000001, 0.7358972949999998, 0.05939374999999991], "xyz": [14.6904389377084, 7.637207546071732, 2.6145047761450138], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.402982515, 0.4285208149999998, 0.13984487000000007], "xyz": [5.919282985034336, 4.4472271119936755, 6.155952108334281], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.33237392, 0.07185576000000005, 0.8846267699999999], "xyz": [4.863623308353494, 0.7457254649926657, 38.94114978883703], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.34947258999999997, 0.9270115799999997, 0.72157191], "xyz": [5.118846867863114, 9.620608585158449, 31.763497085586994], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.677995545, 0.7669687149999997, 0.83328196], "xyz": [9.944472114872504, 7.95966950496664, 36.680958253948965], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.09634635999999996, 0.42816132999999956, 0.027364210000000055], "xyz": [1.4153473548094346, 4.443496344706779, 1.2045687928516955], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.1676782550000001, 0.07135384499999997, 0.9485489399999998], "xyz": [2.441547060319947, 0.7405165465042682, 41.754994995892545], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.32239497000000006, 0.76574566, 0.8331693499999999], "xyz": [4.718200615059603, 7.946976531451553, 36.67600117710432], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.40773670000000006, 0.5791433099999999, 0.63195613], "xyz": [5.977313092152789, 6.010400754889255, 27.818622669878923], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.25010134500000003, 0.24960379500000007, 0.08323934000000016], "xyz": [3.6737452031657387, 2.5904103733689396, 3.664184396391193], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.24989865499999997, 0.7496037950000001, 0.9167606599999998], "xyz": [3.650708145950598, 7.779454821529151, 40.355679244901324], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.0891014200000001, 0.5719730199999998, 0.53196586], "xyz": [1.2967253254115654, 5.935986847856857, 23.417064619022906], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.150384925, 0.9288680549999998, 0.77554905], "xyz": [2.191549501471632, 9.639875247742244, 34.139563428133954], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.009125659999999924, 0.7435132799999996, 0.60455934], "xyz": [0.11957184416869815, 7.716246915434773, 26.6126197098698], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.40365364000000004, 0.9281613299999996, 0.97263579], "xyz": [5.909105994306902, 9.63254079286699, 42.81529484844082], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.499603315, 0.7356474749999998, 0.8926639699999999], "xyz": [7.321206223121658, 7.634614891903654, 39.29494623689483], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.32788529, 0.5716866299999999, 0.7170329999999999], "xyz": [4.801686783089477, 5.93301466697784, 31.563694886306894], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.3428999450000001, 0.43477504499999997, 0.55452178], "xyz": [5.026268418220633, 4.512134066911711, 24.409973141726805], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.18535610999999996, 0.7585664599999997, 0.66172771], "xyz": [2.7082612744792316, 7.872470155647087, 29.129163561864758], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.09701748500000001, 0.9285208149999997, 0.8601551299999999], "xyz": [1.405170364082001, 9.636271560153887, 37.863911532958234], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.16905711500000004, 0.5738013049999999, 0.7821002699999999], "xyz": [2.465817686769993, 5.954960952114667, 34.42794723921806], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.824463905, 0.7621061149999999, 0.66401293], "xyz": [12.101196117035842, 7.909205009899394, 29.22975863465511], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.4108985799999999, 0.07197301999999972, 0.46803414], "xyz": [6.027728023704772, 0.7469423996966448, 20.60279902226961], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.15679094500000001, 0.43386605499999975, 0.60977332], "xyz": [2.2896882821518307, 4.502700487885843, 26.842138398498225], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.502311335, 0.7418212249999999, 0.44008082000000004], "xyz": [7.3718971897564805, 7.698686618227312, 19.372297687548198], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.3345594, 0.06398939000000015, 0.55223526], "xyz": [4.9037421573137685, 0.6640875778413186, 24.30932084311372], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.402909655, 0.42748392499999976, 0.80647565], "xyz": [5.902170149543133, 4.43646617539797, 35.50094814302275], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.0055061499999999874, 0.7333116199999999, 0.7239109199999999], "xyz": [0.0635036644908907, 7.61037318106474, 31.86645998684261], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.683014415, 0.757956265, 0.4980439200000001], "xyz": [10.026301896510288, 7.866137497693, 21.923825445774803], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.09346119000000003, 0.4257789199999997, 0.69162417], "xyz": [1.3569589520710568, 4.418771481939299, 30.445201654422114], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.31698558499999996, 0.757956265, 0.5019560799999999], "xyz": [4.646669111351128, 7.866137497693, 22.096038195517714], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.16347876499999997, 0.06490444499999981, 0.61395978], "xyz": [2.387878664619159, 0.6735840999763376, 27.02642579683795], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.7502813949999999, 0.749925145, 0.7492601299999999], "xyz": [11.008881732609991, 7.782789820395982, 32.9823287544571], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.1571000549999999, 0.934775045, 0.44547822000000004], "xyz": [2.2981849308957036, 9.701178515071923, 19.60989049956571], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.399600125, 0.9279016049999997, 0.63431774], "xyz": [5.857672731500117, 9.629845343728396, 27.92258042005284], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.497688665, 0.7418212249999999, 0.55991918], "xyz": [7.3010738181049355, 7.698686618227312, 24.64756595374432], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.0970729600000001, 0.9277414799999999, 0.52953863], "xyz": [1.4139417399406111, 9.628183552243874, 23.31021828539685], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.1654406, 0.5639893900000001, 0.44776474], "xyz": [2.4207111918025688, 5.853132026001529, 19.710542798178796], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.4029270399999999, 0.4277414799999999, 0.47046137], "xyz": [5.9105116091757255, 4.4391391040836625, 20.709645355895667], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.5922632999999999, 0.5791433099999999, 0.36804387000000005], "xyz": [8.695657915708628, 6.010400754889255, 16.201240971413593], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.843209055, 0.43386605499999975, 0.39022668000000005], "xyz": [12.383282725709586, 4.502700487885843, 17.177725242794292], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.921558865, 0.06468125499999999, 0.3041004100000001], "xyz": [13.536865219626677, 0.6712678143155697, 13.386458581461152], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.580268845, 0.07249079499999977, 0.19996110000000003], "xyz": [8.523419782780119, 0.7523159146749376, 8.802260355562858], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.49449385, 0.23331161999999983, 0.2760890800000001], "xyz": [7.260949684625446, 2.421328732904528, 12.153403654449905], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.836521235, 0.06490444499999981, 0.38604022000000004], "xyz": [12.285092343242257, 0.6735840999763376, 16.993437844454565], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.849615075, 0.9288680549999998, 0.22445095000000007], "xyz": [12.481421506389784, 9.639875247742244, 9.880300213158568], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.675536095, 0.2621061149999999, 0.33598707000000005], "xyz": [9.920292549570654, 2.7201605617391826, 14.790105006637406], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.31464389000000015, 0.2585664599999997, 0.33827229000000003], "xyz": [4.616192074637107, 2.683425707486876, 14.89070007942776], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.9184070999999999, 0.57292699, 0.13461351000000016], "xyz": [13.494622203348863, 5.945887233321282, 5.925668354475774], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.58225398, 0.5720210799999998, 0.032035240000000076], "xyz": [8.556636401874815, 5.936485618809215, 1.410186896516083], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.65052741, 0.9270115799999997, 0.27842809], "xyz": [9.5541241399983, 9.620608585158449, 12.25636655570552], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.00039668500000011875, 0.23564747499999994, 0.10733603000000008], "xyz": [0.0032471259946803767, 2.445570443743444, 4.7249174043976865], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.830942885, 0.5738013049999999, 0.2178997300000001], "xyz": [12.207153321091425, 5.954960952114667, 9.59191640207446], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.49087433999999996, 0.24351327999999972, 0.39544066], "xyz": [7.204881504947637, 2.527202467274563, 17.407243931422716], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.846504945, 0.428475395, 0.05610127000000015], "xyz": [12.439763034763217, 4.446755739196007, 2.469570255503341], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.600399875, 0.9279016049999997, 0.36568226000000004], "xyz": [8.815298276361299, 9.629845343728396, 16.097283221239678], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.17760503000000005, 0.2657456599999999, 0.1668306500000001], "xyz": [2.606252734056736, 2.757932083291341, 7.343862464188202], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.822004455, 0.26696871499999975, 0.16671804000000004], "xyz": [12.077016551733992, 2.770625056806429, 7.338905387343553], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.91774602, 0.07202107999999985, 0.9679647599999999], "xyz": [13.464852264731679, 0.7474411706490033, 42.60967674477643], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.67211471, 0.5716866299999999, 0.2829670000000001], "xyz": [9.871284224771939, 5.93301466697784, 12.456168754985622], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.7497186050000001, 0.24992514499999996, 0.2507398700000001], "xyz": [11.012606933996505, 2.5937453722357713, 11.037534886835417], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.5815929000000001, 0.07292699000000002, 0.8653864899999999], "xyz": [8.526866463257633, 0.7568427851610707, 38.09419528681675], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.6538343099999999, 0.4284895599999998, 0.11037144000000015], "xyz": [9.606769933350478, 4.446902744825222, 4.858535738693106], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.5003515749999999, 0.23589729499999978, 0.9406062500000001], "xyz": [7.331049728898095, 2.4481630979115208, 41.405358865147505], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.999654125, 0.23250002499999978, 0.2261269300000001], "xyz": [14.686510391940804, 2.4129059278467184, 9.954076624224102], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.90653881, 0.4257789199999997, 0.30837583], "xyz": [13.31601205579036, 4.418771481939299, 13.574661986870403], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.8323217449999999, 0.07135384499999997, 0.05145106000000016], "xyz": [12.231423947541469, 0.7405165465042682, 2.2648686453999667], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.8461656900000001, 0.9284895599999998, 0.8896285599999998], "xyz": [12.414718733256018, 9.635947192985432, 39.16132790259941], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.67847684, 0.2641503999999997, 0.9999591300000001], "xyz": [9.947534753458712, 2.7413763331985948, 44.01806454946551], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.597090345, 0.42748392499999976, 0.19352435000000004], "xyz": [8.770800858318282, 4.43646617539797, 8.518915498269768], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.3215231599999999, 0.2641503999999997, 4.086999999985963e-05], "xyz": [4.7254362544027035, 2.7413763331985948, 0.001799091827013446], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.919731155, 0.5724907949999998, 0.8000389], "xyz": [13.498068883826377, 5.941360362835149, 35.21760328572966], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.66762608, 0.07185576000000005, 0.11537323000000016], "xyz": [9.80934769950792, 0.7457254649926657, 5.078713852455486], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.578441135, 0.564681255, 0.6958995899999999], "xyz": [8.484623446979818, 5.860312262475781, 30.633405059831365], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.653495055, 0.928475395, 0.9438987299999999], "xyz": [9.581725631843277, 9.635800187356217, 41.550293385789175], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.000345875000000051, 0.23250002499999978, 0.7738730699999999], "xyz": [-0.013539384079387543, 2.4129059278467184, 34.065787017068416], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.4996484250000002, 0.23589729499999978, 0.05939374999999991], "xyz": [7.341921278963323, 2.4481630979115208, 2.6145047761450138], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.9029825149999999, 0.9285208149999997, 0.13984487000000007], "xyz": [13.267800643779415, 9.636271560153887, 6.155952108334281], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.83237392, 0.57185576, 0.8846267699999999], "xyz": [12.212140967098573, 5.934769913152877, 38.94114978883703], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.84947259, 0.42701157999999984, 0.72157191], "xyz": [12.467364526608195, 4.431564136998238, 31.763497085586994], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.17799554499999992, 0.26696871499999975, 0.83328196], "xyz": [2.5959544561274224, 2.770625056806429, 36.680958253948965], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.59634636, 0.9281613299999996, 0.027364210000000055], "xyz": [8.763865013554515, 9.63254079286699, 1.2045687928516955], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.6676782550000001, 0.571353845, 0.9485489399999998], "xyz": [9.790064719065025, 5.929560994664479, 41.754994995892545], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.8223949700000001, 0.2657456599999999, 0.8331693499999999], "xyz": [12.066718273804682, 2.757932083291341, 36.67600117710432], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.9077367000000001, 0.07914330999999986, 0.63195613], "xyz": [13.325830750897868, 0.8213563067290436, 27.818622669878923], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.750101345, 0.7496037950000001, 0.08323934000000016], "xyz": [11.022262861910818, 7.779454821529151, 3.664184396391193], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.749898655, 0.24960379500000007, 0.9167606599999998], "xyz": [10.999225804695678, 2.5904103733689396, 40.355679244901324], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.5891014200000001, 0.07197301999999972, 0.53196586], "xyz": [8.645242984156644, 0.7469423996966448, 23.417064619022906], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.650384925, 0.4288680549999997, 0.77554905], "xyz": [9.540067160216712, 4.450830799582033, 34.139563428133954], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.5091256599999999, 0.24351327999999972, 0.60455934], "xyz": [7.468089502913777, 2.527202467274563, 26.6126197098698], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.90365364, 0.42816132999999956, 0.97263579], "xyz": [13.257623653051981, 4.443496344706779, 42.81529484844082], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.999603315, 0.23564747499999994, 0.8926639699999999], "xyz": [14.669723881866737, 2.445570443743444, 39.29494623689483], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.82788529, 0.07168662999999986, 0.7170329999999999], "xyz": [12.150204441834557, 0.743970218817629, 31.563694886306894], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.8428999450000001, 0.934775045, 0.55452178], "xyz": [12.374786076965712, 9.701178515071923, 24.409973141726805], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.68535611, 0.2585664599999997, 0.66172771], "xyz": [10.05677893322431, 2.683425707486876, 29.129163561864758], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.5970174850000001, 0.4285208149999997, 0.8601551299999999], "xyz": [8.753688022827081, 4.447227111993675, 37.863911532958234], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.669057115, 0.07380130499999993, 0.7821002699999999], "xyz": [9.81433534551507, 0.7659165039544561, 34.42794723921806], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.324463905, 0.2621061149999999, 0.66401293], "xyz": [4.752678458290763, 2.7201605617391826, 29.22975863465511], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.9108985799999999, 0.5719730199999997, 0.46803414], "xyz": [13.376245682449852, 5.935986847856856, 20.60279902226961], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.656790945, 0.9338660549999998, 0.60977332], "xyz": [9.63820594089691, 9.691744936046055, 26.842138398498225], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.0023113349999999144, 0.2418212249999998, 0.44008082000000004], "xyz": [0.02337953101139914, 2.5096421700671003, 19.372297687548198], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.8345594000000001, 0.5639893900000001, 0.55223526], "xyz": [12.252259816058848, 5.853132026001529, 24.30932084311372], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.902909655, 0.9274839249999998, 0.80647565], "xyz": [13.250687808288212, 9.625510623558181, 35.50094814302275], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.50550615, 0.23331161999999983, 0.7239109199999999], "xyz": [7.41202132323597, 2.421328732904528, 31.86645998684261], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.18301441500000015, 0.257956265, 0.4980439200000001], "xyz": [2.67778423776521, 2.6770930495327887, 21.923825445774803], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.59346119, 0.9257789199999997, 0.69162417], "xyz": [8.705476610816135, 9.607815930099509, 30.445201654422114], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.816985585, 0.257956265, 0.5019560799999999], "xyz": [11.995186770096208, 2.6770930495327887, 22.096038195517714], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.663478765, 0.5649044449999998, 0.61395978], "xyz": [9.736396323364238, 5.8626285481365485, 27.02642579683795], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.250281395, 0.24992514499999996, 0.7492601299999999], "xyz": [3.6603640738649132, 2.5937453722357713, 32.9823287544571], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.6571000549999999, 0.43477504499999986, 0.44547822000000004], "xyz": [9.646702589640784, 4.5121340669117105, 19.60989049956571], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.899600125, 0.42790160499999974, 0.63431774], "xyz": [13.206190390245197, 4.440800895568184, 27.92258042005284], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.997688665, 0.2418212249999998, 0.55991918], "xyz": [14.649591476850015, 2.5096421700671003, 24.64756595374432], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.5970729600000001, 0.4277414799999999, 0.52953863], "xyz": [8.76245939868569, 4.4391391040836625, 23.31021828539685], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.6654405999999999, 0.06398939000000015, 0.44776474], "xyz": [9.769228850547648, 0.6640875778413186, 19.710542798178796], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.9029270399999999, 0.9277414799999999, 0.47046137], "xyz": [13.259029267920805, 9.628183552243874, 20.709645355895667], "properties": {}, "label": "Bi"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.438493515, 0.7621962049999998, 0.39712780000000003], "xyz": [6.434998070104019, 7.9101399719280625, 17.48151160416649], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.06314517500000005, 0.9995173749999999, 0.3091344800000001], "xyz": [0.9206077592604571, 10.373080171166835, 13.608057656421874], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.44071756, 0.5033950699999998, 0.35599725000000004], "xyz": [6.468674716307107, 5.22427878642944, 15.670950401675125], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.307629715, 0.7396688349999998, 0.35408547], "xyz": [4.5127239636793135, 7.676348923467761, 15.586794106762973], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.06409184000000001, 0.5634915399999996, 0.24971018000000003], "xyz": [0.9359509329539596, 5.84796529444449, 10.992208073442612], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.940606515, 0.7582405349999997, 0.23108877000000008], "xyz": [13.81856617910333, 7.869087677023553, 10.172496144434012], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.13177338000000005, 0.8848599899999998, 0.37391687000000007], "xyz": [1.927679968429962, 9.183155637017197, 16.459769630578904], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.24945748499999998, 0.6325291849999999, 0.2877122200000001], "xyz": [3.659361871311218, 6.564444111447105, 12.665052692333557], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.375243135, 0.37675197499999974, 0.29331805], "xyz": [5.507903111365828, 3.9099654884142865, 12.91182056452982], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.060552575, 0.5007552549999996, 0.14266612000000006], "xyz": [0.8865101716547603, 5.196882551689598, 6.280143148632278], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.24970176, 0.43997713999999966, 0.35388913], "xyz": [3.661359487960885, 4.5661218712688125, 15.57815124673564], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.43768061499999994, 0.0025861950000001244, 0.18994214000000012], "xyz": [6.4280366299673055, 0.026839761613220686, 8.361227102535299], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.37977636, 0.1114449999999998, 0.28948892000000004], "xyz": [5.574620224662886, 1.1565861170504272, 12.74326278406504], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.11920514500000001, 0.623620275, 0.3765658300000001], "xyz": [1.7429004293628112, 6.4719866514977875, 16.576376488570144], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.808082705, 0.7399154449999998, 0.18640563000000013], "xyz": [11.87193433204112, 7.678908263970483, 8.205550414569231], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.13019382499999999, 0.3827234249999998, 0.20607156000000007], "xyz": [1.908504274318615, 3.9719377273542196, 9.071241971548432], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.43974857499999986, 0.758134635, 0.06395418000000014], "xyz": [6.461461324401395, 7.867988637409436, 2.8152542828906832], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.06631617999999995, 0.49642662, 0.3131841500000001], "xyz": [0.9671146792246194, 5.151959592859877, 13.786323577614107], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.247540945, 0.14128050499999967, 0.37803341], "xyz": [3.62902089816164, 1.4662216402070385, 16.640979160052826], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.25036198, 0.1290869499999998, 0.12258389000000008], "xyz": [3.676628965532309, 1.3396758424548676, 5.396126122419205], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.13063214499999998, 0.868941715, 0.9171742300000001], "xyz": [1.8978340840102719, 9.017954363991125, 40.373884539907465], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3721429049999999, 0.881818985, 0.12672023000000016], "xyz": [5.466347983087438, 9.151595816793044, 5.578207245193232], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.061493689999999934, 0.002556889999999701, 0.9768239400000001], "xyz": [0.8802683399878626, 0.02653563171810962, 42.9996566403501], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6906881049999999, 0.7391270349999999, 0.31375125000000004], "xyz": [10.143517265328944, 7.670726074903735, 13.811287242285081], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.36429402999999994, 0.8625264899999999, 0.24833763000000011], "xyz": [5.3480661512400305, 8.951376588651227, 10.931788609601758], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.2498216849999999, 0.9365852349999998, 0.18777931000000006], "xyz": [3.667119348062188, 9.71996482781115, 8.266019620856], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.25015843, 0.9332133999999999, 0.31129609], "xyz": [3.669096155181913, 9.684971624437427, 13.703211433867525], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.38049443499999996, 0.6187915049999999, 0.12383974000000014], "xyz": [5.5891600314557595, 6.421873247177902, 5.451408468173125], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.43850631000000007, 0.5025568899999997, 0.023176059999999943], "xyz": [6.444185009128475, 5.215580079878321, 1.0202070009424113], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.55862097, 0.7595264, 0.2691500600000001], "xyz": [8.203595214800174, 7.882432498302224, 11.847948940245702], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.120539595, 0.11799636499999977, 0.20891667000000005], "xyz": [1.7665472494374743, 1.2245767654126694, 9.19648332579291], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.42593641, 0.0024658799999999204, 0.35413457000000004], "xyz": [6.251480456832247, 0.025591121847657775, 15.588955482067762], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.30824352499999985, 0.7417907949999998, 0.020279310000000106], "xyz": [4.529777965717761, 7.698370812982196, 0.8926924609395044], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.564852015, 0.5649141749999997, 0.08319566000000006], "xyz": [8.299647967488475, 5.862729526941509, 3.662261608747337], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.06480631999999986, 0.5651899399999998, 0.9166956500000001], "xyz": [0.9304011258796459, 5.8655914406260035, 40.352817513566016], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.12788544999999996, 0.8810495299999999, 0.03994345000000016], "xyz": [1.878575763694681, 9.143610344401326, 1.7583052223627926], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.06982118999999998, 0.9976148199999998, 0.1458686300000001], "xyz": [1.02265426746175, 10.353335286246695, 6.421117202142156], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9397632850000003, 0.7580849949999999, 0.89730922], "xyz": [13.790141062822768, 7.867473469076622, 39.49942950847455], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.13652023999999996, 0.8651850599999998, 0.24872263000000008], "xyz": [2.0004574504522368, 8.978967464448317, 10.948736257103654], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.24955955499999993, 0.6383874949999998, 0.21185799000000008], "xyz": [3.6626873773834436, 6.625242173409307, 9.325959831118317], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.25024913499999996, 0.6303110949999999, 0.9565226400000002], "xyz": [3.6549023182905, 6.541424576247066, 42.10599618260914], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.19206, 0.74187162, 0.14650429000000015], "xyz": [2.819187078480661, 7.699209622017244, 6.4490988686643815], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.37211455000000004, 0.38104952999999986, 0.9600565499999998], "xyz": [5.445877585421656, 3.9545658962411143, 42.261558418929724], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.06231938500000006, 0.5025861950000001, 0.8100578599999999], "xyz": [0.8964167191490311, 5.2158842097734315, 35.65863653875722], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.437269185, 0.5648718349999999, 0.2498026400000001], "xyz": [6.4205493271201, 5.862290118657641, 10.996278150034888], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.24998898999999997, 0.43518508999999983, 0.02172462000000014], "xyz": [3.673574227031447, 4.5163895503732014, 0.9563148100589024], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.06023671499999972, 0.7580849949999999, 0.10269077999999998], "xyz": [0.882829945038648, 7.867473469076622, 4.520434132817968], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3801535549999998, 0.11889602499999996, 0.9573593100000002], "xyz": [5.564092033042636, 1.2339135168691349, 42.1428262819219], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.439447425, 0.0007552549999996216, 0.8573338799999999], "xyz": [6.437943177461577, 0.007838103529386554, 37.73972049266024], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.429100955, 0.4975880949999999, 0.18718783000000008], "xyz": [6.302007344503903, 5.164013483660731, 8.239982751909448], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.11984644500000019, 0.618896025, 0.042640689999999815], "xyz": [1.7603613160737015, 6.4229579650293465, 1.8770373593706173], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.80794, 0.74187162, 0.8534957099999998], "xyz": [11.853783929380754, 7.699209622017244, 37.57076477262813], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.1278570950000001, 0.381818985, 0.8732797699999999], "xyz": [1.8581053660288989, 3.962551368632834, 38.44165639609929], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.44137903, 0.7595264, 0.7308499399999999], "xyz": [6.46937579306124, 7.882432498302224, 32.171914701046816], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.06958209500000001, 0.49768719499999997, 0.9794805700000002], "xyz": [0.9990799839681387, 5.165041952270356, 43.11660113069548], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.25044044500000007, 0.13838749499999992, 0.78814201], "xyz": [3.6617659717328936, 1.4361977252490972, 34.6939038101742], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.24975086500000004, 0.13031109499999993, 0.0434773599999998], "xyz": [3.669551030825837, 1.352380128086855, 1.9138674586833768], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6307004350000001, 0.8688866249999998, 0.08322576000000009], "xyz": [9.267423797493679, 9.017382635073824, 3.6635866066429412], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6917564750000001, 0.7417907949999998, 0.97972069], "xyz": [10.143193042143654, 7.698370812982196, 43.12717118035302], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.369806175, 0.8827234249999998, 0.79392844], "xyz": [5.415949074797722, 9.16098217551443, 34.948621669744085], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.05928243999999999, 0.0033950699999998335, 0.64400275], "xyz": [0.8557786328092297, 0.03523433826922885, 28.348913239617392], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.869367855, 0.868941715, 0.08282576999999991], "xyz": [12.775136923851145, 9.017954363991125, 3.6459791013850524], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.36929956499999994, 0.8688866249999998, 0.9167742399999999], "xyz": [5.405547210367737, 9.017382635073824, 40.35627703464957], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.24981475499999994, 0.4358626249999998, 0.1449044000000001], "xyz": [3.668049252716983, 4.52342106883357, 6.378671929023311], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.25018524500000006, 0.9358626249999997, 0.8550955999999998], "xyz": [3.656404096399354, 9.712465516993781, 37.641191712269205], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9351936800000001, 0.5651899399999998, 0.08330434999999992], "xyz": [13.74256988198177, 5.8655914406260035, 3.6670461277265027], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.25001101000000003, 0.9351850899999998, 0.9782753799999999], "xyz": [3.6508791220848904, 9.705433998533413, 43.06354883123362], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5602514250000001, 0.758134635, 0.9360458199999999], "xyz": [8.21150968346002, 7.867988637409436, 41.20460935840184], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.43685482499999995, 0.49951737499999993, 0.6908655199999999], "xyz": [6.40384558985588, 5.184035723006624, 30.411805984870643], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.379460405, 0.6179963649999998, 0.79108333], "xyz": [5.5579060996788625, 6.41362121357288, 34.823380315499605], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.11950556500000004, 0.11879150499999991, 0.8761602599999998], "xyz": [1.7352933176605772, 1.232828799017691, 38.56845517311939], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.430417905, 0.9976871949999999, 0.020519429999999783], "xyz": [6.325373365148199, 10.354086400430567, 0.9032625105970373], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3093118950000001, 0.7391270349999999, 0.68624875], "xyz": [4.529453742532472, 7.670726074903735, 30.208576399007438], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.562730815, 0.5648718349999999, 0.7501973599999999], "xyz": [8.252421680741316, 5.862290118657641, 33.02358549125763], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.124756865, 0.8767519749999997, 0.70668195], "xyz": [1.8165502377505085, 9.099009936574497, 31.108043076762698], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.939155335, 0.7623392749999999, 0.56321993], "xyz": [13.789245628319701, 7.91162476510646, 24.79286451865832], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.070899045, 0.9975880949999999, 0.81281217], "xyz": [1.0224460046124342, 10.353057931820942, 35.77988088938307], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.252459055, 0.6412805049999997, 0.62196659], "xyz": [3.6954324509546974, 6.65526608836725, 27.37888448123969], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.13747284000000004, 0.36734314999999973, 0.41572414], "xyz": [2.010439070250572, 3.8123198661543647, 18.3001199551936], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.191917295, 0.7399154449999998, 0.8135943699999999], "xyz": [2.8010366758202956, 7.678908263970483, 35.814313226723286], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.36822661999999995, 0.3848599899999998, 0.6260831299999999], "xyz": [5.3967733806863745, 3.9941111888569867, 27.560094010713613], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.058867845000000085, 0.5027656849999999, 0.47655221000000003], "xyz": [0.8537148970938364, 5.2177469729494295, 20.977763302156596], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.24984157, 0.43321339999999986, 0.68870391], "xyz": [3.6553571939344245, 4.495927176277216, 30.316652207424994], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.43514798499999996, 0.5649141749999997, 0.9168043399999999], "xyz": [6.373323040372942, 5.862729526941509, 40.35760203254518], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.05939348499999997, 0.7582405349999997, 0.76891123], "xyz": [0.8544048287580845, 7.869087677023553, 33.8473674968585], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.880794855, 0.623620275, 0.6234341699999999], "xyz": [12.930070578498604, 6.4719866514977875, 27.443487152722373], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.4411321549999999, 0.002765684999999962, 0.52344779], "xyz": [6.470738452022501, 0.028702524789219554, 23.04210033913592], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.12022364000000002, 0.6114449999999998, 0.71051108], "xyz": [1.7498331244534508, 6.345630565210638, 31.27660085722748], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.43017881, 0.4976148199999999, 0.85413137], "xyz": [6.301799081654587, 5.164290838086485, 37.59874643915036], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8089887050000001, 0.7384321149999997, 0.52053707], "xyz": [11.87720920360991, 7.663514133367903, 22.91397084163794], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.061271455000000086, 0.5613839749999998, 0.5831024300000001], "xyz": [0.8864767806682183, 5.82609279751972, 25.66808945750632], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.12921785500000005, 0.37919273499999984, 0.53946523], "xyz": [1.8861375202566624, 3.9352959126688707, 23.747185863818505], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.07406359000000001, 0.5024658799999999, 0.64586543], "xyz": [1.0729728922840904, 5.214635570007869, 28.430908159224757], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.24963802000000002, 0.6290869499999998, 0.87741611], "xyz": [3.647824383584028, 6.5287202906150785, 38.62373751887331], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.250542515, 0.13252918499999988, 0.7122877799999999], "xyz": [3.665091477805119, 1.375399663286894, 31.35481094895896], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6357059700000001, 0.8625264899999999, 0.7516623699999999], "xyz": [9.324904856621387, 8.951376588651227, 33.08807503169076], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.25050386999999996, 0.13756762, 0.45474976], "xyz": [3.670720985529727, 1.4276889896152272, 20.018022426110498], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.692370285, 0.7396688349999998, 0.64591453], "xyz": [10.160247044182102, 7.676348923467761, 28.433069534529544], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.37078214499999995, 0.8791927349999998, 0.46053477], "xyz": [5.4383158288596745, 9.124340360829082, 20.272677777474012], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.36347976000000004, 0.36518505999999995, 0.7512773699999999], "xyz": [5.3239958986641, 3.789923016288107, 33.07112738418886], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.2501783150000001, 0.4365852349999999, 0.81222069], "xyz": [3.657334001054149, 4.530920379650941, 35.75384402043652], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.43590816, 0.06349153999999957, 0.75028982], "xyz": [6.388502416162377, 0.6589208462842795, 33.027655567849905], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.25029824, 0.9399771399999997, 0.64611087], "xyz": [3.6630938611554518, 9.755166319429023, 28.441712394556877], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.25000821500000003, 0.938325945, 0.52068042], "xyz": [3.6618497506731695, 9.738030070933867, 22.920281089090917], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.561506485, 0.7621962049999998, 0.6028722], "xyz": [8.237972937757396, 7.9101399719280625, 26.538352037126028], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.38271855499999996, 0.6200341949999999, 0.4563397600000001], "xyz": [5.613846618213253, 6.43476999446847, 20.088014009300156], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.43368382000000005, 0.99642662, 0.6868158499999999], "xyz": [6.357338669891718, 10.341004041020089, 30.23354006367841], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.617281445, 0.6200341949999999, 0.5436602399999999], "xyz": [9.059124389648163, 6.43476999446847, 23.93184963199236], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5612848100000001, 0.5620396599999999, 0.41690124000000006], "xyz": [8.239190235216787, 5.832897554737705, 18.351935736685768], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.07077141499999995, 0.9976756549999999, 0.48057874], "xyz": [1.0285651901234012, 10.353966637284703, 21.15501060370417], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.24949613000000004, 0.63756762, 0.54525024], "xyz": [3.6537323635866104, 6.616733437775438, 24.00184121518202], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.13449697500000013, 0.8623492349999999, 0.5841933500000001], "xyz": [1.9626485820131405, 8.949537020503909, 25.716111607149877], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.19101129499999991, 0.7384321149999997, 0.47946292999999995], "xyz": [2.795761804251506, 7.663514133367903, 21.105892799654576], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.36252715999999996, 0.8673431499999997, 0.58427586], "xyz": [5.314014278865765, 9.001364314314575, 25.719743686098916], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.24999178499999997, 0.4383259449999999, 0.47931957999999997], "xyz": [3.6626035984431673, 4.548985622773655, 21.0995825522016], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.4387151899999999, 0.5620396599999999, 0.5830987599999999], "xyz": [6.433780772644628, 5.832897554737705, 25.66792790460675], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.060844664999999964, 0.7623392749999999, 0.43678006999999996], "xyz": [0.8837253795417132, 7.91162476510646, 19.226999122634197], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.42922858500000005, 0.4976756549999999, 0.51942126], "xyz": [6.295888158992936, 5.164922189124492, 22.864853037588347], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8655030249999999, 0.8623492349999999, 0.41580664999999994], "xyz": [12.710322425848275, 8.949537020503909, 18.30375203414264], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9387285449999999, 0.5613839749999998, 0.41689756999999994], "xyz": [13.786494227193197, 5.82609279751972, 18.351774183786198], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.938493515, 0.26219620499999996, 0.39712780000000003], "xyz": [13.7835157288491, 2.7210955237678527, 17.48151160416649], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.563145175, 0.49951737499999993, 0.3091344800000001], "xyz": [8.269125418005537, 5.184035723006624, 13.608057656421874], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.94071756, 0.0033950699999998335, 0.35599725000000004], "xyz": [13.817192375052185, 0.03523433826922885, 15.670950401675125], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.807629715, 0.2396688349999998, 0.35408547], "xyz": [11.861241622424393, 2.4873044753075493, 15.586794106762973], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.56409184, 0.06349153999999957, 0.24971018000000003], "xyz": [8.284468591699039, 0.6589208462842795, 10.992208073442612], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.44060651500000003, 0.25824053499999966, 0.23108877000000008], "xyz": [6.470048520358253, 2.680043228863342, 10.172496144434012], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.63177338, 0.3848599899999998, 0.37391687000000007], "xyz": [9.27619762717504, 3.9941111888569867, 16.459769630578904], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.749457485, 0.13252918499999988, 0.2877122200000001], "xyz": [11.007879530056298, 1.375399663286894, 12.665052692333557], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8752431350000001, 0.8767519749999997, 0.29331805], "xyz": [12.856420770110908, 9.099009936574497, 12.91182056452982], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.560552575, 0.0007552549999996216, 0.14266612000000006], "xyz": [8.235027830399838, 0.007838103529386554, 6.280143148632278], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.74970176, 0.9399771399999997, 0.35388913], "xyz": [11.009877146705964, 9.755166319429023, 15.57815124673564], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9376806149999999, 0.5025861950000001, 0.18994214000000012], "xyz": [13.776554288712385, 5.2158842097734315, 8.361227102535299], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8797763599999999, 0.6114449999999998, 0.28948892000000004], "xyz": [12.923137883407966, 6.345630565210638, 12.74326278406504], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.619205145, 0.12362027499999995, 0.3765658300000001], "xyz": [9.09141808810789, 1.2829422033375766, 16.576376488570144], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3080827049999999, 0.23991544499999984, 0.18640563000000013], "xyz": [4.5234166732960395, 2.4898638158102715, 8.205550414569231], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.630193825, 0.8827234249999998, 0.20607156000000007], "xyz": [9.257021933063694, 9.16098217551443, 9.071241971548432], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9397485749999999, 0.258134635, 0.06395418000000014], "xyz": [13.809978983146474, 2.678944189249225, 2.8152542828906832], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.56631618, 0.99642662, 0.3131841500000001], "xyz": [8.3156323379697, 10.341004041020089, 13.786323577614107], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.747540945, 0.6412805049999997, 0.37803341], "xyz": [10.977538556906719, 6.65526608836725, 16.640979160052826], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.75036198, 0.6290869499999998, 0.12258389000000008], "xyz": [11.025146624277388, 6.5287202906150785, 5.396126122419205], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.630632145, 0.36894171500000006, 0.9171742300000001], "xyz": [9.246351742755351, 3.8289099158309146, 40.373884539907465], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8721429049999999, 0.381818985, 0.12672023000000016], "xyz": [12.814865641832517, 3.962551368632834, 5.578207245193232], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5614936899999999, 0.5025568899999997, 0.9768239400000001], "xyz": [8.228785998732942, 5.215580079878321, 42.9996566403501], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.190688105, 0.23912703499999988, 0.31375125000000004], "xyz": [2.794999606583867, 2.4816816267435238, 13.811287242285081], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8642940299999999, 0.36252649000000003, 0.24833763000000011], "xyz": [12.696583809985109, 3.762332140491017, 10.931788609601758], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7498216849999999, 0.4365852349999999, 0.18777931000000006], "xyz": [11.015637006807268, 4.530920379650941, 8.266019620856], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7501584299999999, 0.43321339999999986, 0.31129609], "xyz": [11.01761381392699, 4.495927176277216, 13.703211433867525], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8804944349999999, 0.11879150499999991, 0.12383974000000014], "xyz": [12.93767769020084, 1.232828799017691, 5.451408468173125], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9385063100000001, 0.002556889999999701, 0.023176059999999943], "xyz": [13.792702667873552, 0.02653563171810962, 1.0202070009424113], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.058620969999999994, 0.25952639999999993, 0.2691500600000001], "xyz": [0.8550775560550964, 2.693388050142012, 11.847948940245702], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.620539595, 0.6179963649999998, 0.20891667000000005], "xyz": [9.115064908182553, 6.41362121357288, 9.19648332579291], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.92593641, 0.5024658799999999, 0.35413457000000004], "xyz": [13.599998115577327, 5.214635570007869, 15.588955482067762], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8082435249999999, 0.24179079499999978, 0.020279310000000106], "xyz": [11.87829562446284, 2.5093263648219852, 0.8926924609395044], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.06485201500000004, 0.06491417499999974, 0.08319566000000006], "xyz": [0.9511303087433945, 0.673685078781298, 3.662261608747337], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5648063199999999, 0.06518993999999978, 0.9166956500000001], "xyz": [8.278918784624725, 0.6765469924657923, 40.352817513566016], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.62788545, 0.38104952999999986, 0.03994345000000016], "xyz": [9.227093422439761, 3.9545658962411143, 1.7583052223627926], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.56982119, 0.4976148199999999, 0.1458686300000001], "xyz": [8.371171926206829, 5.164290838086485, 6.421117202142156], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.43976328500000017, 0.25808499499999993, 0.89730922], "xyz": [6.441623404077688, 2.6784290209164108, 39.49942950847455], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.63652024, 0.36518505999999995, 0.24872263000000008], "xyz": [9.348975109197315, 3.789923016288107, 10.948736257103654], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7495595549999999, 0.13838749499999992, 0.21185799000000008], "xyz": [11.011205036128523, 1.4361977252490972, 9.325959831118317], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.750249135, 0.13031109499999993, 0.9565226400000002], "xyz": [11.003419977035579, 1.352380128086855, 42.10599618260914], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.69206, 0.24187161999999995, 0.14650429000000015], "xyz": [10.16770473722574, 2.510165173857032, 6.4490988686643815], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.87211455, 0.8810495299999999, 0.9600565499999998], "xyz": [12.794395244166735, 9.143610344401326, 42.261558418929724], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5623193850000001, 0.0025861950000001244, 0.8100578599999999], "xyz": [8.244934377894111, 0.026839761613220686, 35.65863653875722], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.937269185, 0.06487183499999993, 0.2498026400000001], "xyz": [13.76906698586518, 0.6732456704974299, 10.996278150034888], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.74998899, 0.9351850899999998, 0.02172462000000014], "xyz": [11.022091885776526, 9.705433998533413, 0.9563148100589024], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5602367149999997, 0.25808499499999993, 0.10269077999999998], "xyz": [8.231347603783727, 2.6784290209164108, 4.520434132817968], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8801535549999998, 0.618896025, 0.9573593100000002], "xyz": [12.912609691787715, 6.4229579650293465, 42.1428262819219], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.939447425, 0.5007552549999996, 0.8573338799999999], "xyz": [13.786460836206656, 5.196882551689598, 37.73972049266024], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.929100955, 0.9975880949999999, 0.18718783000000008], "xyz": [13.650525003248982, 10.353057931820942, 8.239982751909448], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6198464450000002, 0.11889602499999996, 0.042640689999999815], "xyz": [9.108878974818781, 1.2339135168691349, 1.8770373593706173], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3079399999999999, 0.24187161999999995, 0.8534957099999998], "xyz": [4.5052662706356745, 2.510165173857032, 37.57076477262813], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6278570950000001, 0.881818985, 0.8732797699999999], "xyz": [9.206623024773979, 9.151595816793044, 38.44165639609929], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.94137903, 0.25952639999999993, 0.7308499399999999], "xyz": [13.81789345180632, 2.693388050142012, 32.171914701046816], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.569582095, 0.9976871949999999, 0.9794805700000002], "xyz": [8.347597642713218, 10.354086400430567, 43.11660113069548], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7504404450000001, 0.6383874949999999, 0.78814201], "xyz": [11.010283630477971, 6.625242173409308, 34.6939038101742], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.749750865, 0.6303110949999999, 0.0434773599999998], "xyz": [11.018068689570915, 6.541424576247066, 1.9138674586833768], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.13070043500000006, 0.3688866249999998, 0.08322576000000009], "xyz": [1.9189061387486002, 3.8283381869136135, 3.6635866066429412], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.19175647500000004, 0.24179079499999978, 0.97972069], "xyz": [2.7946753833985745, 2.5093263648219852, 43.12717118035302], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.869806175, 0.3827234249999998, 0.79392844], "xyz": [12.764466733542802, 3.9719377273542196, 34.948621669744085], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.55928244, 0.5033950699999998, 0.64400275], "xyz": [8.20429629155431, 5.22427878642944, 28.348913239617392], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.36936785500000013, 0.36894171500000006, 0.08282576999999991], "xyz": [5.4266192651060665, 3.8289099158309146, 3.6459791013850524], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8692995649999999, 0.3688866249999998, 0.9167742399999999], "xyz": [12.754064869112817, 3.8283381869136135, 40.35627703464957], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7498147549999999, 0.9358626249999997, 0.1449044000000001], "xyz": [11.016566911462062, 9.712465516993781, 6.378671929023311], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7501852450000001, 0.4358626249999997, 0.8550955999999998], "xyz": [11.004921755144432, 4.523421068833569, 37.641191712269205], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.43519368000000025, 0.06518993999999978, 0.08330434999999992], "xyz": [6.394052223236693, 0.6765469924657923, 3.6670461277265027], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.75001101, 0.43518508999999983, 0.9782753799999999], "xyz": [10.99939678082997, 4.5163895503732014, 43.06354883123362], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.060251425000000136, 0.258134635, 0.9360458199999999], "xyz": [0.8629920247149416, 2.678944189249225, 41.20460935840184], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.936854825, 0.9995173749999999, 0.6908655199999999], "xyz": [13.75236324860096, 10.373080171166835, 30.411805984870643], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.879460405, 0.11799636499999977, 0.79108333], "xyz": [12.906423758423943, 1.2245767654126694, 34.823380315499605], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6195055650000001, 0.6187915049999999, 0.8761602599999998], "xyz": [9.083810976405656, 6.421873247177902, 38.56845517311939], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.930417905, 0.4976871949999999, 0.020519429999999783], "xyz": [13.673891023893278, 5.165041952270356, 0.9032625105970373], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8093118950000001, 0.23912703499999988, 0.68624875], "xyz": [11.87797140127755, 2.4816816267435238, 30.208576399007438], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0627308150000001, 0.06487183499999993, 0.7501973599999999], "xyz": [0.903904021996238, 0.6732456704974299, 33.02358549125763], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6247568649999999, 0.3767519749999997, 0.70668195], "xyz": [9.165067896495586, 3.909965488414286, 31.108043076762698], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.43915533500000015, 0.262339275, 0.56321993], "xyz": [6.440727969574626, 2.7225803169462495, 24.79286451865832], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.570899045, 0.4975880949999998, 0.81281217], "xyz": [8.370963663357514, 5.164013483660729, 35.77988088938307], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.752459055, 0.14128050499999967, 0.62196659], "xyz": [11.043950109699777, 1.4662216402070385, 27.37888448123969], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.63747284, 0.8673431499999997, 0.41572414], "xyz": [9.35895672899565, 9.001364314314575, 18.3001199551936], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.691917295, 0.23991544499999984, 0.8135943699999999], "xyz": [10.149554334565375, 2.4898638158102715, 35.814313226723286], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.86822662, 0.8848599899999998, 0.6260831299999999], "xyz": [12.745291039431454, 9.183155637017197, 27.560094010713613], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5588678450000001, 0.002765684999999962, 0.47655221000000003], "xyz": [8.202232555838917, 0.028702524789219554, 20.977763302156596], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7498415700000001, 0.9332133999999999, 0.68870391], "xyz": [11.003874852679505, 9.684971624437427, 30.316652207424994], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.935147985, 0.06491417499999974, 0.9168043399999999], "xyz": [13.72184069911802, 0.673685078781298, 40.35760203254518], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.559393485, 0.25824053499999966, 0.76891123], "xyz": [8.202922487503164, 2.680043228863342, 33.8473674968585], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.380794855, 0.12362027499999995, 0.6234341699999999], "xyz": [5.581552919753526, 1.2829422033375766, 27.443487152722373], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9411321549999999, 0.502765685, 0.52344779], "xyz": [13.81925611076758, 5.21774697294943, 23.04210033913592], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6202236400000001, 0.1114449999999998, 0.71051108], "xyz": [9.09835078319853, 1.1565861170504272, 31.27660085722748], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.93017881, 0.9976148199999999, 0.85413137], "xyz": [13.650316740399667, 10.353335286246695, 37.59874643915036], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.308988705, 0.23843211499999972, 0.52053707], "xyz": [4.528691544864829, 2.474469685207691, 22.91397084163794], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5612714550000001, 0.06138397499999981, 0.5831024300000001], "xyz": [8.234994439413297, 0.6370483493595085, 25.66808945750632], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.629217855, 0.8791927349999998, 0.53946523], "xyz": [9.234655179001741, 9.124340360829082, 23.747185863818505], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.57406359, 0.0024658799999999204, 0.64586543], "xyz": [8.42149055102917, 0.025591121847657775, 28.430908159224757], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.74963802, 0.1290869499999998, 0.87741611], "xyz": [10.996342042329108, 1.3396758424548676, 38.62373751887331], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.750542515, 0.6325291849999999, 0.7122877799999999], "xyz": [11.013609136550198, 6.564444111447105, 31.35481094895896], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.13570597000000006, 0.36252649000000003, 0.7516623699999999], "xyz": [1.9763871978763066, 3.762332140491017, 33.08807503169076], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.75050387, 0.63756762, 0.45474976], "xyz": [11.019238644274806, 6.616733437775438, 20.018022426110498], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.19237028499999997, 0.2396688349999998, 0.64591453], "xyz": [2.8117293854370233, 2.4873044753075493, 28.433069534529544], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.870782145, 0.3791927349999997, 0.46053477], "xyz": [12.786833487604753, 3.9352959126688694, 20.272677777474012], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.86347976, 0.86518506, 0.7512773699999999], "xyz": [12.67251355740918, 8.978967464448317, 33.07112738418886], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7501783150000001, 0.9365852349999999, 0.81222069], "xyz": [11.005851659799228, 9.719964827811152, 35.75384402043652], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.93590816, 0.5634915399999996, 0.75028982], "xyz": [13.737020074907457, 5.84796529444449, 33.027655567849905], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.75029824, 0.43997713999999966, 0.64611087], "xyz": [11.011611519900532, 4.5661218712688125, 28.441712394556877], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.750008215, 0.4383259449999999, 0.52068042], "xyz": [11.010367409418249, 4.548985622773655, 22.920281089090917], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.061506485, 0.26219620499999996, 0.6028722], "xyz": [0.8894552790123177, 2.7210955237678527, 26.538352037126028], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.882718555, 0.1200341949999999, 0.4563397600000001], "xyz": [12.962364276958333, 1.2457255463082593, 20.088014009300156], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.93368382, 0.49642662000000004, 0.6868158499999999], "xyz": [13.705856328636797, 5.151959592859878, 30.23354006367841], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.11728144500000015, 0.1200341949999999, 0.5436602399999999], "xyz": [1.7106067309030855, 1.2457255463082593, 23.93184963199236], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.06128481000000008, 0.06203965999999994, 0.41690124000000006], "xyz": [0.8906725764717086, 0.6438531065774936, 18.351935736685768], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.570771415, 0.4976756549999999, 0.48057874], "xyz": [8.377082848868481, 5.164922189124492, 21.15501060370417], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.74949613, 0.13756762, 0.54525024], "xyz": [11.002250022331689, 1.4276889896152272, 24.00184121518202], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6344969750000001, 0.36234923499999994, 0.5841933500000001], "xyz": [9.311166240758219, 3.760492572343699, 25.716111607149877], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6910112949999999, 0.23843211499999972, 0.47946292999999995], "xyz": [10.144279462996586, 2.474469685207691, 21.105892799654576], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.86252716, 0.36734314999999973, 0.58427586], "xyz": [12.662531937610845, 3.8123198661543647, 25.719743686098916], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.749991785, 0.9383259449999999, 0.47931957999999997], "xyz": [11.011121257188247, 9.738030070933865, 21.0995825522016], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9387151899999999, 0.06203965999999994, 0.5830987599999999], "xyz": [13.782298431389709, 0.6438531065774936, 25.66792790460675], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.560844665, 0.262339275, 0.43678006999999996], "xyz": [8.232243038286793, 2.7225803169462495, 19.226999122634197], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.929228585, 0.9976756549999999, 0.51942126], "xyz": [13.644405817738015, 10.353966637284703, 22.864853037588347], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.36550302499999976, 0.36234923499999994, 0.41580664999999994], "xyz": [5.361804767103195, 3.760492572343699, 18.30375203414264], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.438728545, 0.06138397499999981, 0.41689756999999994], "xyz": [6.43797656844812, 0.6370483493595085, 18.351774183786198], "properties": {}, "label": "O"}]} | false | 5 | monoclinic | -5.676629 | -6.092993 | -1.604769 | 0.040265 | false | null | AVAILABLE | null | 0 | null | null | 4.372107 | false | true | None | null | null | false | NM | 0.423633 | 0.000126 | 0.211817 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [] | true | 13,696 |
mp-683983 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[15.664788, 0.0, 0.0], [0.0, 15.664788, 0.0], [0.0, 0.0, 5.975094]], "pbc": [true, true, true], "a": 15.664788, "b": 15.664788, "c": 5.975094, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 1466.2019251773504}, "properties": {}, "sites": [{"species": [{"element": "Ta", "occu": 1}], "abc": [0.3337985, 0.6233584999999999, 0.7443274999999998], "xyz": [5.228882737218, 9.764778750498, 4.447426779284999], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.8766415000000001, 0.3337985, 0.4943274999999998], "xyz": [13.732403249502001, 5.228882737218, 2.953653279284999], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.12335849999999993, 0.1662015, 0.7556725000000002], "xyz": [1.9323847504979987, 2.603511262782, 4.515214220715001], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.30443450000000005, 0.6313424999999999, 0.26392949999999993], "xyz": [4.768901902386001, 9.889846417889999, 1.5770035718729996], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.8686575000000001, 0.8044345, 0.23607050000000007], "xyz": [13.60733558211, 12.601295902386001, 1.4105434281270006], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.19556549999999995, 0.3686575000000001, 0.48607050000000007], "xyz": [3.063492097613999, 5.774941582110001, 2.9043169281270007], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.13134249999999992, 0.6955655, 0.013929499999999928], "xyz": [2.0574524178899987, 10.895886097614, 0.08323007187299958], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.8766415000000001, 0.8337985, 0.7556725000000002], "xyz": [13.732403249502001, 13.061276737218, 4.515214220715001], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.8686575000000001, 0.30443450000000005, 0.013929499999999928], "xyz": [13.60733558211, 4.768901902386001, 0.08323007187299958], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.8044345, 0.6313424999999999, 0.48607050000000007], "xyz": [12.601295902386001, 9.889846417889999, 2.9043169281270007], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.12335849999999993, 0.6662015, 0.4943274999999998], "xyz": [1.9323847504979987, 10.435905262782, 2.953653279284999], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.8337985, 0.6233584999999999, 0.005672500000000191], "xyz": [13.061276737218, 9.764778750498, 0.033893720715001144], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.13134249999999992, 0.19556549999999995, 0.23607050000000007], "xyz": [2.0574524178899987, 3.063492097613999, 1.4105434281270006], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.1662015, 0.3766415000000001, 0.005672500000000191], "xyz": [2.603511262782, 5.900009249502001, 0.033893720715001144], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.6955655, 0.3686575000000001, 0.26392949999999993], "xyz": [10.895886097614, 5.774941582110001, 1.5770035718729996], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.6662015, 0.3766415000000001, 0.7443274999999998], "xyz": [10.435905262782, 5.900009249502001, 4.447426779284999], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.8337985, 0.12335849999999993, 0.2443274999999998], "xyz": [13.061276737218, 1.9323847504979987, 1.459879779284999], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.3766415000000001, 0.8337985, 0.9943274999999998], "xyz": [5.900009249502001, 13.061276737218, 5.941200279284999], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.6233584999999999, 0.6662015, 0.2556725000000002], "xyz": [9.764778750498, 10.435905262782, 1.5276672207150013], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.8044345, 0.13134249999999992, 0.7639294999999999], "xyz": [12.601295902386001, 2.0574524178899987, 4.564550571873], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.3686575000000001, 0.30443450000000016, 0.7360705000000001], "xyz": [5.774941582110001, 4.768901902386003, 4.398090428127], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.6955655, 0.8686575000000001, 0.9860705000000001], "xyz": [10.895886097614, 13.60733558211, 5.891863928127001], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.6313424999999999, 0.19556549999999984, 0.5139294999999999], "xyz": [9.889846417889999, 3.0634920976139974, 3.0707770718729996], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.3766415000000001, 0.3337984999999999, 0.2556725000000002], "xyz": [5.900009249502001, 5.228882737217998, 1.5276672207150013], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.3686575000000001, 0.8044345, 0.5139294999999999], "xyz": [5.774941582110001, 12.601295902386001, 3.0707770718729996], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.30443450000000016, 0.13134249999999992, 0.9860705000000001], "xyz": [4.768901902386003, 2.0574524178899987, 5.891863928127001], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.6233584999999999, 0.1662015000000001, 0.9943274999999998], "xyz": [9.764778750498, 2.6035112627820016, 5.941200279284999], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.3337984999999999, 0.12335849999999993, 0.5056725000000002], "xyz": [5.228882737217998, 1.9323847504979987, 3.021440720715001], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.6313424999999999, 0.6955655, 0.7360705000000001], "xyz": [9.889846417889999, 10.895886097614, 4.398090428127], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.6662015, 0.8766415000000001, 0.5056725000000002], "xyz": [10.435905262782, 13.732403249502001, 3.021440720715001], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.19556549999999984, 0.8686575000000001, 0.7639294999999999], "xyz": [3.0634920976139974, 13.60733558211, 4.564550571873], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.1662015000000001, 0.8766415000000001, 0.2443274999999998], "xyz": [2.6035112627820016, 13.732403249502001, 1.459879779284999], "properties": {}, "label": "Ta"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9243755, 0.37558650000000005, 0.7656904999999998], "xyz": [14.480146239894, 5.883482898162001, 4.575072712407], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.09204150000000005, 0.27493150000000005, 0.9729875000000001], "xyz": [1.4418105847020009, 4.306743662022001, 5.813691773325001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.38018950000000007, 0.5714025, 0.4881145], "xyz": [5.955587917326001, 8.950899025170001, 2.916530020263], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6244135, 0.4243755, 0.01569049999999983], "xyz": [9.781305101837999, 6.647752239894, 0.09375221240699899], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.37558650000000005, 0.5756245, 0.01569049999999983], "xyz": [5.883482898162001, 9.017035760106, 0.09375221240699899], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.22506849999999995, 0.5920415000000001, 0.5270124999999999], "xyz": [3.525650337977999, 9.274204584702002, 3.1489492266749997], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.2686620000000001, 0.3744450000000001, 0.78159], "xyz": [4.208533273656002, 5.865601542660001, 4.67007371946], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9243755, 0.8755865, 0.48430950000000017], "xyz": [14.480146239894, 13.715876898162, 2.8937947875930012], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.12441349999999995, 0.4243755, 0.7343095000000002], "xyz": [1.9489111018379992, 6.647752239894, 4.387568287593001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8744450000000001, 0.7313379999999998, 0.53159], "xyz": [13.697995542660001, 11.456254726343998, 3.1763002194600003], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.27493150000000005, 0.40795849999999995, 0.22298750000000012], "xyz": [4.306743662022001, 6.390583415297999, 1.3323712733250008], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.23133799999999988, 0.6255549999999999, 0.96841], "xyz": [3.623860726343998, 9.799186457339998, 5.786340780540001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.07140250000000004, 0.6198104999999999, 0.2381145], "xyz": [1.1185050251700006, 9.709200082673998, 1.4227565202630001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8801895000000001, 0.5714025, 0.2618855], "xyz": [13.787981917326, 8.950899025170001, 1.564790479737], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.12555499999999992, 0.7686620000000002, 0.71841], "xyz": [1.9667924573399986, 12.040927273656003, 4.29256728054], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.11981049999999993, 0.42859749999999996, 0.2618855], "xyz": [1.876806082673999, 6.71388897483, 1.564790479737], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9285975, 0.38018950000000007, 0.2381145], "xyz": [14.54628297483, 5.955587917326001, 1.4227565202630001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9285975, 0.8801895000000001, 0.011885499999999993], "xyz": [14.54628297483, 13.787981917326, 0.07101697973699997], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8755865, 0.5756245, 0.7343095000000002], "xyz": [13.715876898162, 9.017035760106, 4.387568287593001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.07562449999999998, 0.6244135, 0.7656904999999998], "xyz": [1.1846417601059998, 9.781305101837999, 4.575072712407], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7313379999999998, 0.6255549999999999, 0.78159], "xyz": [11.456254726343998, 9.799186457339998, 4.67007371946], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6198104999999999, 0.42859749999999996, 0.4881145], "xyz": [9.709200082673998, 6.71388897483, 2.916530020263], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8744450000000001, 0.23133799999999988, 0.71841], "xyz": [13.697995542660001, 3.623860726343998, 4.29256728054], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.07140250000000004, 0.11981049999999993, 0.011885499999999993], "xyz": [1.1185050251700006, 1.876806082673999, 0.07101697973699997], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7686620000000002, 0.3744450000000001, 0.96841], "xyz": [12.040927273656003, 5.865601542660001, 5.786340780540001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.07562449999999998, 0.12441349999999995, 0.48430950000000017], "xyz": [1.1846417601059998, 1.9489111018379992, 2.8937947875930012], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.09204150000000005, 0.7749315000000001, 0.2770124999999999], "xyz": [1.4418105847020009, 12.139137662022002, 1.6551757266749993], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7749315000000001, 0.40795849999999995, 0.5270124999999999], "xyz": [12.139137662022002, 6.390583415297999, 3.1489492266749997], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7250684999999999, 0.5920415000000001, 0.22298750000000012], "xyz": [11.358044337977999, 9.274204584702002, 1.3323712733250008], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9079584999999999, 0.22506849999999995, 0.2770124999999999], "xyz": [14.222977415297999, 3.525650337977999, 1.6551757266749993], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.12555499999999992, 0.2686620000000001, 0.53159], "xyz": [1.9667924573399986, 4.208533273656002, 3.1763002194600003], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9079584999999999, 0.7250684999999999, 0.9729875000000001], "xyz": [14.222977415297999, 11.358044337977999, 5.813691773325001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.4243755, 0.8755865, 0.26569049999999983], "xyz": [6.647752239894, 13.715876898162, 1.587525712406999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5920415000000001, 0.7749315000000001, 0.4729875000000001], "xyz": [9.274204584702002, 12.139137662022002, 2.8261447733250007], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8801895000000001, 0.07140250000000004, 0.9881145], "xyz": [13.787981917326, 1.1185050251700006, 5.904077020263], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.12441349999999995, 0.9243755, 0.5156904999999998], "xyz": [1.9489111018379992, 14.480146239894, 3.081299212406999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8755865, 0.07562449999999998, 0.5156904999999998], "xyz": [13.715876898162, 1.1846417601059998, 3.081299212406999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7250684999999999, 0.09204150000000011, 0.027012499999999884], "xyz": [11.358044337977999, 1.4418105847020017, 0.16140222667499932], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7686620000000002, 0.8744450000000001, 0.28159], "xyz": [12.040927273656003, 13.697995542660001, 1.6825267194600002], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.4243755, 0.37558650000000005, 0.9843095000000002], "xyz": [6.647752239894, 5.883482898162001, 5.881341787593001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6244135, 0.9243755, 0.23430950000000017], "xyz": [9.781305101837999, 14.480146239894, 1.4000212875930012], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.37444500000000014, 0.23133799999999982, 0.03159000000000001], "xyz": [5.865601542660002, 3.623860726343997, 0.18875321946000007], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7749315000000001, 0.9079584999999999, 0.7229875000000001], "xyz": [12.139137662022002, 14.222977415297999, 4.319918273325001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7313379999999998, 0.12555499999999986, 0.46841], "xyz": [11.456254726343998, 1.9667924573399977, 2.79879378054], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5714025, 0.11981049999999982, 0.7381145], "xyz": [8.950899025170001, 1.8768060826739972, 4.4103035202630005], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3801895000000002, 0.07140250000000004, 0.7618855], "xyz": [5.955587917326003, 1.1185050251700006, 4.552337479737], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6255549999999999, 0.2686620000000002, 0.21841], "xyz": [9.799186457339998, 4.208533273656003, 1.30502028054], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6198104999999999, 0.9285975, 0.7618855], "xyz": [9.709200082673998, 14.54628297483, 4.552337479737], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.42859749999999996, 0.8801895000000001, 0.7381145], "xyz": [6.71388897483, 13.787981917326, 4.4103035202630005], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.42859749999999996, 0.3801895000000002, 0.5118855], "xyz": [6.71388897483, 5.955587917326003, 3.0585639797370003], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.37558650000000005, 0.07562449999999998, 0.23430950000000017], "xyz": [5.883482898162001, 1.1846417601059998, 1.4000212875930012], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5756245, 0.12441349999999995, 0.26569049999999983], "xyz": [9.017035760106, 1.9489111018379992, 1.587525712406999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.23133799999999982, 0.12555499999999986, 0.28159], "xyz": [3.623860726343997, 1.9667924573399977, 1.6825267194600002], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.11981049999999982, 0.9285975, 0.9881145], "xyz": [1.8768060826739972, 14.54628297483, 5.904077020263], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.37444500000000014, 0.7313379999999998, 0.21841], "xyz": [5.865601542660002, 11.456254726343998, 1.30502028054], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5714025, 0.6198104999999999, 0.5118855], "xyz": [8.950899025170001, 9.709200082673998, 3.0585639797370003], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.2686620000000002, 0.8744450000000001, 0.46841], "xyz": [4.208533273656003, 13.697995542660001, 2.79879378054], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5756245, 0.6244135, 0.9843095000000002], "xyz": [9.017035760106, 9.781305101837999, 5.881341787593001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5920415000000001, 0.2749315000000001, 0.7770124999999999], "xyz": [9.274204584702002, 4.306743662022002, 4.642722726674999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.2749315000000001, 0.9079584999999999, 0.027012499999999884], "xyz": [4.306743662022002, 14.222977415297999, 0.16140222667499932], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.2250684999999999, 0.09204150000000011, 0.7229875000000001], "xyz": [3.525650337977998, 1.4418105847020017, 4.319918273325001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.4079584999999999, 0.7250684999999999, 0.7770124999999999], "xyz": [6.390583415297998, 11.358044337977999, 4.642722726674999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6255549999999999, 0.7686620000000002, 0.03159000000000001], "xyz": [9.799186457339998, 12.040927273656003, 0.18875321946000007], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.4079584999999999, 0.2250684999999999, 0.4729875000000001], "xyz": [6.390583415297998, 3.525650337977998, 2.8261447733250007], "properties": {}, "label": "O"}]} | false | 88 | tetragonal | -9.548239 | -22.69115 | -2.520106 | 0.358195 | false | null | AVAILABLE | AVAILABLE | 0.7658 | 3.8109 | 3.0451 | 3.122133 | false | false | None | AVAILABLE | AVAILABLE | false | NM | 0.000212 | 0 | 0.000013 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Ta4+",
"O2-"
] | true | 4,899 |
mp-1218449 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[9.30685, 0.0, 0.0], [0.0, 9.591568, 0.0], [-0.14629599999999932, 0.0, 6.720082]], "pbc": [true, true, true], "a": 9.30685, "b": 9.591568, "c": 6.721674241313692, "alpha": 90.0, "beta": 91.24713054814576, "gamma": 90.0, "volume": 599.8834727035166}, "properties": {}, "sites": [{"species": [{"element": "Sr", "occu": 1}], "abc": [0.816451, 0.06786600000000004, 0.864349], "xyz": [7.472136188046002, 0.6509413538880003, 5.808496156618], "properties": {}, "label": "Sr"}, {"species": [{"element": "Sr", "occu": 1}], "abc": [0.18354899999999996, 0.06786600000000004, 0.13565099999999997], "xyz": [1.6884178119539999, 0.6509413538880003, 0.9115858433819998], "properties": {}, "label": "Sr"}, {"species": [{"element": "Sr", "occu": 1}], "abc": [0.31645100000000004, 0.567866, 0.864349], "xyz": [2.8187111880460014, 5.4467253538880005, 5.808496156618], "properties": {}, "label": "Sr"}, {"species": [{"element": "Sr", "occu": 1}], "abc": [0.683549, 0.567866, 0.13565099999999997], "xyz": [6.341842811954, 5.4467253538880005, 0.9115858433819998], "properties": {}, "label": "Sr"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.5, 0.750601, 0.5], "xyz": [4.580277000000001, 7.199440532368, 3.360041], "properties": {}, "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.5, 0.24928399999999998, 0.0], "xyz": [4.653425, 2.3910244373119998, 0.0], "properties": {}, "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.5, 0.11034999999999998, 0.5], "xyz": [4.580277000000001, 1.0584295287999999, 3.360041], "properties": {}, "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.819692, 0.928775, 0.360854], "xyz": [7.575958993416001, 8.9084085692, 2.424968470028], "properties": {}, "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.5, 0.890461, 0.0], "xyz": [4.653425, 8.540917232848, 0.0], "properties": {}, "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.18030800000000002, 0.928775, 0.639146], "xyz": [1.5845950065840009, 8.9084085692, 4.295113529971999], "properties": {}, "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.0, 0.2506010000000001, 0.5], "xyz": [-0.07314799999999966, 2.403656532368001, 3.360041], "properties": {}, "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.0, 0.749284, 0.0], "xyz": [0.0, 7.186808437312, 0.0], "properties": {}, "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.0, 0.61035, 0.5], "xyz": [-0.07314799999999966, 5.8542135288, 3.360041], "properties": {}, "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.31969199999999987, 0.4287749999999999, 0.360854], "xyz": [2.9225339934159993, 4.112624569199999, 2.424968470028], "properties": {}, "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.0, 0.39046099999999995, 0.0], "xyz": [0.0, 3.7451332328479996, 0.0], "properties": {}, "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.680308, 0.4287749999999999, 0.639146], "xyz": [6.238020006584001, 4.112624569199999, 4.295113529971999], "properties": {}, "label": "Ca"}, {"species": [{"element": "Ir", "occu": 1}], "abc": [0.2522815, 0.2508115, 0.747906], "xyz": [2.2385304220990005, 2.405675557432, 5.025989648292], "properties": {}, "label": "Ir"}, {"species": [{"element": "Ir", "occu": 1}], "abc": [0.7477185, 0.2508115, 0.25209400000000004], "xyz": [6.922023577901, 2.405675557432, 1.6940923517080002], "properties": {}, "label": "Ir"}, {"species": [{"element": "Ir", "occu": 1}], "abc": [0.7522815, 0.7508115, 0.747906], "xyz": [6.891955422099002, 7.201459557432, 5.025989648292], "properties": {}, "label": "Ir"}, {"species": [{"element": "Ir", "occu": 1}], "abc": [0.24771849999999995, 0.7508115, 0.25209400000000004], "xyz": [2.268598577901, 7.201459557432, 1.6940923517080002], "properties": {}, "label": "Ir"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.568088, 0.642178, 0.797503], "xyz": [5.170438303912001, 6.159493955104001, 5.359285555245999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.24428350000000001, 0.1876495, 0.45971300000000004], "xyz": [2.2062557189270007, 1.799852939416, 3.089309056466], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6280265, 0.9211615, 0.672686], "xyz": [5.746537160469002, 8.835383166232, 4.520505080252], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.56108, 0.355412, 0.307534], "xyz": [5.176896403936001, 3.4089583660160003, 2.066653697788], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6269855, 0.07674550000000002, 0.17946300000000004], "xyz": [5.809005281627001, 0.7361096819440003, 1.2060060759660003], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.2395565, 0.8190535, 0.958599], "xyz": [2.089277212721001, 7.8560073408880005, 6.441863885118], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.43892, 0.355412, 0.692466], "xyz": [3.9836575960640004, 3.4089583660160003, 4.653428302212], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7604435, 0.8190535, 0.04140100000000002], "xyz": [7.071276787279001, 7.8560073408880005, 0.2782181148820001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3730145, 0.07674550000000002, 0.820537], "xyz": [3.351548718373001, 0.7361096819440003, 5.514075924034], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.43191199999999996, 0.642178, 0.20249700000000004], "xyz": [3.990115696088, 6.159493955104001, 1.3607964447540002], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.37197349999999996, 0.9211615, 0.327314], "xyz": [3.4140168395310004, 8.835383166232, 2.199576919748], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7557165, 0.1876495, 0.540287], "xyz": [6.954298281073001, 1.799852939416, 3.6307729435339997], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.06808799999999993, 0.14217799999999992, 0.797503], "xyz": [0.517013303912, 1.3637099551039993, 5.359285555245999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7442835, 0.6876495, 0.45971300000000004], "xyz": [6.859680718927001, 6.595636939416001, 3.089309056466], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.12802650000000004, 0.42116149999999997, 0.672686], "xyz": [1.093112160469001, 4.039599166232, 4.520505080252], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.06108000000000002, 0.8554120000000001, 0.307534], "xyz": [0.5234714039360006, 8.204742366016001, 2.066653697788], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.12698549999999997, 0.5767455, 0.17946300000000004], "xyz": [1.155580281627, 5.531893681944, 1.2060060759660003], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7395565, 0.3190534999999999, 0.958599], "xyz": [6.742702212721, 3.060223340887999, 6.441863885118], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.93892, 0.8554120000000001, 0.692466], "xyz": [8.637082596064001, 8.204742366016001, 4.653428302212], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.26044350000000005, 0.3190534999999999, 0.04140100000000002], "xyz": [2.417851787279001, 3.060223340887999, 0.2782181148820001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8730145, 0.5767455, 0.820537], "xyz": [8.004973718373002, 5.531893681944, 5.514075924034], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.931912, 0.14217799999999992, 0.20249700000000004], "xyz": [8.643540696088, 1.3637099551039993, 1.3607964447540002], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8719735, 0.42116149999999997, 0.327314], "xyz": [8.067441839531, 4.039599166232, 2.199576919748], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.2557165000000001, 0.6876495, 0.540287], "xyz": [2.300873281073002, 6.595636939416001, 3.6307729435339997], "properties": {}, "label": "O"}]} | false | 5 | monoclinic | -6.547209 | -6.921936 | -2.716368 | 0.029776 | false | null | AVAILABLE | null | 0 | 4.0701 | 4.0991 | 4.076662 | false | true | None | null | AVAILABLE | true | FM | 2.001188 | 0.006672 | 1.000594 | 2 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Ca2+",
"Ir4+",
"O2-",
"Sr2+"
] | true | 22,093 |
mp-649982 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[13.887192, 0.0, 0.0], [0.0, 12.06677, 0.0], [-6.528332000000002, 0.0, 24.462692]], "pbc": [true, true, true], "a": 13.887192, "b": 12.06677, "c": 25.318815505253955, "alpha": 90.0, "beta": 104.94223512553802, "gamma": 90.0, "volume": 4099.300185270159}, "properties": {}, "sites": [{"species": [{"element": "Sb", "occu": 1}], "abc": [0.5195174999999999, 0.058203499999999964, 0.07654899999999976], "xyz": [6.714901983592, 0.7023282476949996, 1.872594609907994], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.220542, 0.323136, 0.8777979999999999], "xyz": [-2.6678476748720006, 3.89920779072, 21.473302112215997], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.4900579999999999, 0.33453199999999994, 0.5232479999999998], "xyz": [3.389592874799999, 4.036720701639999, 12.800054663615995], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.5484039999999999, 0.259594, 0.6843859999999999], "xyz": [3.147892617415998, 3.1324610913799997, 16.741923927111998], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.48048250000000015, 0.058203499999999964, 0.42345100000000024], "xyz": [3.9081240164080002, 0.7023282476949996, 10.358751390092007], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.279458, 0.17686400000000002, 0.12220200000000014], "xyz": [3.083111674871999, 2.13417720928, 2.9893898877840037], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.5484039999999999, 0.740406, 0.18438599999999994], "xyz": [6.412058617415998, 8.93430890862, 4.510577927111998], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.009942000000000117, 0.16546800000000006, 0.4767520000000002], "xyz": [-2.9743288748000003, 1.9966642983600007, 11.662637336384005], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.9515960000000001, 0.759594, 0.8156140000000001], "xyz": [7.890397382584, 9.16584609138, 19.952114072888], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.779458, 0.323136, 0.6222020000000001], "xyz": [6.762541674871999, 3.89920779072, 15.220735887784004], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.009942000000000117, 0.8345319999999999, 0.9767520000000002], "xyz": [-6.2384948748000015, 10.07010570164, 23.893983336384004], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.4900579999999999, 0.6654680000000001, 0.023247999999999713], "xyz": [6.6537588748, 8.030049298360002, 0.568708663615993], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.9515960000000001, 0.240406, 0.31561400000000006], "xyz": [11.154563382584001, 2.9009239086200003, 7.720768072888002], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.9804825000000001, 0.44179650000000004, 0.9234510000000002], "xyz": [7.587554016407999, 5.331056752305001, 22.590097390092005], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.019517499999999854, 0.44179650000000004, 0.5765489999999998], "xyz": [-3.4928600164080015, 5.331056752305001, 14.103940609907994], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.720542, 0.17686400000000002, 0.37779799999999986], "xyz": [7.5399143251280005, 2.13417720928, 9.241956112215997], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.019517499999999854, 0.5582035, 0.07654899999999976], "xyz": [-0.22869401640800052, 6.735713247694999, 1.872594609907994], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.720542, 0.823136, 0.8777979999999999], "xyz": [4.275748325128, 9.93259279072, 21.473302112215997], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.9900579999999999, 0.8345319999999999, 0.5232479999999998], "xyz": [10.3331888748, 10.07010570164, 12.800054663615995], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.04840399999999989, 0.759594, 0.6843859999999999], "xyz": [-3.795703382584002, 9.16584609138, 16.741923927111998], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.9804825000000001, 0.5582035, 0.42345100000000024], "xyz": [10.851720016408, 6.735713247694999, 10.358751390092007], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.779458, 0.676864, 0.12220200000000014], "xyz": [10.026707674872, 8.16756220928, 2.9893898877840037], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.04840399999999989, 0.24040600000000012, 0.18438599999999994], "xyz": [-0.5315373825840014, 2.9009239086200016, 4.510577927111998], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.5099420000000001, 0.6654680000000001, 0.4767520000000002], "xyz": [3.9692671252, 8.030049298360002, 11.662637336384005], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.4515960000000001, 0.2595939999999999, 0.8156140000000001], "xyz": [0.9468013825840007, 3.1324610913799984, 19.952114072888], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.279458, 0.823136, 0.6222020000000001], "xyz": [-0.18105432512800235, 9.93259279072, 15.220735887784004], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.5099420000000001, 0.33453199999999983, 0.9767520000000002], "xyz": [0.7051011251999988, 4.0367207016399975, 23.893983336384004], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.9900579999999999, 0.16546800000000017, 0.023247999999999713], "xyz": [13.5973548748, 1.996664298360002, 0.568708663615993], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.4515960000000001, 0.740406, 0.31561400000000006], "xyz": [4.210967382584001, 8.93430890862, 7.720768072888002], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.48048250000000015, 0.9417965, 0.9234510000000002], "xyz": [0.643958016407999, 11.364441752305, 22.590097390092005], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.5195174999999999, 0.9417965, 0.5765489999999998], "xyz": [3.450735983591999, 11.364441752305, 14.103940609907994], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.22054200000000002, 0.676864, 0.37779799999999986], "xyz": [0.5963183251280006, 8.16756220928, 9.241956112215997], "properties": {}, "label": "Sb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.7283459999999999, 0.5146630000000001, 0.8083729999999999], "xyz": [4.837353420596, 6.210320048510001, 19.774979720115997], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.4796754999999999, 0.38648250000000006, 0.360475], "xyz": [4.3080452884959985, 4.663595436525001, 8.8181888987], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.7664809999999999, 0.27020799999999995, 0.09066899999999978], "xyz": [10.052351477244, 3.2605377881599993, 2.2180078209479945], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.9796754999999999, 0.11351749999999994, 0.860475], "xyz": [7.987475288495998, 1.3697895634749992, 21.0495348987], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.5, 0.04144999999999999, 0.25], "xyz": [5.311513, 0.5001676164999999, 6.115673], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.0, 0.45855, 0.75], "xyz": [-4.896249000000001, 5.5332173835, 18.347019], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.7489055, 0.5520844999999999, 0.981092], "xyz": [3.9953001698119985, 6.661876682064999, 24.000151419664], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.7510945, 0.05208449999999987, 0.518908], "xyz": [7.042989830187999, 0.6284916820649984, 12.693886580336], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.7283459999999999, 0.4853369999999999, 0.308373], "xyz": [8.101519420596, 5.856449951489999, 7.543633720116], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.7664809999999999, 0.729792, 0.5906689999999998], "xyz": [6.788185477243999, 8.80623221184, 14.449353820947994], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.5203245000000001, 0.38648250000000006, 0.139525], "xyz": [6.314980711504002, 4.663595436525001, 3.4131571013000004], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.7335190000000001, 0.22979200000000005, 0.9093310000000002], "xyz": [4.250104522756, 2.7728472118400007, 22.244684179052005], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.7510945, 0.9479155000000001, 0.018908000000000036], "xyz": [10.307155830188, 11.438278317935001, 0.4625405803360009], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.7335190000000001, 0.770208, 0.4093310000000002], "xyz": [7.514270522756, 9.29392278816, 10.013338179052006], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.7489055, 0.44791550000000013, 0.48109199999999985], "xyz": [7.259466169812001, 5.404893317935001, 11.768805419663996], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.02032450000000008, 0.11351749999999994, 0.639525], "xyz": [-3.8927812884960002, 1.3697895634749992, 15.6445031013], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.7716540000000001, 0.9853369999999999, 0.1916270000000001], "xyz": [9.465102579404, 11.889834951489998, 4.6877122798840025], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.7716540000000001, 0.014663000000000093, 0.6916270000000001], "xyz": [6.200936579404, 0.1769350485100011, 16.919058279884002], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.22834599999999994, 0.014663000000000093, 0.8083729999999999], "xyz": [-2.106242579404001, 0.1769350485100011, 19.774979720115997], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.9796754999999999, 0.8864825000000001, 0.360475], "xyz": [11.251641288496, 10.696980436525001, 8.8181888987], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.26648099999999975, 0.770208, 0.09066899999999978], "xyz": [3.108755477243998, 9.29392278816, 2.2180078209479945], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.4796754999999999, 0.6135174999999999, 0.860475], "xyz": [1.0438792884959973, 7.403174563474999, 21.0495348987], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.0, 0.54145, 0.25], "xyz": [-1.6320830000000004, 6.5335526165, 6.115673], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.5, 0.95855, 0.75], "xyz": [2.0473469999999994, 11.5666023835, 18.347019], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.2489055, 0.05208449999999987, 0.981092], "xyz": [-2.9482958301880013, 0.6284916820649984, 24.000151419664], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.2510945, 0.5520844999999999, 0.518908], "xyz": [0.09939383018799886, 6.661876682064999, 12.693886580336], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.22834599999999994, 0.9853369999999999, 0.308373], "xyz": [1.1579234205959987, 11.889834951489998, 7.543633720116], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.26648099999999975, 0.229792, 0.5906689999999998], "xyz": [-0.15541052275600276, 2.77284721184, 14.449353820947994], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.02032450000000008, 0.8864825000000001, 0.139525], "xyz": [-0.6286152884959992, 10.696980436525001, 3.4131571013000004], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.23351900000000025, 0.729792, 0.9093310000000002], "xyz": [-2.6934914772439993, 8.80623221184, 22.244684179052005], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.2510945, 0.44791550000000013, 0.018908000000000036], "xyz": [3.3635598301879996, 5.404893317935001, 0.4625405803360009], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.23351900000000025, 0.270208, 0.4093310000000002], "xyz": [0.5706745227560015, 3.26053778816, 10.013338179052006], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.2489055, 0.9479155000000001, 0.48109199999999985], "xyz": [0.31587016981200033, 11.438278317935001, 11.768805419663996], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.5203245000000001, 0.6135174999999999, 0.639525], "xyz": [3.0508147115040005, 7.403174563474999, 15.6445031013], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.27165400000000006, 0.4853369999999999, 0.1916270000000001], "xyz": [2.521506579404, 5.856449951489999, 4.6877122798840025], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.27165400000000006, 0.5146630000000001, 0.6916270000000001], "xyz": [-0.7426594205960004, 6.210320048510001, 16.919058279884002], "properties": {}, "label": "Pb"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.9049764999999999, 0.22285049999999995, 0.5445499999999998], "xyz": [9.012579220388, 2.6890857278849993, 13.321158928599994], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.64279, 0.86832, 0.2540109999999999], "xyz": [7.268280006028, 10.4778177264, 6.213792857611997], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.8671845, 0.38656150000000006, 0.401197], "xyz": [9.42361043752, 4.664548711355001, 9.814358642324], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.8714379999999999, 0.939417, 0.6016449999999998], "xyz": [8.174088515956, 11.33572887309, 14.717856328339995], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.13364199999999998, 0.32760100000000003, 0.4992059999999999], "xyz": [-1.4030703911280005, 3.9530859187700003, 12.211922622551999], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.110065, 0.49428000000000005, 0.868789], "xyz": [-4.143249242468002, 5.964363075600001, 21.252917719988], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.387672, 0.28153900000000004, 0.19612699999999983], "xyz": [4.103293326860001, 3.3972663590300005, 4.797794393883996], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.13364199999999998, 0.672399, 0.9992059999999999], "xyz": [-4.667236391128001, 8.11368408123, 24.443268622551997], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.38283500000000004, 0.548412, 0.952453], "xyz": [-0.9014262490760006, 6.61756146924, 23.299564383476], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.677856, 0.403114, 0.6831109999999999], "xyz": [4.953941019499999, 4.864283921779999, 16.710733994812], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.38993500000000003, 0.005719999999999947, 0.13121099999999997], "xyz": [4.558513242468001, 0.06902192439999937, 3.2097742800119993], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.0, 0.105485, 0.25], "xyz": [-1.6320830000000004, 1.2728632334499999, 6.115673], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.8714379999999999, 0.060583000000000053, 0.10164499999999976], "xyz": [11.438254515956, 0.7310411269100007, 2.4865103283399943], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.37615350000000003, 0.16608050000000008, 0.34853499999999993], "xyz": [2.9483636823520007, 2.0040551949850007, 8.526104356219998], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.617165, 0.548412, 0.547547], "xyz": [4.996120249075998, 6.61756146924, 13.394473616524001], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.85721, 0.63168, 0.7459890000000001], "xyz": [7.034175993971998, 7.6223372736, 18.248899142388005], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.366358, 0.17239899999999997, 0.5007940000000001], "xyz": [1.818334391127999, 2.0802990812299997, 12.250769377448002], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.64279, 0.13168000000000002, 0.7540109999999999], "xyz": [4.004114006028, 1.5889522736000001, 18.445138857611997], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.12384649999999997, 0.3339194999999999, 0.6514650000000001], "xyz": [-2.533099682352002, 4.029329805014999, 15.936587643780003], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.8761535, 0.3339194999999999, 0.8485349999999999], "xyz": [6.627793682351999, 4.029329805014999, 20.757450356219998], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.6328155, 0.8865615, 0.09880299999999997], "xyz": [8.14301156248, 10.697933711355, 2.4169873576759993], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.6285620000000001, 0.560583, 0.39835500000000024], "xyz": [6.128367484043999, 6.764426126910001, 9.744835671660006], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.6238465, 0.16608050000000008, 0.15146500000000007], "xyz": [7.674662317647999, 2.0040551949850007, 3.7052416437800018], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.8671845, 0.6134385, 0.901197], "xyz": [6.1594444375199995, 7.402221288645, 22.045704642324], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.366358, 0.827601, 0.0007940000000000724], "xyz": [5.082500391128, 9.986470918770001, 0.019423377448001773], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.6328155, 0.11343849999999994, 0.598803], "xyz": [4.878845562479999, 1.3688362886449994, 14.648333357676], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.612328, 0.28153900000000004, 0.30387300000000017], "xyz": [6.519732673139998, 3.3972663590300005, 7.433551606116004], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.610065, 0.005719999999999947, 0.36878900000000003], "xyz": [6.064512757531999, 0.06902192439999937, 9.021571719988001], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.889935, 0.49428000000000005, 0.631211], "xyz": [8.237943242467999, 5.964363075600001, 15.441120280011999], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.822144, 0.09688600000000003, 0.3168890000000001], "xyz": [9.3485149805, 1.1691010782200004, 7.751958005188002], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.09502350000000015, 0.22285049999999995, 0.9554500000000002], "xyz": [-4.917885220388001, 2.6890857278849993, 23.372879071400007], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.85721, 0.36832, 0.24598900000000012], "xyz": [10.298341993971999, 4.4444327264, 6.017553142388003], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.6285620000000001, 0.43941699999999995, 0.8983550000000002], "xyz": [2.864201484043998, 5.302343873089999, 21.976181671660008], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.882835, 0.951588, 0.452453], "xyz": [9.306335750924, 11.48259353076, 11.068218383476], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.887672, 0.21846099999999996, 0.6961269999999998], "xyz": [7.78272332686, 2.6361186409699995, 17.029140393883996], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.5950235000000001, 0.27714950000000005, 0.45545000000000024], "xyz": [5.289876779612001, 3.3442992721150007, 11.141533071400007], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.11716499999999996, 0.951588, 0.047547000000000006], "xyz": [1.3166902490759993, 11.48259353076, 1.163127616524], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.5, 0.394515, 0.75], "xyz": [2.0473469999999994, 4.76052176655, 18.347019], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.322144, 0.403114, 0.8168890000000001], "xyz": [-0.8592470195000024, 4.864283921779999, 19.983304005188003], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.11232799999999998, 0.21846099999999996, 0.8038730000000002], "xyz": [-3.688029326860003, 2.6361186409699995, 19.664897606116003], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.17785600000000001, 0.09688600000000003, 0.1831109999999998], "xyz": [1.2745110195000013, 1.1691010782200004, 4.4793879948119955], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.40497649999999985, 0.27714950000000005, 0.044549999999999645], "xyz": [5.333149220388, 3.3442992721150007, 1.0898129285999913], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.40497649999999985, 0.7228505, 0.5445499999999998], "xyz": [2.0689832203879983, 8.722470727885, 13.321158928599994], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.14278999999999997, 0.36832, 0.2540109999999999], "xyz": [0.32468400602800007, 4.4444327264, 6.213792857611997], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.3671845, 0.8865615, 0.401197], "xyz": [2.48001443752, 10.697933711355, 9.814358642324], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.37143799999999993, 0.43941699999999995, 0.6016449999999998], "xyz": [1.2304925159559996, 5.302343873089999, 14.717856328339995], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.633642, 0.827601, 0.4992059999999999], "xyz": [5.5405256088720005, 9.986470918770001, 12.211922622551999], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.610065, 0.99428, 0.868789], "xyz": [2.8003467575319982, 11.9977480756, 21.252917719988], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.887672, 0.781539, 0.19612699999999983], "xyz": [11.04688932686, 9.43065135903, 4.797794393883996], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.633642, 0.17239899999999997, 0.9992059999999999], "xyz": [2.2763596088719993, 2.0802990812299997, 24.443268622551997], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.882835, 0.0484119999999999, 0.952453], "xyz": [6.042169750923999, 0.5841764692399988, 23.299564383476], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.17785600000000001, 0.903114, 0.6831109999999999], "xyz": [-1.9896549805000001, 10.89766892178, 16.710733994812], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.889935, 0.50572, 0.13121099999999997], "xyz": [11.502109242468, 6.102406924399999, 3.2097742800119993], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.5, 0.605485, 0.25], "xyz": [5.311513, 7.306248233450001, 6.115673], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.37143799999999993, 0.560583, 0.10164499999999976], "xyz": [4.494658515956, 6.764426126910001, 2.4865103283399943], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.8761535, 0.6660805000000001, 0.34853499999999993], "xyz": [9.891959682352, 8.037440194985, 8.526104356219998], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.11716499999999996, 0.0484119999999999, 0.547547], "xyz": [-1.9474757509240015, 0.5841764692399988, 13.394473616524001], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.35721, 0.13168000000000002, 0.7459890000000001], "xyz": [0.0905799939719989, 1.5889522736000001, 18.248899142388005], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.866358, 0.672399, 0.5007940000000001], "xyz": [8.761930391127999, 8.11368408123, 12.250769377448002], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.14278999999999997, 0.63168, 0.7540109999999999], "xyz": [-2.9394819939720005, 7.6223372736, 18.445138857611997], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.6238465, 0.8339194999999999, 0.6514650000000001], "xyz": [4.410496317647998, 10.062714805014998, 15.936587643780003], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.37615350000000003, 0.8339194999999999, 0.8485349999999999], "xyz": [-0.31580231764800004, 10.062714805014998, 20.757450356219998], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.13281549999999998, 0.3865615, 0.09880299999999997], "xyz": [1.1994155624799998, 4.664548711355, 2.4169873576759993], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.12856200000000007, 0.060583000000000053, 0.39835500000000024], "xyz": [-0.8152285159560013, 0.7310411269100007, 9.744835671660006], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.12384649999999997, 0.6660805000000001, 0.15146500000000007], "xyz": [0.731066317647999, 8.037440194985, 3.7052416437800018], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.3671845, 0.1134385, 0.901197], "xyz": [-0.7841515624800008, 1.368836288645, 22.045704642324], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.866358, 0.32760100000000003, 0.0007940000000000724], "xyz": [12.026096391128, 3.9530859187700003, 0.019423377448001773], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.13281549999999998, 0.6134385, 0.598803], "xyz": [-2.064750437520001, 7.402221288645, 14.648333357676], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.11232799999999998, 0.781539, 0.30387300000000017], "xyz": [-0.4238633268600016, 9.43065135903, 7.433551606116004], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.11006500000000008, 0.50572, 0.36878900000000003], "xyz": [-0.8790832424679997, 6.102406924399999, 9.021571719988001], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.3899349999999999, 0.99428, 0.631211], "xyz": [1.2943472424679978, 11.9977480756, 15.441120280011999], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.322144, 0.596886, 0.3168890000000001], "xyz": [2.404918980499999, 7.202486078220001, 7.751958005188002], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.5950235000000001, 0.7228505, 0.9554500000000002], "xyz": [2.025710779612, 8.722470727885, 23.372879071400007], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.35721, 0.86832, 0.24598900000000012], "xyz": [3.3547459939719992, 10.4778177264, 6.017553142388003], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.12856200000000007, 0.939417, 0.8983550000000002], "xyz": [-4.079394515956002, 11.33572887309, 21.976181671660008], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.38283500000000004, 0.4515880000000001, 0.452453], "xyz": [2.3627397509240002, 5.449208530760001, 11.068218383476], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.387672, 0.718461, 0.6961269999999998], "xyz": [0.8391273268600008, 8.66950364097, 17.029140393883996], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.09502350000000015, 0.7771495, 0.45545000000000024], "xyz": [-1.653719220388, 9.377684272115001, 11.141533071400007], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.617165, 0.4515880000000001, 0.047547000000000006], "xyz": [8.260286249076, 5.449208530760001, 1.163127616524], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.0, 0.894515, 0.75], "xyz": [-4.896249000000001, 10.79390676655, 18.347019], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.822144, 0.903114, 0.8168890000000001], "xyz": [6.084348980499998, 10.89766892178, 19.983304005188003], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.612328, 0.718461, 0.8038730000000002], "xyz": [3.255566673139997, 8.66950364097, 19.664897606116003], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.677856, 0.596886, 0.1831109999999998], "xyz": [8.218107019500001, 7.202486078220001, 4.4793879948119955], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.9049764999999999, 0.7771495, 0.044549999999999645], "xyz": [12.276745220388001, 9.377684272115001, 1.0898129285999913], "properties": {}, "label": "S"}]} | false | 15 | monoclinic | -4.415586 | -4.693559 | -0.657997 | 0.006178 | false | null | AVAILABLE | AVAILABLE | 1.4465 | 5.8827 | 4.4362 | 4.448652 | true | false | None | null | AVAILABLE | false | NM | 0.010164 | 0.000005 | 0.005082 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"S2-",
"Pb2+",
"Sb3+"
] | false | 14,218 |
mp-1042757 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.057913, 0.0, 0.0], [0.0, 9.016611, 0.0], [-2.6077630000000003, 0.0, 9.04645]], "pbc": [true, true, true], "a": 7.057913, "b": 9.016611, "c": 9.414812025031036, "alpha": 90.0, "beta": 106.08035037430041, "gamma": 90.0, "volume": 575.7021102164545}, "properties": {}, "sites": [{"species": [{"element": "Cr", "occu": 1}], "abc": [0.804652, 0.923123, 0.7122399999999999], "xyz": [3.821810692156, 8.323440996153, 6.443243547999999], "properties": {}, "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1}], "abc": [0.19534799999999997, 0.4231229999999999, 0.7877600000000001], "xyz": [-0.6755421921560008, 3.815135496152999, 7.126431452000001], "properties": {}, "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1}], "abc": [0.19534799999999997, 0.07687699999999997, 0.2877600000000001], "xyz": [0.6283393078439994, 0.6931700038469997, 2.603206452000001], "properties": {}, "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1}], "abc": [0.804652, 0.576877, 0.21223999999999998], "xyz": [5.125692192156, 5.201475503846999, 1.9200185479999998], "properties": {}, "label": "Cr"}, {"species": [{"element": "As", "occu": 1}], "abc": [0.41491999999999996, 0.749683, 0.7644239999999999], "xyz": [0.9350326384479999, 6.759599984313, 6.915323494799999], "properties": {}, "label": "As"}, {"species": [{"element": "As", "occu": 1}], "abc": [0.58508, 0.2496830000000001, 0.7355760000000001], "xyz": [2.2112358615519994, 2.2512944843130005, 6.654351505200001], "properties": {}, "label": "As"}, {"species": [{"element": "As", "occu": 1}], "abc": [0.58508, 0.250317, 0.23557600000000012], "xyz": [3.5151173615519995, 2.257011015687, 2.131126505200001], "properties": {}, "label": "As"}, {"species": [{"element": "As", "occu": 1}], "abc": [0.41491999999999996, 0.750317, 0.264424], "xyz": [2.2389141384479996, 6.765316515686999, 2.3920984948], "properties": {}, "label": "As"}, {"species": [{"element": "As", "occu": 1}], "abc": [0.025364000000000053, 0.700424, 0.9616459999999999], "xyz": [-2.3287279525659996, 6.315450743064, 8.699482456699998], "properties": {}, "label": "As"}, {"species": [{"element": "As", "occu": 1}], "abc": [0.974636, 0.20042399999999994, 0.5383540000000001], "xyz": [5.474996452566, 1.8071452430639994, 4.870192543300001], "properties": {}, "label": "As"}, {"species": [{"element": "As", "occu": 1}], "abc": [0.974636, 0.29957599999999995, 0.03835400000000011], "xyz": [6.778877952566, 2.7011602569359994, 0.346967543300001], "properties": {}, "label": "As"}, {"species": [{"element": "As", "occu": 1}], "abc": [0.025364000000000053, 0.799576, 0.461646], "xyz": [-1.0248464525659997, 7.209465756935999, 4.1762574567], "properties": {}, "label": "As"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.83662, 0.67535, 0.046124999999999985], "xyz": [5.784508105685001, 6.08936823885, 0.41726750624999986], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.16337999999999997, 0.1753499999999999, 0.45387500000000003], "xyz": [-0.030476605685000324, 1.581062738849999, 4.10595749375], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.16337999999999997, 0.32465, 0.953875], "xyz": [-1.3343581056850005, 2.9272427611499996, 8.629182493750001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.83662, 0.82465, 0.546125], "xyz": [4.480626605685, 7.435548261149999, 4.94049250625], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.37789300000000003, 0.553651, 0.7584999999999998], "xyz": [0.6891476818090005, 4.992055696761, 6.861732324999998], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.622107, 0.05365099999999989, 0.7415000000000002], "xyz": [2.457120818190999, 0.483750196760999, 6.707942675000002], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.622107, 0.446349, 0.24150000000000016], "xyz": [3.7610023181909993, 4.024555303239, 2.1847176750000012], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.37789300000000003, 0.946349, 0.25849999999999973], "xyz": [1.9930291818090011, 8.532860803239, 2.3385073249999975], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.376158, 0.834973, 0.9072259999999999], "xyz": [0.2890600428160002, 7.528626736502999, 8.207174647699999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.623842, 0.33497299999999997, 0.5927740000000001], "xyz": [2.8572084571839995, 3.0203212365029994, 5.362500352300001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.623842, 0.16502700000000003, 0.09277400000000013], "xyz": [4.161089957183999, 1.4879842634970002, 0.8392753523000013], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.376158, 0.665027, 0.40722599999999987], "xyz": [1.5929415428160003, 5.996289763497, 3.6839496476999987], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.243537, 0.827802, 0.599436], "xyz": [0.15567593661299983, 7.463968619021999, 5.4227678022], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.756463, 0.32780200000000015, 0.900564], "xyz": [2.9905925633869996, 2.955663119022001, 8.146907197800001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.756463, 0.17219799999999996, 0.40056400000000003], "xyz": [4.294474063387, 1.5526423809779994, 3.6236821978000004], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.243537, 0.672198, 0.09943599999999986], "xyz": [1.4595574366130004, 6.0609478809779995, 0.8995428021999987], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.01926899999999998, 0.916941, 0.3200109999999999], "xyz": [-0.6985139197959999, 8.267700306951, 2.894963510949999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.980731, 0.416941, 0.17998900000000012], "xyz": [6.4525454197959995, 3.7593948069509997, 1.6282614890500011], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.980731, 0.083059, 0.6799890000000002], "xyz": [5.148663919795999, 0.7489106930489999, 6.151486489050002], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.01926899999999998, 0.583059, 0.8200109999999998], "xyz": [-2.002395419796, 5.257216193049, 7.4181885109499985], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.638485, 0.743546, 0.22579699999999994], "xyz": [3.9175465196939996, 6.704265042606, 2.0426612706499996], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.36151500000000003, 0.24354600000000004, 0.2742030000000001], "xyz": [1.836484980306, 2.1959595426060003, 2.480563729350001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.36151500000000003, 0.25645399999999996, 0.7742030000000001], "xyz": [0.5326034803059998, 2.3123459573939993, 7.003788729350001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.638485, 0.756454, 0.7257969999999999], "xyz": [2.6136650196939994, 6.820651457393999, 6.565886270649999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.985879, 0.619818, 0.3883439999999999], "xyz": [5.945539096055, 5.588657796798, 3.513134578799999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.01412100000000005, 0.11981799999999998, 0.11165600000000009], "xyz": [-0.19150759605499995, 1.0803522967979997, 1.0100904212000008], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.01412100000000005, 0.380182, 0.6116560000000001], "xyz": [-1.495389096055, 3.4279532032019997, 5.533315421200001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.985879, 0.880182, 0.8883439999999999], "xyz": [4.6416575960549995, 7.936258703201999, 8.036359578799999], "properties": {}, "label": "O"}]} | false | 14 | monoclinic | -6.275558 | -6.956358 | -1.590444 | 0.131887 | false | null | AVAILABLE | AVAILABLE | 0 | null | null | 1.025463 | false | true | None | AVAILABLE | AVAILABLE | true | FM | 7.999783 | 0.013896 | 1.999946 | 4 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"As5+",
"O2-",
"Cr4+"
] | true | 15,803 |
mp-2715319 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[9.0157530506494, 0.0, 0.0], [4.49685121277306, 7.825121831931507, 0.0], [0.17756400346764073, 0.06738298477268118, 22.151299800720015]], "pbc": [true, true, true], "a": 9.0157530506494, "b": 9.02519819806688, "c": 22.15211394660435, "alpha": 89.62005698499918, "beta": 89.54073110293486, "gamma": 60.11537333277554, "volume": 1562.760157635624}, "properties": {}, "sites": [{"species": [{"element": "Na", "occu": 1}], "abc": [0.99616669, 0.99657855, 0.50138632], "xyz": [13.55168649777704, 7.832133475605435, 11.106358690299743], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.0014158500000002183, 0.98501812, 0.0034265999999999993], "xyz": [4.442853322296486, 7.708117690195751, 0.07590364389714718], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.32292560000000003, 0.3324279400000001, 0.8298578399999998], "xyz": [4.553649328860847, 2.657207429034228, 18.38242980581794], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.33470876000000005, 0.3199768500000001, 0.3409940499999999], "xyz": [4.517088078707528, 2.5268350315263985, 7.553461431811708], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.6546466900000001, 0.6687102400000002, 0.16783172999999996], "xyz": [8.939024220090497, 5.244048101167122, 3.7176909673034944], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.6645183100000001, 0.6632788200000002, 0.6614212599999999], "xyz": [9.09124375362278, 5.234806113730677, 14.65134062482998], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.99902147, 0.36915914000000016, 0.2522827399999999], "xyz": [10.711780925552192, 2.905714809898891, 5.588390608287097], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.6260789900000001, 0.0017688000000003479, 0.2534858699999999], "xyz": [5.697537560364828, 0.030921710014623006, 5.6150415016163375], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.36397285, 0.005994140000000314, 0.74494242], "xyz": [3.4407190469176623, 0.09710131952104065, 16.501442879693887], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.005702720000000161, 0.6311370200000002, 0.74973458], "xyz": [3.0226694626129067, 4.989243427929886, 16.607595452546903], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.3341428300000001, 0.7063065100000002, 0.58001778], "xyz": [6.291694804107346, 5.566017820673975, 12.848147734528066], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.96338711, 0.33222426000000016, 0.5856156599999999], "xyz": [10.283607603515385, 2.6391558411237144, 12.972148052656516], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.6923966400000001, 0.33170474000000016, 0.08726346999999997], "xyz": [7.749598832780647, 2.601510075799387, 1.9329992856211362], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.33374409000000005, 0.9671062, 0.08923351999999997], "xyz": [7.373731646958763, 7.573736660335691, 1.9766384537935449], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.6695050300000001, 0.022847290000000298, 0.9183538899999999], "xyz": [6.301899473701178, 0.24066425396527524, 20.34273234054745], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.29874357000000007, 0.6724231900000002, 0.9203012299999999], "xyz": [5.880597660832617, 5.323806028133398, 20.38586845270138], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.037898190000000165, 0.6659507200000002, 0.4167639199999999], "xyz": [3.4103642951217528, 5.23922831493767, 9.23186253804329], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.6661590100000001, 0.2982870300000001, 0.42283096999999986], "xyz": [7.422357079058365, 2.3626239634479376, 9.366255581499248], "properties": {}, "label": "Na"}, {"species": [{"element": "Hf", "occu": 1}], "abc": [0.005062650000000168, 0.0023960600000003662, 0.8515299999999999], "xyz": [0.20761940337155046, 0.07612809444010186, 18.862496319307112], "properties": {}, "label": "Hf"}, {"species": [{"element": "Hf", "occu": 1}], "abc": [0.33695048000000005, 0.33545497000000013, 0.19140408999999994], "xyz": [4.580339883153512, 2.6378733882588286, 4.239849380673994], "properties": {}, "label": "Hf"}, {"species": [{"element": "Hf", "occu": 1}], "abc": [0.32699482, 0.3385997500000001, 0.9798976799999999], "xyz": [4.64473179744316, 2.715612726461776, 21.70600728371], "properties": {}, "label": "Hf"}, {"species": [{"element": "Hf", "occu": 1}], "abc": [0.6700069600000002, 0.6705359000000002, 0.021247299999999993], "xyz": [9.059690224350085, 5.248456816676204, 0.47065531225583823], "properties": {}, "label": "Hf"}, {"species": [{"element": "Hf", "occu": 1}], "abc": [0.6590212000000001, 0.6710906000000002, 0.3140906799999999], "xyz": [9.015138171425903, 5.272530072771697, 6.957516817292012], "properties": {}, "label": "Hf"}, {"species": [{"element": "Hf", "occu": 1}], "abc": [0.6705419700000002, 0.6608459100000001, 0.8083663299999999], "xyz": [9.16070330527882, 5.225669893988783, 17.906364924637767], "properties": {}, "label": "Hf"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.99773155, 0.011782910000000313, 0.35772590999999987], "xyz": [9.111806503488857, 0.11630734583101003, 7.924093878895383], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.9929935, 0.004755710000000302, 0.64387717], "xyz": [9.088299305227737, 0.08060037568892439, 14.262716227509166], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.0036823500000001674, 0.99211391, 0.14798983999999996], "xyz": [4.520865466101519, 7.7733842140391625, 3.2781673133005858], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.32863266000000013, 0.3470965400000001, 0.68411038], "xyz": [4.6451857816729305, 2.7621701122602618, 15.153934124164493], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.3392832200000001, 0.32647844000000015, 0.48183094999999987], "xyz": [4.612574527084027, 2.5872007760657985, 10.673181826715732], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.6794526000000001, 0.6627300500000002, 0.5197752799999998], "xyz": [9.198268659925631, 5.220967392709516, 11.513698056283186], "properties": {}, "label": "Ti"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.7143440500000001, 0.2868320500000001, 0.2518041399999999], "xyz": [7.7749019510935575, 2.2614630510839886, 5.5777889962024725], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.2854479500000001, 0.99582445, 0.2500344999999999], "xyz": [7.095999738530713, 7.809295715372331, 5.538589170023126], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.2911604, 0.7080426400000002, 0.7448468], "xyz": [5.941250648685401, 5.590709920784802, 16.49932477240694], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.002558670000000207, 0.29260744000000016, 0.7419252099999999], "xyz": [1.4706196688496982, 2.339682002057488, 16.434607756422153], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.042377220000000215, 0.6276015800000002, 0.5811431399999999], "xyz": [3.307483579180488, 4.950217984766079, 12.873075921271802], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.6256023600000001, 0.3306541500000001, 0.5805552499999999], "xyz": [7.230264615523568, 2.626528553554206, 12.860053393631954], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.6333113200000001, 0.03848301000000032, 0.08565890999999998], "xyz": [5.898040774482733, 0.30690619473761543, 1.897456196012893], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.32629799000000004, 0.6331081100000002, 0.08228229999999997], "xyz": [5.803425445635754, 4.959692520501857, 1.822659895592784], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.3732523500000001, 0.96248133, 0.9149629699999999], "xyz": [7.855750837234329, 7.593186604084551, 20.26761905502719], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.96402832, 0.6626504800000002, 0.9106734899999999], "xyz": [11.832984712321315, 5.246684635897449, 20.172601497558], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.96522296, 0.3730242400000001, 0.4175588299999999], "xyz": [10.453789769752657, 2.947096484547248, 9.24947082776788], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.6627518800000001, 0.96149671, 0.4159502799999999], "xyz": [10.37277272733472, 7.55185686813475, 9.213839354473432], "properties": {}, "label": "Si"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.0013744200000002094, 0.7154243100000002, 0.2550577799999999], "xyz": [3.2748371879110745, 5.61546894178143, 5.649861351286087], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.7039037100000001, 0.010648300000000388, 0.74824178], "xyz": [6.526966647583459, 0.13374300927098315, 16.574527992204388], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.3396711600000001, 0.04036178000000035, 0.5847926499999999], "xyz": [3.3477303404627525, 0.355240920083745, 12.953917311407528], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.0392286500000002, 0.33107638000000006, 0.08883628999999997], "xyz": [1.8582511691394863, 2.5966990635511835, 1.9678392929737047], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.6700179700000001, 0.37348924000000006, 0.9188643799999999], "xyz": [7.883399336825719, 2.984514630441206, 20.35404035758272], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.37262340000000005, 0.6689413400000002, 0.42229151999999986], "xyz": [6.442594004268024, 5.26300274697731, 9.354306062821749], "properties": {}, "label": "P"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0102311300000002, 0.79710535, 0.31458947999999987], "xyz": [3.7325652688820905, 6.258644454774891, 6.96856588563261], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8082776700000001, 0.17165837000000006, 0.3129190899999999], "xyz": [8.114717184773287, 1.3643330809973282, 6.931564575958486], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.1653509000000002, 0.0039084600000003356, 0.30797956999999987], "xyz": [1.5630247296291444, 0.05133675835084053, 6.822147787566833], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.17610735000000022, 0.7909228700000002, 0.8061159399999999], "xyz": [5.287540018739214, 6.2433863155209615, 17.856515861079224], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7834859500000001, 0.02280715000000033, 0.8083699099999999], "xyz": [7.309813601493218, 0.23293910472536292, 17.906444226291054], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.022187160000000206, 0.17222369000000026, 0.7997989399999998], "xyz": [1.1165137664555762, 1.4015641963900325, 17.716586100238075], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.98738224, 0.19582344000000007, 0.68148759], "xyz": [9.903590980884344, 1.5782629434476714, 15.095835916560164], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.18578764000000025, 0.8313807400000002, 0.6872657299999999], "xyz": [5.53564462551303, 6.551965595440748, 15.223829227990693], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.82560374, 0.99286979, 0.6949706999999999], "xyz": [12.031628936604497, 7.8161562700898095, 15.394504328416248], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.82952268, 0.1871006700000002, 0.19214348999999994], "xyz": [8.354253274917664, 1.4770327394468536, 4.256228051746647], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.19356821000000013, 0.98681917, 0.18773476999999994], "xyz": [6.216077098569726, 7.734630360483742, 4.158569173289217], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.99182319, 0.8267234000000001, 0.19991432999999995], "xyz": [12.695182663650538, 6.482682150562876, 4.428362258290074], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.35177617000000005, 0.12169160000000034, 0.64413508], "xyz": [3.833131300446307, 0.9956553402098686, 14.26842926924077], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.1303962900000002, 0.5035800500000003, 0.6409508699999998], "xyz": [3.553955110434952, 3.983764426093409, 14.197894878902316], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.49355514, 0.35128555000000006, 0.63599496], "xyz": [6.1423799219486845, 2.7917074652522498, 14.088115030706934], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5098952800000002, 0.12887335000000022, 0.14504887999999994], "xyz": [5.202369666244657, 1.0182234911114865, 3.2130212266386597], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.1176854300000002, 0.34708532000000014, 0.14847235999999994], "xyz": [2.648177163363103, 2.7259894258479784, 3.288855758480429], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.34690813, 0.5036111700000003, 0.13748803999999995], "xyz": [5.416715458734458, 3.9500831156773177, 3.0455387930533844], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.31167633000000006, 0.5492671900000003, 0.01898845999999999], "xyz": [5.283341319477947, 4.29936217914371, 0.42061907021397976], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5381534600000002, 0.1586147600000002, 0.026347089999999993], "xyz": [5.569803969362362, 1.2429551669068521, 0.5836222894665521], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.1562365200000002, 0.31859309000000013, 0.035103109999999986], "xyz": [2.8474886537062303, 2.495395096388124, 0.7775795135476524], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.16788444000000013, 0.5271393700000003, 0.52352162], "xyz": [3.977030562120561, 4.160206242006252, 11.596684356778619], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5344100800000002, 0.31489779000000007, 0.5188849999999999], "xyz": [6.326293115858155, 2.4990775914097565, 11.493977197096603], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3222027100000001, 0.1621677800000002, 0.53128963], "xyz": [3.7284823574793617, 1.3047825167620406, 11.76875587514361], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6835334700000001, 0.45161494, 0.9786547799999998], "xyz": [8.367188018768447, 3.5998866067588895, 21.678475433187685], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.46585361999999997, 0.8444924100000001, 0.9749049199999998], "xyz": [8.17068593435271, 6.673947997770626, 21.595411160116956], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8419630200000001, 0.6744288200000002, 0.9672411399999999], "xyz": [10.795483932382092, 5.342663278473936, 21.4256484717302], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8342385500000001, 0.46709902999999997, 0.4756509699999999], "xyz": [9.70622208215892, 3.6871575993956505, 10.53628723697328], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.45698271, 0.6822135700000003, 0.4805605999999999], "xyz": [7.273186445446082, 5.370785908239086, 10.645041923013888], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6822756100000001, 0.8242817000000001, 0.4698017699999999], "xyz": [9.941320457670205, 6.481761371845706, 10.406719854178908], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6412470700000001, 0.88195776, 0.3528610499999999], "xyz": [9.810013470948897, 6.925203753376431, 7.8163309065468525], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8749150200000001, 0.49154620000000016, 0.3578551199999999], "xyz": [10.161970073996564, 3.8705222471247582, 7.926956048342635], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.49052509, 0.6493362500000002, 0.3675246699999999], "xyz": [7.407680731675906, 5.105900175381731, 8.141149149330687], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.48839986999999996, 0.8656206500000001, 0.8549452599999999], "xyz": [8.447667390754457, 6.831195809921798, 18.93814876746452], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.87724786, 0.6502438600000002, 0.8477683599999999], "xyz": [10.98363310442469, 5.145362587458057, 18.77917110392473], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6560978500000001, 0.48968275000000006, 0.8647844299999999], "xyz": [8.270801246400842, 3.8900989338236003, 19.15609917192477], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.84098195, 0.97118835, 0.4166384499999999], "xyz": [12.0233550819627, 7.627741502834601, 9.229083214457294], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.975495, 0.1856004200000001, 0.4133795499999999], "xyz": [9.702840823761079, 1.4802006464806456, 9.156894343536727], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.19040854000000018, 0.8251131300000001, 0.4164170299999999], "xyz": [5.50102802964908, 6.4846701897679155, 9.224178473655419], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.18578886000000017, 0.97670177, 0.9121526899999999], "xyz": [6.2290745036739485, 7.704273914533776, 20.205367700223224], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.97169767, 0.8409558200000001, 0.9132444899999999], "xyz": [12.70439877945614, 6.642118886335268, 20.229552489345647], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8231672400000001, 0.19137888000000025, 0.9127563299999999], "xyz": [8.44414757199703, 1.5590672979441604, 20.218739110834928], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.17379949000000017, 0.025620290000000323, 0.5821179499999999], "xyz": [1.7855071080192864, 0.23970673558017336, 12.89466922983054], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.027635420000000188, 0.8146335500000002, 0.58622791], "xyz": [4.016532964098171, 6.414108563461719, 12.98571018595951], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.81887055, 0.16480851000000019, 0.5860154999999999], "xyz": [8.227909265592364, 1.3291341432021586, 12.981005028368838], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.82026416, 0.025392040000000282, 0.09068426999999997], "xyz": [7.525585590759891, 0.204806383345812, 2.0087744519794395], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.027327240000000197, 0.1655133400000003, 0.08660736999999998], "xyz": [1.0060428624519544, 1.3009979134038165, 1.918465817821884], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.16235399000000017, 0.8262403800000001, 0.08908092999999997], "xyz": [5.1950411020360985, 6.471434174911112, 1.973258386956953], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.17739680000000013, 0.3077537400000001, 0.74220673], "xyz": [3.1150777181093146, 2.458222614518345, 16.440843790342054], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.30852508, 0.5181918700000003, 0.7397725199999999], "xyz": [5.243174640577037, 4.104762595516824, 16.386922874854143], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5221345000000002, 0.16268044000000026, 0.7428104299999999], "xyz": [5.570881838901076, 1.3230470465659045, 16.454216530031747], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5258289200000003, 0.30128408000000007, 0.2507419299999999], "xyz": [6.140096111074901, 2.374480371672462, 5.554259664041149], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.2962548300000001, 0.17290769000000017, 0.2526846599999999], "xyz": [3.493368242660869, 1.3700503865249165, 5.597293658703002], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.15485565000000023, 0.5308995200000004, 0.25070000999999986], "xyz": [3.8280317467154124, 4.1712463394703025, 5.553331081553503], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5032307700000003, 0.3620912500000001, 0.9176660699999999], "xyz": [6.3282192877407795, 2.895243224347586, 20.327496233518517], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.36539100000000013, 0.14657948000000032, 0.9194196299999999], "xyz": [4.116676965705019, 1.2089555279891644, 20.36633986679707], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.1580303700000002, 0.5009685700000004, 0.9155061699999999], "xyz": [3.840104852732969, 3.981829632530916, 20.279651641078942], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.15095557000000026, 0.35957629000000013, 0.4248711299999999], "xyz": [3.05338103531158, 2.842357362007078, 9.411447777300685], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.35865705000000003, 0.5032520600000003, 0.4204157199999999], "xyz": [5.571263727379887, 3.966337547729463, 9.312754654655558], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.49888442, 0.15432805000000027, 0.4235911999999999], "xyz": [5.2670235596495205, 1.236178632713861, 9.38309566414675], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5026935500000003, 0.6448243600000002, 0.08318228999999998], "xyz": [7.446610292675898, 5.05143424817769, 1.842595843900434], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6478155300000001, 0.85132037, 0.08116379999999997], "xyz": [9.683217648413116, 6.667154672354502, 1.7978836667656783], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8561404900000001, 0.48513808999999997, 0.08295149999999997], "xyz": [9.915074243314525, 3.801854179221923, 1.8374835454194256], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.85435911, 0.6393265400000002, 0.57539307], "xyz": [10.679816176166346, 5.041579768361349, 12.745704396826676], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6400051200000001, 0.5057720500000003, 0.5800325199999999], "xyz": [8.147502665893079, 3.996812232898576, 12.848474244687127], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.4948965900000001, 0.8581234900000001, 0.5783228099999999], "xyz": [8.423408411204292, 6.753889973192183, 12.810601945904835], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.83503255, 0.7016375400000002, 0.2518395699999999], "xyz": [10.728324525010922, 5.507368934267187, 5.578573816754412], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7025658900000001, 0.47314462999999995, 0.2541411899999999], "xyz": [8.506947896424702, 3.719539165810036, 5.629557691401745], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.48021031999999997, 0.8338289500000001, 0.2519380199999999], "xyz": [8.123797506003022, 6.541789456506845, 5.580754612219792], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.4757542, 0.6997942000000001, 0.7477252499999999], "xyz": [7.568921865854661, 5.526358831413944, 16.563086181318322], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6937479600000002, 0.84192456, 0.7471198899999999], "xyz": [10.173331364189927, 6.638505423466566, 16.54967667047096], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8367929300000001, 0.48530980999999995, 0.7453439999999999], "xyz": [9.859030683679098, 3.847831892883941, 16.510338398667855], "properties": {}, "label": "O"}]} | false | 1 | triclinic | -7.574797 | -7.986997 | -3.108441 | 0.020128 | false | null | AVAILABLE | null | 2.7791 | 4.1626 | 1.3835 | 1.625381 | true | false | None | null | null | false | NM | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Hf4+",
"Na+",
"O2-",
"P5+",
"Si4+",
"Ti4+"
] | true | 7,354 |
mp-1174606 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.917057836735585, 0.0, 0.0], [-1.6045180264335237, 6.368023810773155, 0.0], [-1.2684752031320063, -3.6486806021499847, 6.642967733864108]], "pbc": [true, true, true], "a": 5.917057836735585, "b": 6.567054541552398, "c": 7.684459629058247, "alpha": 114.84034517098794, "beta": 99.50131191164184, "gamma": 104.14214861857506, "volume": 250.30679299722402}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.7933209999999998, 0.2908689999999999, 0.8656659999999999], "xyz": [3.1293458310717464, -1.3062780243249923, 5.750591306303206], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.07665699999999996, 0.569793, 0.7174469999999998], "xyz": [-1.3707229663064457, 1.0107204392411688, 4.765977271757602], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.3527529999999999, 0.8651019999999999, 0.5750349999999999], "xyz": [-0.030229489054719894, 3.410871084690162, 3.819938950842546], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.6453619999999999, 0.14235899999999999, 0.43096299999999993], "xyz": [3.043560818938921, -0.6659008366665081, 2.862873303489277], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.9279279999999998, 0.4334599999999999, 0.28719199999999995], "xyz": [4.430813330050614, 1.7124117215250731, 1.9078071894239006], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.2157849999999999, 0.7024719999999999, 0.134811], "xyz": [-0.02132107237425146, 3.9814761417449978, 0.8955451231699542], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.4920209999999998, 0.9988639999999999, 0.9907409999999999], "xyz": [0.05189102870677598, 2.7458922672694386, 6.581460495616259], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.28483899999999984, 0.2845099999999999, 0.8551799999999999], "xyz": [0.14413278924289563, -1.308512222943554, 5.680933146645907], "properties": {}, "label": "Li"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.00226999999999999, 0.0025109999999999993, 0.9989169999999999], "xyz": [-1.2576986679619993, -3.6287389732690043, 6.635773399808333], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.14486599999999997, 0.13943399999999992, 0.4303099999999999], "xyz": [0.08761856941907165, -0.682144717879816, 2.8585354455590637], "properties": {}, "label": "Mn"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.5588080000000001, 0.564755, 0.7190319999999999], "xyz": [1.4882654153536614, 0.972855176528086, 4.776506375615776], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.8616919999999999, 0.861439, 0.5787229999999999], "xyz": [2.982391222297326, 3.374088679410571, 3.844438215845037], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.43070399999999975, 0.43242299999999984, 0.27502999999999994], "xyz": [1.5058012448515028, 1.750183334316649, 1.8270154158446452], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.710174, 0.7099579999999999, 0.14004199999999997], "xyz": [2.885360418738153, 4.0100609197626, 0.9302944873857972], "properties": {}, "label": "Co"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.10786299999999999, 0.3352719999999999, 0.07487500000000004], "xyz": [0.005304560850881088, 1.8618251189995565, 0.49739220907307535], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.4076749999999998, 0.644689, 0.9226609999999998], "xyz": [0.20744883225079636, 0.7388996094832283, 6.1292072522947905], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.70423, 0.9374829999999998, 0.8020889999999999], "xyz": [1.6453312601843741, 3.04334749069717, 5.328251346687328], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9679099999999998, 0.192188, 0.6227579999999998], "xyz": [4.628857259738451, -1.048387274288848, 4.136961300005742], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.2544149999999998, 0.47660899999999995, 0.491372], "xyz": [0.11736733995924709, 1.2421979755891401, 3.2641683413242744], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.551996, 0.7784919999999997, 0.34714599999999995], "xyz": [1.5767417173459468, 3.6908307161824547, 2.3060796769399894], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8437679999999997, 0.05686800000000002, 0.21451099999999998], "xyz": [4.629276441360437, -0.42054534657674736, 1.4249896515589235], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.44249399999999983, 0.21117000000000005, 0.621744], "xyz": [1.4907696720704013, -0.9238096841821726, 4.130225330723605], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.73867, 0.522766, 0.508574], "xyz": [2.88685213369727, 1.4733622469048129, 3.3784406722822045], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.03931700000000001, 0.8078299999999998, 0.36374300000000004], "xyz": [-1.5249358101397055, 3.8170986467890353, 2.4163330124189324], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.2945659999999999, 0.07277499999999991, 0.20902299999999993], "xyz": [1.3610547669778927, -0.29922523267418016, 1.3885330446354769], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.610864, 0.3790439999999999, 0.08789300000000003], "xyz": [2.8948445965392957, 2.0930677331659306, 0.5838703630325182], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8802439999999998, 0.658743, 0.9381019999999999], "xyz": [2.9615305151440365, 0.772056538942036, 6.231781317073386], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.15880899999999995, 0.92812, 0.7964179999999998], "xyz": [-1.5597397170273268, 3.0044153514516942, 5.290579076668584], "properties": {}, "label": "O"}]} | false | 1 | triclinic | -5.836729 | -6.533372 | -1.838344 | 0.091359 | false | null | AVAILABLE | null | 1.0045 | 3.3842 | 2.3797 | 3.383863 | false | false | None | null | null | true | FM | 22.000509 | 0.087894 | 11.000254 | 11 | 20 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Co3+",
"O2-",
"Mn4+",
"Li+"
] | true | 5,868 |
mp-505131 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.71531, 0.0, 0.0], [0.0, 5.816408, 0.0], [0.0, 0.0, 9.012346]], "pbc": [true, true, true], "a": 5.71531, "b": 5.816408, "c": 9.012346, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 299.59358608688086}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.25, 0.25, 0.75], "xyz": [1.4288275, 1.454102, 6.759259500000001], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.75, 0.25, 0.75], "xyz": [4.2864825, 1.454102, 6.759259500000001], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.75, 0.75, 0.25], "xyz": [4.2864825, 4.362306, 2.2530865], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25, 0.75, 0.25], "xyz": [1.4288275, 4.362306, 2.2530865], "properties": {}, "label": "Li"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.5, 0.75, 0.8850899999999999], "xyz": [2.857655, 4.362306, 7.97673732114], "properties": {}, "label": "V"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.0, 0.75, 0.6149100000000001], "xyz": [0.0, 4.362306, 5.541781678860001], "properties": {}, "label": "V"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.0, 0.25, 0.38508999999999993], "xyz": [0.0, 1.454102, 3.47056432114], "properties": {}, "label": "V"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.5, 0.25, 0.11491000000000007], "xyz": [2.857655, 1.454102, 1.0356086788600007], "properties": {}, "label": "V"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 2.908204, 0.0], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.857655, 2.908204, 4.506173], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [2.857655, 0.0, 4.506173], "properties": {}, "label": "Cu"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.23472500000000007, 0.75, 0.999769], "xyz": [1.3415261397500002, 4.362306, 9.010264148074], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7347250000000001, 0.75, 0.500231], "xyz": [4.19918113975, 4.362306, 4.508254851926], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.2652749999999999, 0.75, 0.500231], "xyz": [1.5161288602499996, 4.362306, 4.508254851926], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7652749999999999, 0.75, 0.999769], "xyz": [4.37378386025, 4.362306, 9.010264148074], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.5120979999999999, 0.775677], "xyz": [2.857655, 2.9785709039839996, 6.990669508242], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.9879020000000001, 0.724323], "xyz": [0.0, 5.746041096016, 6.527849491758001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.5120979999999999, 0.724323], "xyz": [0.0, 2.9785709039839996, 6.527849491758001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.9879020000000001, 0.775677], "xyz": [2.857655, 5.746041096016, 6.990669508242], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7347250000000001, 0.25, 0.49976900000000013], "xyz": [4.19918113975, 1.454102, 4.504091148074002], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.23472500000000007, 0.25, 0.0002309999999998702], "xyz": [1.3415261397500002, 1.454102, 0.0020818519259988306], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7652749999999999, 0.25, 0.0002309999999998702], "xyz": [4.37378386025, 1.454102, 0.0020818519259988306], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.2652749999999999, 0.25, 0.49976900000000013], "xyz": [1.5161288602499996, 1.454102, 4.504091148074002], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.012097999999999942, 0.27567699999999995], "xyz": [0.0, 0.07036690398399967, 2.4844965082419996], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.48790200000000006, 0.22432300000000005], "xyz": [2.857655, 2.8378370960160004, 2.021676491758001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.012097999999999942, 0.22432300000000005], "xyz": [2.857655, 0.07036690398399967, 2.021676491758001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.48790200000000006, 0.27567699999999995], "xyz": [0.0, 2.8378370960160004, 2.4844965082419996], "properties": {}, "label": "O"}]} | false | 74 | orthorhombic | -6.308925 | -6.944354 | -1.958484 | 0.042683 | false | null | AVAILABLE | AVAILABLE | 0 | 2.5446 | 2.6001 | 2.567876 | false | true | None | AVAILABLE | AVAILABLE | true | FM | 1.99505 | 0.013318 | 0.997525 | 2 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"V5+",
"O2-",
"Li+",
"Cu2+"
] | false | 12,563 |
mp-1177597 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[10.459856, 0.0, 0.0], [0.0, 6.089597, 0.0], [-0.005686000000000481, 0.0, 14.30035]], "pbc": [true, true, true], "a": 10.459856, "b": 6.089597, "c": 14.300351130412707, "alpha": 90.0, "beta": 90.02278152528737, "gamma": 90.0, "volume": 910.8794940755589}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.998898, 0.749481, 0.333006], "xyz": [10.446435766572, 4.564037249157, 4.7621023521], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.999594, 0.250907, 0.0005230000000001622], "xyz": [10.455606324685998, 1.527922514479, 0.00747908305000232], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.999594, 0.749093, 0.0005230000000001622], "xyz": [10.455606324685998, 4.561674485521, 0.00747908305000232], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.998736, 0.249913, 0.6664500000000001], "xyz": [10.442845307316, 1.5218694550610001, 9.5304682575], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.998736, 0.750087, 0.6664500000000001], "xyz": [10.442845307316, 4.567727544939, 9.5304682575], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.998898, 0.25051900000000005, 0.333006], "xyz": [10.446435766572, 1.5255597508430003, 4.7621023521], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.501204, 0.249794, 0.4995710000000001], "xyz": [5.239681105918, 1.521144793018, 7.144040149850001], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.501204, 0.750206, 0.4995710000000001], "xyz": [5.239681105918, 4.568452206982, 7.144040149850001], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.501118, 0.250259, 0.832976], "xyz": [5.236885817471999, 1.5239764556230002, 11.9118483416], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.501118, 0.749741, 0.832976], "xyz": [5.236885817471999, 4.565620544377, 11.9118483416], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.500856, 0.250617, 0.1670250000000001], "xyz": [5.237931932586, 1.526156531349, 2.388515958750001], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.500856, 0.749383, 0.1670250000000001], "xyz": [5.237931932586, 4.563440468651001, 2.388515958750001], "properties": {}, "label": "Li"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.218665, 0.0, 0.840109], "xyz": [2.2824275524659994, 0.0, 12.01385273815], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.21876, 0.0, 0.1744310000000001], "xyz": [2.287206283894, 0.0, 2.4944243508500015], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.28078, 0.5, 0.6732360000000002], "xyz": [2.9330903477839994, 3.0447985, 9.627510432600003], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.71995, 0.0, 0.99287], "xyz": [7.52492786838, 0.0, 14.1983885045], "properties": {}, "label": "Mn"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.218301, 0.0, 0.507333], "xyz": [2.2805123292179994, 0.0, 7.25503946655], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.281434, 0.5, 0.3410270000000001], "xyz": [2.941820033982, 3.0447985, 4.876805459450001], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.280438, 0.5, 0.00799800000000006], "xyz": [2.9332956203000005, 3.0447985, 0.11437419930000087], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.719938, 0.0, 0.6582060000000001], "xyz": [7.526705249611999, 0.0, 9.412576172100001], "properties": {}, "label": "Fe"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.722827, 0.0, 0.32617700000000005], "xyz": [7.558811690490001, 0.0, 4.664445261950001], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.778213, 0.5, 0.16039700000000012], "xyz": [8.139083899986002, 3.0447985, 2.2937332389500016], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.780962, 0.5, 0.49355700000000013], "xyz": [8.16594369637, 3.0447985, 7.058037844950002], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.781082, 0.5, 0.8273630000000001], "xyz": [8.165300858174001, 3.0447985, 11.83158047705], "properties": {}, "label": "Co"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.09245, 0.5, 0.19486400000000015], "xyz": [0.965905690496, 3.0447985, 2.7866234024000023], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.091898, 0.5, 0.8620430000000001], "xyz": [0.9563382701899996, 3.0447985, 12.327516615050001], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.092023, 0.5, 0.5262330000000002], "xyz": [0.9595551678499997, 3.0447985, 7.525316081550002], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.408063, 0.0, 0.6940050000000001], "xyz": [4.264334106498, 0.0, 9.92451440175], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.407678, 0.0, 0.36112500000000003], "xyz": [4.262199817618, 0.0, 5.16421389375], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.406825, 0.0, 0.027217000000000158], "xyz": [4.255176161338, 0.0, 0.3892126259500023], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.596488, 0.5, 0.6389820000000002], "xyz": [6.235545334076, 3.0447985, 9.137666243700002], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.594429, 0.5, 0.971493], "xyz": [6.212117833025999, 3.0447985, 13.89268992255], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.596092, 0.5, 0.30619200000000013], "xyz": [6.233295475039999, 3.0447985, 4.378652767200002], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.905126, 0.0, 0.14030600000000015], "xyz": [9.46668984194, 0.0, 2.006424907100002], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.904195, 0.0, 0.805045], "xyz": [9.45317201005, 0.0, 11.51242526575], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.903934, 0.0, 0.472117], "xyz": [9.452335016242, 0.0, 6.75143834095], "properties": {}, "label": "P"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.040972, 0.0, 0.762325], "xyz": [0.4242266400819997, 0.0, 10.90151431375], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.041645, 0.0, 0.4305690000000001], "xyz": [0.43315248778599985, 0.0, 6.157287399150001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.041583, 0.0, 0.09752000000000016], "xyz": [0.43439769332799993, 0.0, 1.3945701320000023], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.095118, 0.5, 0.41885700000000015], "xyz": [0.9925389621059998, 3.0447985, 5.989801699950002], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.096793, 0.5, 0.08752500000000007], "xyz": [1.0119431746579999, 3.0447985, 1.251638133750001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.095123, 0.5, 0.7545790000000001], "xyz": [0.9906823460939997, 3.0447985, 10.79074380265], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.16252, 0.298541, 0.907011], "xyz": [1.6947785325739995, 1.817994377977, 12.97057475385], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.16252, 0.701459, 0.907011], "xyz": [1.6947785325739995, 4.271602622023001, 12.97057475385], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.162722, 0.297071, 0.570443], "xyz": [1.6988051491339997, 1.809042670387, 8.15753455505], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.162722, 0.702929, 0.570443], "xyz": [1.6988051491339997, 4.280554329613, 8.15753455505], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.16312, 0.298678, 0.24046600000000007], "xyz": [1.7048444210439997, 1.818828652766, 3.438747963100001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.16312, 0.701322, 0.24046600000000007], "xyz": [1.7048444210439997, 4.270768347234, 3.438747963100001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.335795, 0.79744, 0.405215], "xyz": [3.5100632930300004, 4.85608823168, 5.79471632525], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.335795, 0.20255999999999996, 0.405215], "xyz": [3.5100632930300004, 1.23350876832, 5.79471632525], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.337747, 0.797945, 0.7388410000000001], "xyz": [3.528583934506, 4.859163478165001, 10.565684894350001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.337747, 0.20205499999999998, 0.7388410000000001], "xyz": [3.528583934506, 1.230433521835, 10.565684894350001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.335627, 0.796659, 0.07057000000000013], "xyz": [3.5102088286920003, 4.851332256423, 1.0091756995000019], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.335627, 0.203341, 0.07057000000000013], "xyz": [3.5102088286920003, 1.238264743577, 1.0091756995000019], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.403876, 0.0, 0.5863910000000001], "xyz": [4.22115058263, 0.0, 8.385596536850002], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.406211, 0.0, 0.9200710000000001], "xyz": [4.24367704191, 0.0, 13.157337324850001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.404897, 0.0, 0.25363199999999997], "xyz": [4.23372216328, 0.0, 3.6270263711999995], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.459409, 0.5, 0.5967730000000001], "xyz": [4.801958733826, 3.0447985, 8.534062770550001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.456459, 0.5, 0.9315], "xyz": [4.769198900904, 3.0447985, 13.320776025], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.458353, 0.5, 0.26490800000000003], "xyz": [4.792800110280001, 3.0447985, 3.7882771178000003], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.545382, 0.0, 0.7349370000000002], "xyz": [5.70043833321, 0.0, 10.509856327950002], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.543065, 0.0, 0.07050500000000015], "xyz": [5.679980807210001, 0.0, 1.0082461767500022], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.545209, 0.0, 0.40190800000000004], "xyz": [5.700522381016, 0.0, 5.747425067800001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.598261, 0.5, 0.7464130000000001], "xyz": [6.253479806098, 3.0447985, 10.673967144550002], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.598923, 0.5, 0.07939000000000007], "xyz": [6.264196923548, 3.0447985, 1.135304786500001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.598992, 0.5, 0.413768], "xyz": [6.263017380304, 3.0447985, 5.9170272188], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.664986, 0.299275, 0.9258930000000001], "xyz": [6.950393174417999, 1.8224641421750003, 13.240593962550001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.66753, 0.297991, 0.5942590000000001], "xyz": [6.978888719005999, 1.814645099627, 8.498111690650001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.666837, 0.296571, 0.2617010000000001], "xyz": [6.9735309635860006, 1.805997871887, 3.742415895350001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.666837, 0.7034290000000001, 0.2617010000000001], "xyz": [6.9735309635860006, 4.283599128113001, 3.742415895350001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.664986, 0.700725, 0.9258930000000001], "xyz": [6.950393174417999, 4.2671328578250005, 13.240593962550001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.66753, 0.702009, 0.5942590000000001], "xyz": [6.978888719005999, 4.274951900373, 8.498111690650001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.834964, 0.795428, 0.09696800000000017], "xyz": [8.733051845136, 4.843835962516001, 1.3866763388000023], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.834964, 0.20457199999999998, 0.09696800000000017], "xyz": [8.733051845136, 1.245761037484, 1.3866763388000023], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.833323, 0.795789, 0.7617720000000001], "xyz": [8.712107145896, 4.846034307033, 10.893606220200002], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.832571, 0.796671, 0.42781199999999997], "xyz": [8.706140230744, 4.851405331587, 6.1178613342], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.833323, 0.20421100000000003, 0.7617720000000001], "xyz": [8.712107145896, 1.2435626929670003, 10.893606220200002], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.832571, 0.20332899999999998, 0.42781199999999997], "xyz": [8.706140230744, 1.2381916684129999, 6.1178613342], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.902715, 0.0, 0.24802500000000016], "xyz": [9.44085863889, 0.0, 3.546844308750002], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.903047, 0.0, 0.5795310000000001], "xyz": [9.442446367966001, 0.0, 8.287496135850002], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.904973, 0.0, 0.912728], "xyz": [9.46069749248, 0.0, 13.0523298548], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.954162, 0.5, 0.2347180000000001], "xyz": [9.979062514124001, 3.0447985, 3.3565495513000014], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.953564, 0.5, 0.902312], "xyz": [9.969011580752, 3.0447985, 12.903377409199999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.954423, 0.5, 0.5677830000000001], "xyz": [9.97989872895, 3.0447985, 8.119495624050002], "properties": {}, "label": "O"}]} | false | 6 | monoclinic | -6.887447 | -7.544876 | -2.489361 | 0.013985 | false | null | AVAILABLE | null | 2.4486 | 5.1084 | 2.6598 | 5.108227 | true | false | None | null | null | true | FM | 47.99992 | 0.052696 | 11.99998 | 12 | 12 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Co2+",
"Fe2+",
"Li+",
"P5+",
"Mn2+",
"O2-"
] | true | 19,480 |
mp-1214404 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.344144708712236, 0.0, 0.0], [-0.660725327950348, 7.458975480161394, 0.0], [-0.23396691886722465, -1.664573174696299, 7.5005661971777995]], "pbc": [true, true, true], "a": 5.344144708712236, "b": 7.488182234203705, "c": 7.686614186447045, "alpha": 102.29964961828443, "beta": 91.74425143601373, "gamma": 95.0621188208955, "volume": 298.986402249161}, "properties": {}, "sites": [{"species": [{"element": "Ba", "occu": 1}], "abc": [0.3026205, 0.7211469999999996, 0.06518550000000001], "xyz": [1.1255164051576223, 5.27051175591278, 0.4889281578461335], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.6973795, 0.27885300000000035, 0.9348145], "xyz": [3.3239360567370406, 0.5238905495523141, 7.011638039331666], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.6814385, 0.12046199999999996, 0.40184649999999994], "xyz": [3.4680948721696696, 0.22962020004560524, 3.014076274354208], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.31856150000000005, 0.879538, 0.5981535], "xyz": [0.9813575897249935, 5.564782105419489, 4.486489922823591], "properties": {}, "label": "Ni"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.1913349999999999, 0.22976599999999986, 0.218225], "xyz": [0.8196522812698154, 1.350567479126662, 1.6368110583791253], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.8086650000000001, 0.7702340000000001, 0.781775], "xyz": [3.629800180624847, 4.443834826338433, 5.863755138798674], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.20629299999999995, 0.3024039999999999, 0.601803], "xyz": [0.7618516686458234, 1.2538788908509686, 4.513863239160191], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.793707, 0.6975960000000001, 0.398197], "xyz": [3.687600793248839, 4.5405234146141265, 2.9867029580176085], "properties": {}, "label": "P"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.20139749999999992, 0.34807249999999984, 0.079811], "xyz": [0.8276439334981625, 2.4634129931727893, 0.5986276887629574], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7986025000000001, 0.6519275000000002, 0.920189], "xyz": [3.621808528396501, 3.3309893122923055, 6.901938508414842], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9339059999999997, 0.11828849999999991, 0.21052149999999992], "xyz": [4.863517533669047, 0.5318825794882436, 1.5790304466791656], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.06609400000000032, 0.8817115000000001, 0.7894785000000001], "xyz": [-0.41406507177438334, 5.262519725976851, 5.921535750498634], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.06696199999999997, 0.7792639999999996, 0.39258499999999985], "xyz": [-0.2488767468186006, 5.159024608784339, 2.944609780519045], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.933038, 0.22073600000000038, 0.6074150000000001], "xyz": [4.698329208713263, 0.6353776966807554, 4.555956416658754], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.41239799999999993, 0.10768049999999997, 0.20209049999999995], "xyz": [2.085484864289814, 0.4667917840305564, 1.5157931730707597], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5876020000000001, 0.8923195, 0.7979095], "xyz": [2.3639675976048493, 5.327610521434538, 5.98477302410704], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3943289999999999, 0.15027449999999998, 0.5906014999999999], "xyz": [1.8698798573133506, 0.13779439695811702, 4.429845646902503], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6056710000000001, 0.8497255, 0.4093985000000001], "xyz": [2.579572604581312, 5.656607908506978, 3.070720550275296], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.23110299999999998, 0.36832899999999985, 0.41385799999999984], "xyz": [0.8948544941903483, 2.0584600546989043, 3.1041693252316085], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.768897, 0.6316710000000001, 0.5861420000000002], "xyz": [3.5545979677043156, 3.73594225076619, 4.396396871946191], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7105369999999999, 0.5346794999999998, 0.25094849999999996], "xyz": [3.3852226135690855, 3.570439138914678, 1.8822558363324728], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.28946300000000014, 0.46532050000000025, 0.7490515], "xyz": [1.0642298483255777, 2.2239631665504174, 5.618310360845326], "properties": {}, "label": "O"}]} | false | 2 | triclinic | -6.90526 | -7.573442 | -2.73745 | 0 | true | -0.01437 | null | null | 3.3322 | 5.1505 | 1.8183 | 1.910423 | false | false | None | null | null | true | AFM | 0 | 0 | 0 | 4 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"P5+",
"O2-",
"Ni2+",
"Ba2+"
] | true | 11,907 |
mp-1214105 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[10.20673407, 0.0, 0.0], [0.0, 10.20673407, 0.0], [0.0, 0.0, 10.20673407]], "pbc": [true, true, true], "a": 10.20673407, "b": 10.20673407, "c": 10.20673407, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 1063.3112258733568}, "properties": {}, "sites": [{"species": [{"element": "Ce", "occu": 1}], "abc": [0.25, 0.0, 0.5], "xyz": [2.5516835175, 0.0, 5.103367035], "properties": {}, "label": "Ce"}, {"species": [{"element": "Ce", "occu": 1}], "abc": [0.75, 0.0, 0.5], "xyz": [7.6550505525, 0.0, 5.103367035], "properties": {}, "label": "Ce"}, {"species": [{"element": "Ce", "occu": 1}], "abc": [0.5, 0.25, 0.0], "xyz": [5.103367035, 2.5516835175, 0.0], "properties": {}, "label": "Ce"}, {"species": [{"element": "Ce", "occu": 1}], "abc": [0.5, 0.75, 0.0], "xyz": [5.103367035, 7.6550505525, 0.0], "properties": {}, "label": "Ce"}, {"species": [{"element": "Ce", "occu": 1}], "abc": [0.0, 0.5, 0.25], "xyz": [0.0, 5.103367035, 2.5516835175], "properties": {}, "label": "Ce"}, {"species": [{"element": "Ce", "occu": 1}], "abc": [0.0, 0.5, 0.75], "xyz": [0.0, 5.103367035, 7.6550505525], "properties": {}, "label": "Ce"}, {"species": [{"element": "Rh", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [2.5516835175, 2.5516835175, 2.5516835175], "properties": {}, "label": "Rh"}, {"species": [{"element": "Rh", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [7.6550505525, 7.6550505525, 7.6550505525], "properties": {}, "label": "Rh"}, {"species": [{"element": "Rh", "occu": 1}], "abc": [0.75, 0.75, 0.25], "xyz": [7.6550505525, 7.6550505525, 2.5516835175], "properties": {}, "label": "Rh"}, {"species": [{"element": "Rh", "occu": 1}], "abc": [0.75, 0.25, 0.75], "xyz": [7.6550505525, 2.5516835175, 7.6550505525], "properties": {}, "label": "Rh"}, {"species": [{"element": "Rh", "occu": 1}], "abc": [0.25, 0.25, 0.75], "xyz": [2.5516835175, 2.5516835175, 7.6550505525], "properties": {}, "label": "Rh"}, {"species": [{"element": "Rh", "occu": 1}], "abc": [0.25, 0.75, 0.25], "xyz": [2.5516835175, 7.6550505525, 2.5516835175], "properties": {}, "label": "Rh"}, {"species": [{"element": "Rh", "occu": 1}], "abc": [0.25, 0.75, 0.75], "xyz": [2.5516835175, 7.6550505525, 7.6550505525], "properties": {}, "label": "Rh"}, {"species": [{"element": "Rh", "occu": 1}], "abc": [0.75, 0.25, 0.25], "xyz": [7.6550505525, 2.5516835175, 2.5516835175], "properties": {}, "label": "Rh"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [5.103367035, 5.103367035, 5.103367035], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.0, 0.15405493, 0.30651779], "xyz": [0.0, 1.5723977026824651, 3.128545570254105], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.0, 0.84594507, 0.69348221], "xyz": [0.0, 8.634336367317534, 7.078188499745894], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.0, 0.84594507, 0.30651779], "xyz": [0.0, 8.634336367317534, 3.128545570254105], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.0, 0.15405493, 0.69348221], "xyz": [0.0, 1.5723977026824651, 7.078188499745894], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.30651779, 0.0, 0.15405493], "xyz": [3.128545570254105, 0.0, 1.5723977026824651], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.65405493, 0.5, 0.19348221], "xyz": [6.675764737682465, 5.103367035, 1.9748214647458946], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.69348221, 0.0, 0.84594507], "xyz": [7.078188499745894, 0.0, 8.634336367317534], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.34594506999999997, 0.5, 0.80651779], "xyz": [3.530969332317534, 5.103367035, 8.231912605254106], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.30651779, 0.0, 0.84594507], "xyz": [3.128545570254105, 0.0, 8.634336367317534], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.34594506999999997, 0.5, 0.19348221], "xyz": [3.530969332317534, 5.103367035, 1.9748214647458946], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.69348221, 0.0, 0.15405493], "xyz": [7.078188499745894, 0.0, 1.5723977026824651], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.65405493, 0.5, 0.80651779], "xyz": [6.675764737682465, 5.103367035, 8.231912605254106], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.15405493, 0.30651779, 0.0], "xyz": [1.5723977026824651, 3.128545570254105, 0.0], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.5, 0.80651779, 0.34594506999999997], "xyz": [5.103367035, 8.231912605254106, 3.530969332317534], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.84594507, 0.69348221, 0.0], "xyz": [8.634336367317534, 7.078188499745894, 0.0], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.5, 0.19348221, 0.65405493], "xyz": [5.103367035, 1.9748214647458946, 6.675764737682465], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.15405493, 0.69348221, 0.0], "xyz": [1.5723977026824651, 7.078188499745894, 0.0], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.5, 0.19348221, 0.34594506999999997], "xyz": [5.103367035, 1.9748214647458946, 3.530969332317534], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.84594507, 0.30651779, 0.0], "xyz": [8.634336367317534, 3.128545570254105, 0.0], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.5, 0.80651779, 0.65405493], "xyz": [5.103367035, 8.231912605254106, 6.675764737682465], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.19348221, 0.65405493, 0.5], "xyz": [1.9748214647458946, 6.675764737682465, 5.103367035], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.80651779, 0.34594506999999997, 0.5], "xyz": [8.231912605254106, 3.530969332317534, 5.103367035], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.19348221, 0.34594506999999997, 0.5], "xyz": [1.9748214647458946, 3.530969332317534, 5.103367035], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.80651779, 0.65405493, 0.5], "xyz": [8.231912605254106, 6.675764737682465, 5.103367035], "properties": {}, "label": "Pb"}]} | false | 223 | cubic | -5.030976 | -5.030976 | -0.254351 | 0.049695 | false | null | AVAILABLE | null | 0 | null | null | 7.525459 | false | true | None | null | null | false | NM | 0.611875 | 0.000575 | 0.305937 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [] | true | 22,742 |
mp-1218821 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.690435, 0.0, 0.0], [0.0, 5.690435, 0.0], [0.0, 0.0, 4.036291]], "pbc": [true, true, true], "a": 5.690435, "b": 5.690435, "c": 4.036291, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 130.69934266020445}, "properties": {}, "sites": [{"species": [{"element": "Sr", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [2.8452175, 0.0, 0.0], "properties": {}, "label": "Sr"}, {"species": [{"element": "Sr", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 2.8452175, 0.0], "properties": {}, "label": "Sr"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 2.0181455], "properties": {}, "label": "Fe"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.8452175, 2.8452175, 2.0181455], "properties": {}, "label": "Sn"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.24479299999999996, 0.24479299999999996, 0.5], "xyz": [1.3929786549549996, 1.3929786549549996, 2.0181455], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7552070000000001, 0.7552070000000001, 0.5], "xyz": [4.297456345045, 4.297456345045, 2.0181455], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7552070000000001, 0.24479299999999996, 0.5], "xyz": [4.297456345045, 1.3929786549549996, 2.0181455], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.24479299999999996, 0.7552070000000001, 0.5], "xyz": [1.3929786549549996, 4.297456345045, 2.0181455], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.8452175, 2.8452175, 0.0], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "O"}]} | false | 123 | tetragonal | -6.292572 | -6.930372 | -2.372568 | 0.055021 | false | null | AVAILABLE | null | 0 | null | null | 3.577064 | false | true | None | AVAILABLE | AVAILABLE | true | FM | 4.549141 | 0.034806 | 4.549141 | 1 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Sr2+",
"Fe3+",
"O-",
"Sn4+",
"O2-"
] | true | 6,626 |
mp-1036103 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.243001, 0.0, 0.0], [0.0, 8.485025999999998, 0.0], [0.0, 0.0, 8.566093]], "pbc": [true, true, true], "a": 4.243001, "b": 8.485025999999998, "c": 8.566093, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 308.3962557802843}, "properties": {}, "sites": [{"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 4.2830465], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 4.242512999999999, 4.2830465], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.742977, 0.0], "xyz": [2.1215005, 6.304179162401998, 0.0], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.257023, 0.0], "xyz": [2.1215005, 2.1808468375979992, 0.0], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.7488160000000001, 0.5], "xyz": [2.1215005, 6.3537232292159995, 4.2830465], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.25118399999999985, 0.5], "xyz": [2.1215005, 2.131302770783998, 4.2830465], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.0, 0.747913], "xyz": [2.1215005, 0.0, 6.406692313909001], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.5, 0.753611], "xyz": [2.1215005, 4.242512999999999, 6.455501911823], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.0, 0.25208699999999995], "xyz": [2.1215005, 0.0, 2.1594006860909998], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.5, 0.24638899999999997], "xyz": [2.1215005, 4.242512999999999, 2.110591088177], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.745973, 0.750618], "xyz": [0.0, 6.329600300297998, 6.429863595474], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.254027, 0.750618], "xyz": [0.0, 2.1554256997019996, 6.429863595474], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.745973, 0.249382], "xyz": [0.0, 6.329600300297998, 2.136229404526], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.254027, 0.249382], "xyz": [0.0, 2.1554256997019996, 2.136229404526], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Mn"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 4.242512999999999, 0.0], "properties": {}, "label": "B"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.0, 0.744425], "xyz": [0.0, 0.0, 6.376813781525001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.5, 0.749319], "xyz": [0.0, 4.242512999999999, 6.418736240667], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.0, 0.255575], "xyz": [0.0, 0.0, 2.1892792184750003], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.5, 0.25068100000000004], "xyz": [0.0, 4.242512999999999, 2.1473567593330003], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.7499100000000001, 0.751731], "xyz": [2.1215005, 6.363005847659999, 6.439397656983001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.2500899999999999, 0.751731], "xyz": [2.1215005, 2.122020152339999, 6.439397656983001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.7499100000000001, 0.24826899999999996], "xyz": [2.1215005, 6.363005847659999, 2.126695343017], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.2500899999999999, 0.24826899999999996], "xyz": [2.1215005, 2.122020152339999, 2.126695343017], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [2.1215005, 0.0, 0.0], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.1215005, 4.242512999999999, 0.0], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [2.1215005, 0.0, 4.2830465], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.1215005, 4.242512999999999, 4.2830465], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.7337770000000001, 0.0], "xyz": [0.0, 6.2261169232019995, 0.0], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.2662229999999999, 0.0], "xyz": [0.0, 2.2589090767979982, 0.0], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.748604, 0.5], "xyz": [0.0, 6.351924403703999, 4.2830465], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.25139599999999995, 0.5], "xyz": [0.0, 2.133101596295999, 4.2830465], "properties": {}, "label": "O"}]} | false | 47 | orthorhombic | -6.026743 | -6.422368 | -2.737861 | 0.217697 | false | null | AVAILABLE | null | 0 | null | null | 7.134789 | false | true | None | null | null | true | FM | 4.824061 | 0.015642 | 4.824061 | 1 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Mn2+",
"B2+",
"Mg2+",
"O2-"
] | true | 17,405 |
mp-1233966 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.769557007107565, 0.0, 0.0], [2.6897280162900867, 5.103334103160129, 0.0], [0.6103745326242075, 0.12937946479730605, 9.125204530363883]], "pbc": [true, true, true], "a": 5.769557007107565, "b": 5.7687655325982, "c": 9.146510473233002, "alpha": 87.49948749806609, "beta": 86.1736343478791, "gamma": 62.20838877671354, "volume": 268.682312627136}, "properties": {}, "sites": [{"species": [{"element": "Ca", "occu": 1}], "abc": [0.80139, 0.795486, 0.564378], "xyz": [7.107788228665853, 4.132649755969812, 5.150064682437708], "properties": {}, "label": "Ca"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.656535, 0.18594200000000005, 0.8109160000000001], "xyz": [4.783011990963868, 1.0538400278853732, 7.399774356944559], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.845156, 0.32695700000000005, 0.281894], "xyz": [5.927662043420727, 1.7050421032164982, 2.572340405882396], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.846353, 0.831452, 0.24925600000000014], "xyz": [7.271601134740714, 4.275425954618212, 2.2745119804203813], "properties": {}, "label": "Fe"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.163948, 0.16554199999999997, 0.8118080000000001], "xyz": [1.886677216054557, 0.9498474186635053, 7.407914039385644], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.340264, 0.332091, 0.5126990000000001], "xyz": [3.1693454246261386, 1.7611040478746645, 4.678483237513033], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.17964, 0.656299, 0.798231], "xyz": [3.288928901671124, 3.452587768134508, 7.284021137476893], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.34166799999999997, 0.834627, 0.28329000000000015], "xyz": [4.3891056299036855, 4.296032341100657, 2.585079191406786], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.662008, 0.6659349999999999, 0.01170300000000013], "xyz": [5.617820134844705, 3.400002923864463, 0.1067922686188497], "properties": {}, "label": "Co"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.192229, 0.15442599999999995, 0.39066999999999996], "xyz": [1.7628951312231922, 0.8386321477269694, 3.5649436538772576], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.059430999999999956, 0.45929299999999995, 0.6853650000000001], "xyz": [1.9965931338273222, 2.4325977871335303, 6.254095802952843], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.304199, 0.35154799999999997, 0.910559], "xyz": [3.256444000727627, 1.911874533384107, 8.309037111963606], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.012836999999999956, 0.989696, 0.7034010000000002], "xyz": [3.165414918732873, 5.141754993479057, 6.418677991862487], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.037504, 0.006996000000000002, 0.17408900000000016], "xyz": [0.34145829520654336, 0.05822646703280651, 1.5885977314865194], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.168139, 0.664253, 0.3896050000000001], "xyz": [2.9945524194058524, 3.440311874408779, 3.5552253110524212], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.45623, 0.06720400000000004, 0.6807630000000001], "xyz": [3.2285258729122974, 0.43104121766258197, 6.212101611704109], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.466917, 0.508767, 0.6665690000000002], "xyz": [4.469205844588287, 2.6826483221329447, 6.082578458600125], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.32266599999999995, 0.84028, 0.903887], "xyz": [4.6734741439537, 4.405173996500635, 8.24815374733702], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.674901, 0.15403, 0.393533], "xyz": [4.548381120950267, 0.8369816408298328, 3.59106911444769], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.507979, 0.5395449999999999, 0.15770800000000007], "xyz": [4.478304048253827, 2.773882575323785, 1.4391177560746278], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5194, 0.954028, 0.14305600000000007], "xyz": [5.650101488555956, 4.887232136485695, 1.3054152592957362], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.664325, 0.663009, 0.37975100000000006], "xyz": [5.847965180237782, 3.432688421538335, 3.4653055456102155], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.830301, 0.33758900000000003, 0.911377], "xyz": [6.254772854269225, 1.8407429250402991, 8.316501529269445], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.953527, 0.517258, 0.13269200000000014], "xyz": [6.9737035360494035, 2.656908011475286, 1.2108416395430457], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.825788, 0.8204629999999999, 0.8995810000000001], "xyz": [7.520334591647373, 4.303484116602894, 8.208860616629273], "properties": {}, "label": "O"}]} | false | 1 | triclinic | -5.898326 | -6.936326 | -1.243568 | 0.20112 | false | null | AVAILABLE | null | 0 | null | null | 2.040315 | false | true | None | null | null | true | FiM | 19.000489 | 0.070717 | 19.000489 | 10 | 24 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Fe3+",
"Co4+",
"O-",
"Co3+",
"Ca2+",
"O2-"
] | true | 12,826 |
mp-7889 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.356286, 0.0, 0.0], [0.0, 8.356286, 0.0], [0.0, 0.0, 8.356286]], "pbc": [true, true, true], "a": 8.356286, "b": 8.356286, "c": 8.356286, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 583.4986919739737}, "properties": {}, "sites": [{"species": [{"element": "Sr", "occu": 1}], "abc": [0.25, 0.75, 0.75], "xyz": [2.0890715, 6.267214500000001, 6.267214500000001], "properties": {}, "label": "Sr"}, {"species": [{"element": "Sr", "occu": 1}], "abc": [0.25, 0.25, 0.75], "xyz": [2.0890715, 2.0890715, 6.267214500000001], "properties": {}, "label": "Sr"}, {"species": [{"element": "Sr", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [2.0890715, 2.0890715, 2.0890715], "properties": {}, "label": "Sr"}, {"species": [{"element": "Sr", "occu": 1}], "abc": [0.25, 0.75, 0.25], "xyz": [2.0890715, 6.267214500000001, 2.0890715], "properties": {}, "label": "Sr"}, {"species": [{"element": "Sr", "occu": 1}], "abc": [0.75, 0.75, 0.25], "xyz": [6.267214500000001, 6.267214500000001, 2.0890715], "properties": {}, "label": "Sr"}, {"species": [{"element": "Sr", "occu": 1}], "abc": [0.75, 0.25, 0.25], "xyz": [6.267214500000001, 2.0890715, 2.0890715], "properties": {}, "label": "Sr"}, {"species": [{"element": "Sr", "occu": 1}], "abc": [0.75, 0.25, 0.75], "xyz": [6.267214500000001, 2.0890715, 6.267214500000001], "properties": {}, "label": "Sr"}, {"species": [{"element": "Sr", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [6.267214500000001, 6.267214500000001, 6.267214500000001], "properties": {}, "label": "Sr"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [4.178143, 0.0, 0.0], "properties": {}, "label": "Y"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [4.178143, 4.178143, 4.178143], "properties": {}, "label": "Y"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 4.178143], "properties": {}, "label": "Y"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 4.178143, 0.0], "properties": {}, "label": "Y"}, {"species": [{"element": "Re", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Re"}, {"species": [{"element": "Re", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 4.178143, 4.178143], "properties": {}, "label": "Re"}, {"species": [{"element": "Re", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [4.178143, 0.0, 4.178143], "properties": {}, "label": "Re"}, {"species": [{"element": "Re", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [4.178143, 4.178143, 0.0], "properties": {}, "label": "Re"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.264296, 0.0], "xyz": [4.178143, 2.208532964656, 0.0], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.0, 0.735704], "xyz": [4.178143, 0.0, 6.147753035344], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.0, 0.764296], "xyz": [0.0, 0.0, 6.386675964656001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.23570400000000002, 0.0, 0.0], "xyz": [1.9696100353440005, 0.0, 0.0], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.735704, 0.0], "xyz": [4.178143, 6.147753035344, 0.0], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.764296, 0.0, 0.0], "xyz": [6.386675964656001, 0.0, 0.0], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.764296, 0.5], "xyz": [4.178143, 6.386675964656001, 4.178143], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.5, 0.23570400000000014], "xyz": [4.178143, 4.178143, 1.9696100353440014], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.5, 0.26429599999999986], "xyz": [0.0, 4.178143, 2.208532964655999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.23570400000000002, 0.5, 0.5], "xyz": [1.9696100353440005, 4.178143, 4.178143], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.23570400000000014, 0.5], "xyz": [4.178143, 1.9696100353440014, 4.178143], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.764296, 0.5, 0.5], "xyz": [6.386675964656001, 4.178143, 4.178143], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.264296, 0.5], "xyz": [0.0, 2.208532964656, 4.178143], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.0, 0.23570400000000014], "xyz": [0.0, 0.0, 1.9696100353440014], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.0, 0.26429599999999986], "xyz": [4.178143, 0.0, 2.208532964655999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.735704, 0.0, 0.5], "xyz": [6.147753035344, 0.0, 4.178143], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.735704, 0.5], "xyz": [0.0, 6.147753035344, 4.178143], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.26429599999999986, 0.0, 0.5], "xyz": [2.208532964655999, 0.0, 4.178143], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.764296, 0.0], "xyz": [0.0, 6.386675964656001, 0.0], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.5, 0.735704], "xyz": [0.0, 4.178143, 6.147753035344], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.5, 0.764296], "xyz": [4.178143, 4.178143, 6.386675964656001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.735704, 0.5, 0.0], "xyz": [6.147753035344, 4.178143, 0.0], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.23570400000000014, 0.0], "xyz": [0.0, 1.9696100353440014, 0.0], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.26429599999999986, 0.5, 0.0], "xyz": [2.208532964655999, 4.178143, 0.0], "properties": {}, "label": "O"}]} | false | 225 | cubic | -7.779816 | -8.192016 | -2.986452 | 0.08403 | false | null | AVAILABLE | null | 0 | null | null | 4.682018 | false | true | None | AVAILABLE | AVAILABLE | true | FM | 2.000299 | 0.013712 | 2.000299 | 1 | 1 | AVAILABLE | AVAILABLE | AVAILABLE | 2.47 | 0.339 | null | null | null | null | null | [
"O2-",
"Sr2+",
"Re5+",
"Y3+"
] | false | 5,362 |
mp-758323 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.562274196269847, 0.0, 0.0], [-4.2811370981349235, 7.415146968137674, 0.0], [0.0, 0.0, 21.285091012588595]], "pbc": [true, true, true], "a": 8.562274196269847, "b": 8.562274196269847, "c": 21.285091012588595, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 1351.4015295610745}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.32316433333333344], "xyz": [4.2811370981349235, 2.471715656045891, 6.87858224702252], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.16656166666666689], "xyz": [0.0, 4.943431312091782, 3.5452802342084486], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.33333333333333326, 0.6666666666666666, 0.6564976666666668], "xyz": [-4.440892098500626e-16, 4.943431312091782, 13.973612584552052], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.0, 0.4998950000000002], "xyz": [0.0, 0.0, 10.64031057173798], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.0, 0.9898310000000001], "xyz": [0.0, 0.0, 21.068642922081583], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.6666666666666666, 0.33333333333333326, 0.8332283333333335], "xyz": [4.2811370981349235, 2.4717156560458906, 17.73534090926751], "properties": {}, "label": "Li"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.022982666666666745], "xyz": [0.0, 4.943431312091782, 0.4891881517119878], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.0, 0.0, 0.14123900000000014], "xyz": [0.0, 0.0, 3.0062849695270035], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.3093826666666667], "xyz": [0.0, 4.943431312091782, 6.58523821771736], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.0, 0.0, 0.3563160000000001], "xyz": [0.0, 0.0, 7.584218489241519], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.4745723333333335], "xyz": [4.2811370981349235, 2.471715656045891, 10.101315307056534], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.0, 0.0, 0.6427160000000001], "xyz": [0.0, 0.0, 13.680268555246892], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.6666666666666666, 0.33333333333333326, 0.6896493333333333], "xyz": [4.2811370981349235, 2.4717156560458906, 14.67924882677105], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.8079056666666667], "xyz": [0.0, 4.943431312091782, 17.196345644586064], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.6666666666666666, 0.33333333333333326, 0.9760493333333333], "xyz": [4.2811370981349235, 2.4717156560458906, 20.775298892776423], "properties": {}, "label": "Ti"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.19068733333333343], "xyz": [4.2811370981349235, 2.471715656045891, 4.058797244947821], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.33333333333333326, 0.6666666666666666, 0.5240206666666667], "xyz": [-4.440892098500626e-16, 4.943431312091782, 11.153827582477351], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.0, 0.0, 0.8573540000000001], "xyz": [0.0, 0.0, 18.248857920006884], "properties": {}, "label": "Co"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.9523346666666667, 0.33650533333333327, 0.08549733333333341], "xyz": [6.713525076359655, 2.4952365022288236, 1.8198185213336262], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.38417066666666666, 0.04766533333333334, 0.08549733333333341], "xyz": [3.0853127593354843, 0.3534454519519383, 1.8198185213336262], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.6634946666666668, 0.6158293333333333, 0.08549733333333341], "xyz": [3.0445734587096336, 4.566465013956912, 1.8198185213336262], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.9933776666666667, 0.7037653333333334, 0.2485873333333334], "xyz": [5.492656085536126, 5.218523377747067, 5.2912040145767], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.29623466666666665, 0.28961233333333336, 0.2485873333333334], "xyz": [1.2965723381298484, 2.1475180154519444, 5.2912040145767], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.7103876666666666, 0.006622333333333286, 0.2485873333333334], "xyz": [6.054182870738797, 0.04910557493866337, 5.2912040145767], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.6190013333333333, 0.6698386666666666, 0.41883066666666674], "xyz": [2.4323879782247304, 4.966952158274715, 8.914848858863158], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.0508373333333334, 0.38099866666666665, 0.41883066666666674], "xyz": [-1.1958243387994387, 2.8251611079978294, 8.914848858863158], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.3301613333333333, 0.9491626666666666, 0.41883066666666674], "xyz": [-1.2365636394252917, 7.038180670002802, 8.914848858863158], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.6600443333333335, 0.03709866666666661, 0.5819206666666668], "xyz": [5.492656085536126, 0.2750920656552831, 12.386234352106232], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.9629013333333333, 0.6229456666666666, 0.5819206666666668], "xyz": [5.577709436264772, 4.6192336714978355, 12.386234352106232], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.37705433333333316, 0.3399556666666666, 0.5819206666666668], "xyz": [1.7730457726038718, 2.520821230984555, 12.386234352106232], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.28566800000000003, 0.0031719999999999526, 0.752164], "xyz": [2.4323879782247313, 0.02352084618293235, 16.00987919639269], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.7175039999999999, 0.714332, 0.752164], "xyz": [3.0853127593354834, 5.296876764043721, 16.00987919639269], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.996828, 0.2824960000000001, 0.752164], "xyz": [7.325710556844555, 2.094749357911021, 16.00987919639269], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.326711, 0.3704320000000001, 0.915254], "xyz": [1.2115189874012013, 2.7468077217011757, 19.48126468963576], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.6295679999999999, 0.956279, 0.915254], "xyz": [1.296572338129848, 7.0909493275437265, 19.48126468963576], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.0437209999999999, 0.6732889999999999, 0.915254], "xyz": [-2.5080913255310513, 4.992536887030446, 19.48126468963576], "properties": {}, "label": "P"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.47655400000000003, 0.15379900000000002, 0.025189000000000017], "xyz": [3.4219514127731276, 1.1404421885526064, 0.5361501575160945], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.677245, 0.523446, 0.025189000000000017], "xyz": [3.557813298582439, 3.8814290198837926, 0.5361501575160945], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.846201, 0.322755, 0.025189000000000017], "xyz": [5.863646583049204, 2.3932757597012753, 0.5361501575160945], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9719030000000001, 0.1662350000000001, 0.08483000000000011], "xyz": [7.610025152668794, 1.2326569562483671, 1.8056142705978928], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.14446766666666663, 0.5037263333333334, 0.0834153333333334], "xyz": [-0.9195497184454986, 3.7352047933877746, 1.7755029618454166], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.868227, 0.360246, 0.14540500000000003], "xyz": [5.891735123550067, 2.6712770346837247, 3.0949586586854454], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.19433200000000006, 0.028096999999999928, 0.08483000000000011], "xyz": [1.5436367600632157, 0.20834338436376368, 1.8056142705978928], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3592586666666667, 0.8555323333333333, 0.0834153333333334], "xyz": [-0.5865799995009557, 6.343897987660417, 1.7755029618454166], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.4962736666666666, 0.6407413333333333, 0.0834153333333334], "xyz": [1.5061297179464552, 4.751191155227157, 1.7755029618454166], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.008421333333333373, 0.8152446666666668, 0.1901306666666668], "xyz": [-3.4180684214251196, 6.045159018323743, 4.046948544284148], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8210040000000001, 0.516453, 0.2506630000000001], "xyz": [4.818655266491254, 3.8295748971356067, 5.335384768488496], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.18475533333333316, 0.19317666666666655, 0.1901306666666668], "xyz": [0.7549100290625227, 1.4324333741482747, 4.046948544284148], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.492019, 0.13177300000000003, 0.14540500000000003], "xyz": [3.6486633089419604, 0.977116161432406, 3.0949586586854454], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8337649999999999, 0.8056679999999999, 0.08483000000000011], "xyz": [3.6897493816727605, 5.974146627525543, 1.8056142705978928], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6397539999999999, 0.507981, 0.14540500000000003], "xyz": [3.3030128619127423, 3.766753772021544, 3.0949586586854454], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.1633533333333333, 0.6841406666666667, 0.24908066666666676], "xyz": [-1.5302239575347591, 5.073003590213021, 5.301704659476244], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.31585933333333327, 0.4792126666666665, 0.24908066666666676], "xyz": [0.652899094288165, 3.553432352326502, 5.301704659476244], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.48354699999999995, 0.304551, 0.2506630000000001], "xyz": [2.8364374164096064, 2.258290424293297, 5.335384768488496], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8068233333333334, 0.9915786666666666, 0.1901306666666668], "xyz": [2.6631583923625968, 7.35270154380333, 4.046948544284148], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5207873333333335, 0.8366466666666668, 0.24908066666666676], "xyz": [0.8773248632465949, 6.203857993735825, 5.301704659476244], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.695449, 0.17899599999999993, 0.2506630000000001], "xyz": [5.18831861150391, 1.3272816467087707, 5.335384768488496], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8191976666666667, 0.016890333333333413, 0.30808333333333343], "xyz": [6.941885210311269, 0.12524430400750194, 6.557581789461672], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9831096666666665, 0.8023073333333333, 0.30808333333333343], "xyz": [4.982866842164414, 5.949226790281289, 6.557581789461672], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.19769266666666674, 0.1808023333333333, 0.30808333333333343], "xyz": [0.918659241929087, 1.3406758738488835, 6.557581789461672], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.14322066666666666, 0.48713233333333333, 0.35852233333333333], "xyz": [-0.8591856853617958, 3.6121578445984976, 7.6311804950456255], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3439116666666666, 0.8567793333333333, 0.35852233333333333], "xyz": [-0.7233237995524844, 6.353144675929684, 7.6311804950456255], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5128676666666667, 0.6560883333333334, 0.35852233333333333], "xyz": [1.5825094849142802, 4.864991415747166, 7.6311804950456255], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6385696666666667, 0.4995683333333334, 0.41816333333333344], "xyz": [3.328888054533871, 3.704372612294258, 8.900644608127424], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8111343333333333, 0.8370596666666668, 0.4167486666666667], "xyz": [3.361587379689424, 6.2069204494336665, 8.870533299374948], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5348936666666666, 0.6935793333333333, 0.4787383333333334], "xyz": [1.6105980254151424, 5.142992690729616, 10.189988996214977], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8609986666666667, 0.36143033333333324, 0.41816333333333344], "xyz": [5.824773858198139, 2.6800590404096547, 8.900644608127424], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.025925333333333356, 0.1888656666666666, 0.4167486666666667], "xyz": [-0.586579999500956, 1.4004666755686335, 8.870533299374948], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.16294033333333324, 0.9740746666666666, 0.4167486666666667], "xyz": [-2.7750073801884696, 7.222906811273049, 8.870533299374948], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.675088, 0.1485780000000001, 0.5234640000000002], "xyz": [5.144205774844727, 1.1017277062319601, 11.14197888181368], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.4876706666666668, 0.8497863333333333, 0.5839963333333333], "xyz": [0.5375181683563315, 6.301290553181498, 12.430415106018026], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8514219999999998, 0.5265099999999998, 0.5234640000000002], "xyz": [5.036047127197446, 3.9041490301941653, 11.14197888181368], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.1586856666666665, 0.46510633333333334, 0.4787383333333334], "xyz": [-0.6324737891929644, 3.4488318174782973, 10.189988996214977], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5004316666666666, 0.1390013333333333, 0.41816333333333344], "xyz": [3.689749381672761, 1.0307153154337607, 8.900644608127424], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.30642066666666645, 0.8413143333333333, 0.4787383333333334], "xyz": [-0.9781242362221816, 6.238469428067435, 10.189988996214977], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.83002, 0.01747399999999999, 0.5824140000000001], "xyz": [7.032050238735089, 0.12957227812123764, 12.396734997005776], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9825259999999999, 0.8125459999999998, 0.5824140000000001], "xyz": [4.934036192423088, 6.025148008372393, 12.396734997005776], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.1502136666666667, 0.6378843333333333, 0.5839963333333333], "xyz": [-1.4446996817253164, 4.730006080339188, 12.430415106018026], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.47348999999999997, 0.32491199999999987, 0.5234640000000002], "xyz": [2.663158392362596, 2.409270231711547, 11.14197888181368], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.18745400000000023, 0.16998000000000002, 0.5824140000000001], "xyz": [0.8773248632465955, 1.260426681644042, 12.396734997005776], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3621156666666665, 0.5123293333333332, 0.5839963333333333], "xyz": [0.9071815133689856, 3.7989973027546613, 12.430415106018026], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.48586433333333323, 0.3502236666666667, 0.6414166666666667], "xyz": [2.6607481121763445, 2.5969599600533932, 13.652612126991203], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6497763333333331, 0.13564066666666652, 0.6414166666666667], "xyz": [4.982866842164413, 1.005795478189505, 13.652612126991203], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8643593333333334, 0.5141356666666665, 0.6414166666666667], "xyz": [5.199796340064011, 3.812391529894774, 13.652612126991203], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8098873333333334, 0.8204656666666666, 0.6918556666666666], "xyz": [3.4219514127731285, 6.083873500644389, 14.726210832575157], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.010578333333333356, 0.1901126666666666, 0.6918556666666666], "xyz": [-0.7233237995524836, 1.4097133638379011, 14.726210832575157], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.17953433333333324, 0.9894216666666666, 0.6918556666666666], "xyz": [-2.698627613220644, 7.336707071793057, 14.726210832575157], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.30523633333333344, 0.8329016666666668, 0.7514966666666667], "xyz": [-0.9522490436010522, 6.176088268340149, 15.995674945656955], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.4778009999999999, 0.17039300000000002, 0.750082], "xyz": [3.3615873796894244, 1.2634891373418828, 15.965563636904479], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.20156033333333334, 0.026912666666666585, 0.8120716666666666], "xyz": [1.6105980254151437, 0.19956137863783258, 17.285019333744508], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5276653333333334, 0.6947636666666666, 0.7514966666666667], "xyz": [1.5436367600632162, 5.151774696455546, 15.995674945656955], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6925920000000001, 0.5221990000000001, 0.750082], "xyz": [3.6945570986339673, 3.8721823316145256, 15.965563636904479], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.829607, 0.3074079999999999, 0.750082], "xyz": [5.787266816081379, 2.2794754991812654, 15.965563636904479], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3417546666666667, 0.4819113333333336, 0.8567973333333334], "xyz": [0.8630686767098035, 3.5734433622778523, 18.23700921934321], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.15433733333333333, 0.1831196666666668, 0.9173296666666667], "xyz": [0.5375181683563296, 1.3578592410897157, 19.525445443547557], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5180886666666664, 0.8598433333333332, 0.8567973333333334], "xyz": [0.7549100290625219, 6.375864686240057, 18.23700921934321], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8253523333333332, 0.7984396666666667, 0.8120716666666666], "xyz": [3.6486633089419596, 5.920547473524189, 17.285019333744508], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.16709833333333313, 0.47233466666666657, 0.7514966666666667], "xyz": [-0.5913877164621633, 3.5024309714796513, 15.995674945656955], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9730873333333332, 0.17464766666666653, 0.8120716666666666], "xyz": [7.584149960047665, 1.2950381159756514, 17.285019333744508], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.4966866666666666, 0.35080733333333347, 0.9157473333333334], "xyz": [2.750913140600164, 2.60128793416713, 19.491765334535305], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6491926666666665, 0.14587933333333325, 0.9157473333333334], "xyz": [4.934036192423088, 1.081716696280611, 19.491765334535305], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8168803333333332, 0.9712176666666666, 0.9173296666666667], "xyz": [2.8364374164096056, 7.201721736385079, 19.525445443547557], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.1401566666666667, 0.6582453333333333, 0.8567973333333334], "xyz": [-1.6179787057723276, 4.880985887757439, 18.23700921934321], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8541206666666668, 0.5033133333333333, 0.9157473333333334], "xyz": [5.1584619613815175, 3.732142337689933, 19.491765334535305], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.028782333333333243, 0.8456626666666666, 0.9173296666666667], "xyz": [-3.373955584765937, 6.270712958800553, 19.525445443547557], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.15253099999999997, 0.6835570000000001, 0.97475], "xyz": [-1.6203889859585785, 5.068675616099284, 20.747642464520734], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3164429999999998, 0.4689739999999998, 0.97475], "xyz": [0.7017297440294912, 3.477511134235396, 20.747642464520734], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.531026, 0.8474689999999999, 0.97475], "xyz": [0.9186592419290864, 6.284107185940666, 20.747642464520734], "properties": {}, "label": "O"}]} | false | 146 | trigonal | -7.428543 | -7.932043 | -2.765796 | 0.031238 | false | null | AVAILABLE | null | 0 | null | null | 0.996216 | false | true | None | AVAILABLE | AVAILABLE | true | FM | 0.973539 | 0.002161 | 0.973539 | 1 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"P5+",
"Li+",
"Co4+",
"O2-",
"Ti4+"
] | true | 23,852 |
mp-1203710 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[11.142196, 0.0, 0.0], [0.0, 11.142196, 0.0], [0.0, 0.0, 12.10426]], "pbc": [true, true, true], "a": 11.142196, "b": 11.142196, "c": 12.10426, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 1502.7261063442859}, "properties": {}, "sites": [{"species": [{"element": "Ti", "occu": 1}], "abc": [0.84856, 0.018162, 0.850414], "xyz": [9.45482183776, 0.20236456375200002, 10.29363216364], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.34856, 0.481838, 0.850414], "xyz": [3.88372383776, 5.368733436248, 10.29363216364], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.65144, 0.518162, 0.850414], "xyz": [7.25847216224, 5.773462563752, 10.29363216364], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.15144000000000002, 0.981838, 0.850414], "xyz": [1.6873741622400003, 10.939831436248, 10.29363216364], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.518162, 0.34856, 0.649586], "xyz": [5.773462563752, 3.88372383776, 7.86275783636], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.018162, 0.15144000000000002, 0.649586], "xyz": [0.20236456375200002, 1.6873741622400003, 7.86275783636], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.981838, 0.84856, 0.649586], "xyz": [10.939831436248, 9.45482183776, 7.86275783636], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.481838, 0.65144, 0.649586], "xyz": [5.368733436248, 7.25847216224, 7.86275783636], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.518162, 0.34856, 0.350414], "xyz": [5.773462563752, 3.88372383776, 4.24150216364], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.018162, 0.15144000000000002, 0.350414], "xyz": [0.20236456375200002, 1.6873741622400003, 4.24150216364], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.981838, 0.84856, 0.350414], "xyz": [10.939831436248, 9.45482183776, 4.24150216364], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.481838, 0.65144, 0.350414], "xyz": [5.368733436248, 7.25847216224, 4.24150216364], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.84856, 0.018162, 0.149586], "xyz": [9.45482183776, 0.20236456375200002, 1.81062783636], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.34856, 0.481838, 0.149586], "xyz": [3.88372383776, 5.368733436248, 1.81062783636], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.65144, 0.518162, 0.149586], "xyz": [7.25847216224, 5.773462563752, 1.81062783636], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.15144000000000002, 0.981838, 0.149586], "xyz": [1.6873741622400003, 10.939831436248, 1.81062783636], "properties": {}, "label": "Ti"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.77797, 0.27797000000000005, 0.75], "xyz": [8.66829422212, 3.0971962221200005, 9.078195000000001], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.72203, 0.77797, 0.75], "xyz": [8.04499977788, 8.66829422212, 9.078195000000001], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.27797000000000005, 0.22202999999999995, 0.75], "xyz": [3.0971962221200005, 2.4739017778799997, 9.078195000000001], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.22202999999999995, 0.72203, 0.75], "xyz": [2.4739017778799997, 8.04499977788, 9.078195000000001], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.77797, 0.27797000000000005, 0.25], "xyz": [8.66829422212, 3.0971962221200005, 3.026065], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.72203, 0.77797, 0.25], "xyz": [8.04499977788, 8.66829422212, 3.026065], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.27797000000000005, 0.22202999999999995, 0.25], "xyz": [3.0971962221200005, 2.4739017778799997, 3.026065], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.22202999999999995, 0.72203, 0.25], "xyz": [2.4739017778799997, 8.04499977788, 3.026065], "properties": {}, "label": "Si"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.524343, 0.320818, 0.884133], "xyz": [5.842332477228, 3.574617036328, 10.70177570658], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.024343000000000004, 0.179182, 0.884133], "xyz": [0.27123447722800004, 1.9964809636720002, 10.70177570658], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.975657, 0.820818, 0.884133], "xyz": [10.870961522772, 9.145715036328001, 10.70177570658], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.931175, 0.479613, 0.842111], "xyz": [10.3753343603, 5.343942050148001, 10.19313049286], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.568825, 0.9796130000000001, 0.842111], "xyz": [6.3379596397, 10.915040050148, 10.19313049286], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.475657, 0.679182, 0.884133], "xyz": [5.299863522772, 7.567578963671999, 10.70177570658], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.4311750000000001, 0.02038699999999999, 0.842111], "xyz": [4.804236360300001, 0.22715594985199988, 10.19313049286], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.06882500000000003, 0.5203869999999999, 0.842111], "xyz": [0.7668616397000003, 5.798253949852, 10.19313049286], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.5203869999999999, 0.931175, 0.657889], "xyz": [5.798253949852, 10.3753343603, 7.963259507139999], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.9796130000000001, 0.4311750000000001, 0.657889], "xyz": [10.915040050148, 4.804236360300001, 7.963259507139999], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.02038699999999999, 0.568825, 0.657889], "xyz": [0.22715594985199988, 6.3379596397, 7.963259507139999], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.479613, 0.06882500000000003, 0.657889], "xyz": [5.343942050148001, 0.7668616397000003, 7.963259507139999], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.820818, 0.024343000000000004, 0.615867], "xyz": [9.145715036328001, 0.27123447722800004, 7.454614293420001], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.320818, 0.475657, 0.615867], "xyz": [3.574617036328, 5.299863522772, 7.454614293420001], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.679182, 0.524343, 0.615867], "xyz": [7.567578963671999, 5.842332477228, 7.454614293420001], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.179182, 0.975657, 0.615867], "xyz": [1.9964809636720002, 10.870961522772, 7.454614293420001], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.717956, 0.143125, 0.5], "xyz": [7.9996064713760004, 1.5947268025, 6.05213], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.644093, 0.026109, 0.5], "xyz": [7.176610448228001, 0.290911595364, 6.05213], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.14409300000000003, 0.473891, 0.5], "xyz": [1.6055124482280003, 5.280186404636, 6.05213], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.21795600000000004, 0.356875, 0.5], "xyz": [2.4285084713760003, 3.9763711975000002, 6.05213], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.782044, 0.643125, 0.5], "xyz": [8.713687528624, 7.1658248024999995, 6.05213], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.855907, 0.526109, 0.5], "xyz": [9.536683551772, 5.862009595364, 6.05213], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.355907, 0.973891, 0.5], "xyz": [3.9655855517719996, 10.851284404635999, 6.05213], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.28204399999999996, 0.856875, 0.5], "xyz": [3.1425895286239998, 9.5474691975, 6.05213], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.820818, 0.024343000000000004, 0.38413299999999984], "xyz": [9.145715036328001, 0.27123447722800004, 4.649645706579998], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.320818, 0.475657, 0.38413299999999984], "xyz": [3.574617036328, 5.299863522772, 4.649645706579998], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.679182, 0.524343, 0.38413299999999984], "xyz": [7.567578963671999, 5.842332477228, 4.649645706579998], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.179182, 0.975657, 0.38413299999999984], "xyz": [1.9964809636720002, 10.870961522772, 4.649645706579998], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.5203869999999999, 0.931175, 0.34211100000000005], "xyz": [5.798253949852, 10.3753343603, 4.141000492860001], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.9796130000000001, 0.4311750000000001, 0.34211100000000005], "xyz": [10.915040050148, 4.804236360300001, 4.141000492860001], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.02038699999999999, 0.568825, 0.34211100000000005], "xyz": [0.22715594985199988, 6.3379596397, 4.141000492860001], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.479613, 0.06882500000000003, 0.34211100000000005], "xyz": [5.343942050148001, 0.7668616397000003, 4.141000492860001], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.931175, 0.479613, 0.15788899999999995], "xyz": [10.3753343603, 5.343942050148001, 1.9111295071399994], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.568825, 0.9796130000000001, 0.15788899999999995], "xyz": [6.3379596397, 10.915040050148, 1.9111295071399994], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.524343, 0.320818, 0.11586700000000005], "xyz": [5.842332477228, 3.574617036328, 1.4024842934200006], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.4311750000000001, 0.02038699999999999, 0.15788899999999995], "xyz": [4.804236360300001, 0.22715594985199988, 1.9111295071399994], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.06882500000000003, 0.5203869999999999, 0.15788899999999995], "xyz": [0.7668616397000003, 5.798253949852, 1.9111295071399994], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.024343000000000004, 0.179182, 0.11586700000000005], "xyz": [0.27123447722800004, 1.9964809636720002, 1.4024842934200006], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.975657, 0.820818, 0.11586700000000005], "xyz": [10.870961522772, 9.145715036328001, 1.4024842934200006], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.475657, 0.679182, 0.11586700000000005], "xyz": [5.299863522772, 7.567578963671999, 1.4024842934200006], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.526109, 0.14409300000000003, 0.0], "xyz": [5.862009595364, 1.6055124482280003, 0.0], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.643125, 0.21795600000000004, 0.0], "xyz": [7.1658248024999995, 2.4285084713760003, 0.0], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.026109, 0.355907, 0.0], "xyz": [0.290911595364, 3.9655855517719996, 0.0], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.143125, 0.28204399999999996, 0.0], "xyz": [1.5947268025, 3.1425895286239998, 0.0], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.856875, 0.717956, 0.0], "xyz": [9.5474691975, 7.9996064713760004, 0.0], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.973891, 0.644093, 0.0], "xyz": [10.851284404635999, 7.176610448228001, 0.0], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.356875, 0.782044, 0.0], "xyz": [3.9763711975000002, 8.713687528624, 0.0], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.473891, 0.855907, 0.0], "xyz": [5.280186404636, 9.536683551772, 0.0], "properties": {}, "label": "H"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.0, 0.88864], "xyz": [5.571098, 0.0, 10.7563296064], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.5, 0.88864], "xyz": [0.0, 5.571098, 10.7563296064], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.515265, 0.388196, 0.829699], "xyz": [5.741183621939999, 4.325355918416, 10.04289241774], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.770733, 0.163471, 0.835108], "xyz": [8.587658149668, 1.821425922316, 10.10836436008], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.771026, 0.405316, 0.818169], "xyz": [8.590922813096, 4.516110313936, 9.90333029994], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.2707329999999999, 0.33652899999999997, 0.835108], "xyz": [3.016560149667999, 3.7496720776839996, 10.10836436008], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.729267, 0.663471, 0.835108], "xyz": [8.125635850332, 7.392523922316, 10.10836436008], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.015264999999999862, 0.11180400000000001, 0.829699], "xyz": [0.17008562193999846, 1.2457420815840001, 10.04289241774], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.728974, 0.905316, 0.818169], "xyz": [8.122371186904001, 10.087208313936001, 9.90333029994], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.984735, 0.888196, 0.829699], "xyz": [10.97211037806, 9.896453918416, 10.04289241774], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.229267, 0.836529, 0.835108], "xyz": [2.554537850332, 9.320770077684, 10.10836436008], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.271026, 0.09468399999999999, 0.818169], "xyz": [3.019824813096, 1.054987686064, 9.90333029994], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.484735, 0.611804, 0.829699], "xyz": [5.401012378060001, 6.816840081584, 10.04289241774], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.228974, 0.594684, 0.818169], "xyz": [2.551273186904, 6.626085686064, 9.90333029994], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.905316, 0.271026, 0.681831], "xyz": [10.087208313936001, 3.019824813096, 8.25305970006], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.594684, 0.771026, 0.681831], "xyz": [6.626085686064, 8.590922813096, 8.25305970006], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.663471, 0.2707329999999999, 0.664892], "xyz": [7.392523922316, 3.016560149667999, 8.04802563992], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.888196, 0.015264999999999862, 0.670301], "xyz": [9.896453918416, 0.17008562193999846, 8.11349758226], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.405316, 0.228974, 0.681831], "xyz": [4.516110313936, 2.551273186904, 8.25305970006], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.388196, 0.484735, 0.670301], "xyz": [4.325355918416, 5.401012378060001, 8.11349758226], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.611804, 0.515265, 0.670301], "xyz": [6.816840081584, 5.741183621939999, 8.11349758226], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.09468399999999999, 0.728974, 0.681831], "xyz": [1.054987686064, 8.122371186904001, 8.25305970006], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.11180400000000001, 0.984735, 0.670301], "xyz": [1.2457420815840001, 10.97211037806, 8.11349758226], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.163471, 0.229267, 0.664892], "xyz": [1.821425922316, 2.554537850332, 8.04802563992], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.836529, 0.770733, 0.664892], "xyz": [9.320770077684, 8.587658149668, 8.04802563992], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.33652899999999997, 0.729267, 0.664892], "xyz": [3.7496720776839996, 8.125635850332, 8.04802563992], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.0, 0.61136], "xyz": [5.571098, 0.0, 7.4000603936000005], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.5, 0.61136], "xyz": [0.0, 5.571098, 7.4000603936000005], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.507665, 0.356035, 0.5], "xyz": [5.6565029323400005, 3.96701175286, 6.05213], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.728346, 0.056027, 0.5], "xyz": [8.115373887816, 0.624263815292, 6.05213], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.007665000000000033, 0.143965, 0.5], "xyz": [0.08540493234000036, 1.6040862471400001, 6.05213], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.992335, 0.856035, 0.5], "xyz": [11.056791067659999, 9.53810975286, 6.05213], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.771654, 0.556027, 0.5], "xyz": [8.597920112184, 6.195361815292, 6.05213], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.27165399999999995, 0.943973, 0.5], "xyz": [3.0268221121839995, 10.517932184708, 6.05213], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.22834600000000016, 0.443973, 0.5], "xyz": [2.544275887816002, 4.946834184708, 6.05213], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.49233499999999997, 0.643965, 0.5], "xyz": [5.48569306766, 7.17518424714, 6.05213], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.0, 0.3886400000000001], "xyz": [5.571098, 0.0, 4.704199606400001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.5, 0.3886400000000001], "xyz": [0.0, 5.571098, 4.704199606400001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.663471, 0.2707329999999999, 0.33510799999999996], "xyz": [7.392523922316, 3.016560149667999, 4.0562343600799995], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.163471, 0.229267, 0.33510799999999996], "xyz": [1.821425922316, 2.554537850332, 4.0562343600799995], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.836529, 0.770733, 0.33510799999999996], "xyz": [9.320770077684, 8.587658149668, 4.0562343600799995], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.888196, 0.015264999999999862, 0.32969899999999996], "xyz": [9.896453918416, 0.17008562193999846, 3.9907624177399996], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.905316, 0.271026, 0.31816900000000015], "xyz": [10.087208313936001, 3.019824813096, 3.8512002999400017], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.388196, 0.484735, 0.32969899999999996], "xyz": [4.325355918416, 5.401012378060001, 3.9907624177399996], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.611804, 0.515265, 0.32969899999999996], "xyz": [6.816840081584, 5.741183621939999, 3.9907624177399996], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.594684, 0.771026, 0.31816900000000015], "xyz": [6.626085686064, 8.590922813096, 3.8512002999400017], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.11180400000000001, 0.984735, 0.32969899999999996], "xyz": [1.2457420815840001, 10.97211037806, 3.9907624177399996], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.33652899999999997, 0.729267, 0.33510799999999996], "xyz": [3.7496720776839996, 8.125635850332, 4.0562343600799995], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.405316, 0.228974, 0.31816900000000015], "xyz": [4.516110313936, 2.551273186904, 3.8512002999400017], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.09468399999999999, 0.728974, 0.31816900000000015], "xyz": [1.054987686064, 8.122371186904001, 3.8512002999400017], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.771026, 0.405316, 0.18183099999999996], "xyz": [8.590922813096, 4.516110313936, 2.2009297000599997], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.515265, 0.388196, 0.17030100000000004], "xyz": [5.741183621939999, 4.325355918416, 2.0613675822600004], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.728974, 0.905316, 0.18183099999999996], "xyz": [8.122371186904001, 10.087208313936001, 2.2009297000599997], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.770733, 0.163471, 0.16489200000000004], "xyz": [8.587658149668, 1.821425922316, 1.9958956399200005], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.015264999999999862, 0.11180400000000001, 0.17030100000000004], "xyz": [0.17008562193999846, 1.2457420815840001, 2.0613675822600004], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.271026, 0.09468399999999999, 0.18183099999999996], "xyz": [3.019824813096, 1.054987686064, 2.2009297000599997], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.984735, 0.888196, 0.17030100000000004], "xyz": [10.97211037806, 9.896453918416, 2.0613675822600004], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.2707329999999999, 0.33652899999999997, 0.16489200000000004], "xyz": [3.016560149667999, 3.7496720776839996, 1.9958956399200005], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.729267, 0.663471, 0.16489200000000004], "xyz": [8.125635850332, 7.392523922316, 1.9958956399200005], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.228974, 0.594684, 0.18183099999999996], "xyz": [2.551273186904, 6.626085686064, 2.2009297000599997], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.229267, 0.836529, 0.16489200000000004], "xyz": [2.554537850332, 9.320770077684, 1.9958956399200005], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.484735, 0.611804, 0.17030100000000004], "xyz": [5.401012378060001, 6.816840081584, 2.0613675822600004], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.0, 0.11136000000000001], "xyz": [5.571098, 0.0, 1.3479303936000002], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.5, 0.11136000000000001], "xyz": [0.0, 5.571098, 1.3479303936000002], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.556027, 0.22834600000000016, 0.0], "xyz": [6.195361815292, 2.544275887816002, 0.0], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.443973, 0.771654, 0.0], "xyz": [4.946834184708, 8.597920112184, 0.0], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.056027, 0.27165399999999995, 0.0], "xyz": [0.624263815292, 3.0268221121839995, 0.0], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.856035, 0.007665000000000033, 0.0], "xyz": [9.53810975286, 0.08540493234000036, 0.0], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.356035, 0.49233499999999997, 0.0], "xyz": [3.96701175286, 5.48569306766, 0.0], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.643965, 0.507665, 0.0], "xyz": [7.17518424714, 5.6565029323400005, 0.0], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.143965, 0.992335, 0.0], "xyz": [1.6040862471400001, 11.056791067659999, 0.0], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.943973, 0.728346, 0.0], "xyz": [10.517932184708, 8.115373887816, 0.0], "properties": {}, "label": "O"}]} | false | 135 | tetragonal | -6.754391 | -8.160597 | -2.103608 | 0.03824 | false | null | AVAILABLE | AVAILABLE | 2.8953 | 2.6474 | -0.2479 | -0.224459 | true | false | None | null | null | false | NM | 0.000057 | 0 | 0.000007 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"H+",
"Ti4+",
"O2-",
"Si4+"
] | false | 13,262 |
mp-1196852 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[12.155357, 0.0, 0.0], [0.0, 6.603568999999999, 0.0], [-0.6641440000000005, 0.0, 12.705703]], "pbc": [true, true, true], "a": 12.155357, "b": 6.603568999999999, "c": 12.723049004737229, "alpha": 90.0, "beta": 92.99220341544154, "gamma": 90.0, "volume": 1019.8707537146191}, "properties": {}, "sites": [{"species": [{"element": "Pr", "occu": 1}], "abc": [0.5, 0.7183030000000001, 0.25], "xyz": [5.9116425, 4.743363423407001, 3.17642575], "properties": {}, "label": "Pr"}, {"species": [{"element": "Pr", "occu": 1}], "abc": [0.5, 0.28169699999999986, 0.75], "xyz": [5.5795705, 1.860205576592999, 9.52927725], "properties": {}, "label": "Pr"}, {"species": [{"element": "Pr", "occu": 1}], "abc": [0.0, 0.2563709999999999, 0.25], "xyz": [-0.16603600000000013, 1.6929635880989993, 3.17642575], "properties": {}, "label": "Pr"}, {"species": [{"element": "Pr", "occu": 1}], "abc": [0.0, 0.7436290000000001, 0.75], "xyz": [-0.4981080000000004, 4.910605411901, 9.52927725], "properties": {}, "label": "Pr"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.546131, 0.09945300000000001, 0.10278299999999996], "xyz": [6.570154561015, 0.656744747757, 1.3059302714489995], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.45386899999999997, 0.09945300000000001, 0.39721700000000004], "xyz": [5.253130438985, 0.656744747757, 5.046921228551001], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.45386899999999997, 0.900547, 0.897217], "xyz": [4.921058438984999, 5.946824252242999, 11.399772728551], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.546131, 0.900547, 0.602783], "xyz": [6.238082561015, 5.946824252242999, 7.658781771448999], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.587928, 0.15434400000000004, 0.21774700000000002], "xyz": [7.001859366728, 1.0192212537360001, 2.766628711141], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.412072, 0.15434400000000004, 0.282253], "xyz": [4.821425633272, 1.0192212537360001, 3.5862227888589997], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.412072, 0.845656, 0.782253], "xyz": [4.489353633272, 5.584347746263999, 9.939074288858999], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.587928, 0.845656, 0.717747], "xyz": [6.669787366727999, 5.584347746263999, 9.119480211141001], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.714587, 0.5840880000000002, 0.12650099999999997], "xyz": [8.602045212415, 3.8570654100720008, 1.6072841352029996], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.28541300000000003, 0.5840880000000002, 0.373499], "xyz": [3.2212397875850005, 3.8570654100720008, 4.745567364797], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.28541300000000003, 0.41591199999999984, 0.873499], "xyz": [2.889167787585, 2.7465035899279986, 11.098418864797], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.714587, 0.41591199999999984, 0.626501], "xyz": [8.269973212415, 2.7465035899279986, 7.960135635203], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.620148, 0.599475, 0.037412], "xyz": [7.513273377508001, 3.9586745262749994, 0.475345760636], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.37985199999999997, 0.599475, 0.462588], "xyz": [4.3100116224919995, 3.9586745262749994, 5.877505739364], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.37985199999999997, 0.400525, 0.962588], "xyz": [3.9779396224919994, 2.644894473725, 12.230357239364], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.620148, 0.400525, 0.537412], "xyz": [7.181201377508001, 2.644894473725, 6.828197260636], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.21802600000000005, 0.36444199999999993, 0.13798500000000002], "xyz": [2.558541955442001, 2.4066178934979994, 1.7531964284550003], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.781974, 0.36444199999999993, 0.362015], "xyz": [9.264743044558, 2.4066178934979994, 4.5996550715449995], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.781974, 0.6355580000000001, 0.862015], "xyz": [8.932671044557999, 4.196951106502, 10.952506571545], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.21802600000000005, 0.6355580000000001, 0.637985], "xyz": [2.2264699554420004, 4.196951106502, 8.106047928455], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.12195100000000003, 0.4050039999999999, 0.05069599999999996], "xyz": [1.4486884972830005, 2.6744718592759993, 0.6441283192879995], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.878049, 0.4050039999999999, 0.44930400000000004], "xyz": [10.374596502716999, 2.6744718592759993, 5.708723180712], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.878049, 0.5949960000000001, 0.949304], "xyz": [10.042524502716999, 3.929097140724, 12.061574680712], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.12195100000000003, 0.5949960000000001, 0.550696], "xyz": [1.1166164972830002, 3.929097140724, 6.996979819288], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.988387, 0.848695, 0.127903], "xyz": [11.929250829127, 5.604415992454999, 1.6250975308089999], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.011612999999999984, 0.848695, 0.372097], "xyz": [-0.1059658291270004, 5.604415992454999, 4.727753969191], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.011612999999999984, 0.15130500000000002, 0.872097], "xyz": [-0.4380378291270006, 0.999153007545, 11.080605469191], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.988387, 0.15130500000000002, 0.627903], "xyz": [11.597178829127, 0.999153007545, 7.9779490308089995], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.10189800000000004, 0.94419, 0.09298499999999998], "xyz": [1.1768511377460005, 6.235023814109999, 1.1814397934549998], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.898102, 0.94419, 0.407015], "xyz": [10.646433862254, 6.235023814109999, 5.171411706545], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.898102, 0.055810000000000026, 0.907015], "xyz": [10.314361862254, 0.3685451858900001, 11.524263206545], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.10189800000000004, 0.055810000000000026, 0.592985], "xyz": [0.8447791377460002, 0.3685451858900001, 7.5342912934549995], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.780798, 0.999789, 0.23089700000000002], "xyz": [9.337529577718, 6.602175646940999, 2.933708705591], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.219202, 0.999789, 0.269103], "xyz": [2.485755422282, 6.602175646940999, 3.419142794409], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.219202, 0.00021099999999996122, 0.769103], "xyz": [2.153683422282, 0.0013933530589997438, 9.771994294409], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.780798, 0.00021099999999996122, 0.730897], "xyz": [9.005457577718, 0.0013933530589997438, 9.286560205591], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.780463, 0.10843199999999997, 0.12050700000000003], "xyz": [9.406772389283, 0.7160381938079997, 1.5311261514210004], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.21953699999999998, 0.10843199999999997, 0.37949299999999997], "xyz": [2.4165126107169996, 0.7160381938079997, 4.821725348578999], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.21953699999999998, 0.891568, 0.879493], "xyz": [2.0844406107169995, 5.887530806191999, 11.174576848579], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.780463, 0.891568, 0.620507], "xyz": [9.074700389283, 5.887530806191999, 7.8839776514210005], "properties": {}, "label": "H"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.313582, 0.850442, 0.08742700000000003], "xyz": [3.7536370412860003, 5.615952427498, 1.1108214961810003], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.686418, 0.850442, 0.41257299999999997], "xyz": [8.069647958713999, 5.615952427498, 5.242030003818999], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.686418, 0.14955799999999997, 0.912573], "xyz": [7.7375759587139985, 0.9876165725019997, 11.594881503819], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.313582, 0.14955799999999997, 0.587427], "xyz": [3.421565041286, 0.9876165725019997, 7.463672996181001], "properties": {}, "label": "N"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.390887, 0.374846, 0.14778999999999998], "xyz": [4.653217189898999, 2.4753214253739997, 1.8777758463699996], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.609113, 0.374846, 0.35221], "xyz": [7.170067810101001, 2.4753214253739997, 4.47507565363], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.609113, 0.625154, 0.85221], "xyz": [6.837995810101001, 4.128247574625999, 10.82792715363], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.390887, 0.625154, 0.64779], "xyz": [4.321145189898999, 4.128247574625999, 8.23062734637], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.893213, 0.5618180000000002, 0.11765599999999998], "xyz": [10.779182365577, 3.7100039284420006, 1.4949021921679997], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.10678699999999997, 0.5618180000000002, 0.382344], "xyz": [1.0441026344229996, 3.7100039284420006, 4.857949307832], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.10678699999999997, 0.43818199999999985, 0.882344], "xyz": [0.7120306344229992, 2.893565071557999, 11.210800807832], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.893213, 0.43818199999999985, 0.617656], "xyz": [10.447110365577, 2.893565071557999, 7.847753692167999], "properties": {}, "label": "Cl"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.40950299999999995, 0.818982, 0.055804999999999993], "xyz": [4.940592601650999, 5.408204146757999, 0.7090417559149998], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.590497, 0.818982, 0.444195], "xyz": [6.8826923983490005, 5.408204146757999, 5.643809744085], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.590497, 0.181018, 0.944195], "xyz": [6.550620398349, 1.195364853242, 11.996661244085], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.40950299999999995, 0.181018, 0.555805], "xyz": [4.608520601650999, 1.195364853242, 7.061893255915], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.23382999999999998, 0.897947, 0.02586900000000003], "xyz": [2.825106386174, 5.929654972843, 0.3286838309070004], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.76617, 0.897947, 0.47413099999999997], "xyz": [8.998178613826001, 5.929654972843, 6.024167669092999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.76617, 0.10205299999999995, 0.974131], "xyz": [8.666106613826, 0.6739140271569996, 12.377019169093], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.23382999999999998, 0.10205299999999995, 0.525869], "xyz": [2.493034386173999, 0.6739140271569996, 6.681535330907001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.300227, 0.829903, 0.18584599999999996], "xyz": [3.5259378602150004, 5.480321723806999, 2.3613040797379994], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.699773, 0.829903, 0.31415400000000004], "xyz": [8.297347139785, 5.480321723806999, 3.9915474202620005], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.699773, 0.17009700000000005, 0.814154], "xyz": [7.965275139785, 1.1232472761930004, 10.344398920262], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.300227, 0.17009700000000005, 0.685846], "xyz": [3.1938658602150003, 1.1232472761930004, 8.714155579738], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.576463, 0.039385, 0.16852], "xyz": [6.895192015411, 0.260081565065, 2.14116506956], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.42353700000000005, 0.039385, 0.33148], "xyz": [4.928092984589, 0.260081565065, 4.2116864304399995], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.42353700000000005, 0.960615, 0.83148], "xyz": [4.596020984589, 6.343487434935, 10.56453793044], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.576463, 0.960615, 0.66852], "xyz": [6.563120015410999, 6.343487434935, 8.49401656956], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.633765, 0.5958330000000001, 0.11454300000000006], "xyz": [7.627566782913, 3.934624327977, 1.4553493387290009], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.366235, 0.5958330000000001, 0.38545699999999994], "xyz": [4.195718217086999, 3.934624327977, 4.8975021612709995], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.366235, 0.40416699999999994, 0.8854569999999999], "xyz": [3.863646217086999, 2.6689446720229992, 11.250353661271], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.633765, 0.40416699999999994, 0.6145430000000001], "xyz": [7.295494782913, 2.6689446720229992, 7.808200838729], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.13682499999999997, 0.36963999999999997, 0.12555399999999994], "xyz": [1.5797707857489998, 2.4409432451599997, 1.5952518344619993], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.863175, 0.36963999999999997, 0.37444600000000006], "xyz": [10.243514214251, 2.4409432451599997, 4.757599665538001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.863175, 0.63036, 0.8744460000000001], "xyz": [9.911442214251, 4.16262575484, 11.110451165538], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.13682499999999997, 0.63036, 0.6255539999999999], "xyz": [1.2476987857489996, 4.16262575484, 7.948103334461999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.03366000000000002, 0.972552, 0.12943499999999997], "xyz": [0.3231858379800003, 6.422314238087999, 1.6445626678049996], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.96634, 0.972552, 0.37056500000000003], "xyz": [11.50009916202, 6.422314238087999, 4.7082888321950005], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.96634, 0.027448000000000028, 0.870565], "xyz": [11.16802716202, 0.18125476191200016, 11.061140332195], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.03366000000000002, 0.027448000000000028, 0.629435], "xyz": [-0.008886162019999977, 0.18125476191200016, 7.997414167804999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.819926, 0.10067700000000002, 0.19015000000000004], "xyz": [9.840206261982, 0.6648275162130001, 2.4159894254500003], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.18007399999999996, 0.10067700000000002, 0.30984999999999996], "xyz": [1.9830787380179993, 0.6648275162130001, 3.9368620745499996], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.18007399999999996, 0.899323, 0.80985], "xyz": [1.651006738017999, 5.938741483786999, 10.28971357455], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.819926, 0.899323, 0.69015], "xyz": [9.508134261982, 5.938741483786999, 8.76884092545], "properties": {}, "label": "O"}]} | false | 13 | monoclinic | -5.296028 | -5.601664 | -1.492546 | 0.000008 | false | null | AVAILABLE | null | 3.6505 | 2.1633 | -1.4872 | 2.16318 | true | false | None | null | null | false | NM | 0.083735 | 0.000082 | 0.020934 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Pr3+",
"Cl-",
"H+",
"N5+",
"O2-"
] | false | 19,088 |
mp-1075486 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.325781, 0.0, 0.0], [-0.061332000000000435, 6.780928, 0.0], [-2.0575530000000004, -1.6705049999999995, 14.187030000000002]], "pbc": [true, true, true], "a": 4.325781, "b": 6.78120536154215, "c": 14.432461034894017, "alpha": 96.5720314185369, "beta": 98.19625570037957, "gamma": 90.51821357306108, "volume": 416.14544842842884}, "properties": {}, "sites": [{"species": [{"element": "Mg", "occu": 1}], "abc": [0.640761, 0.0030489999999999983, 0.019973999999999992], "xyz": [2.7305071944510004, -0.01269161739799999, 0.2833717372199999], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.3754169999999999, 0.504984, 0.4960029999999998], "xyz": [0.5724475863299996, 2.595684653637001, 7.036809441089998], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.9481239999999999, 0.6979609999999999, 0.6381769999999999], "xyz": [2.7454864399109997, 3.666745418423, 9.05383624431], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.7929259999999999, 0.2807579999999999, 0.3458349999999999], "xyz": [2.7012309337949993, 1.3260806867489998, 4.906371520049999], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.20942599999999995, 0.23711599999999988, 0.16144199999999995], "xyz": [0.5592127417679997, 1.3381768554379994, 2.2903824972599995], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5689559999999999, 0.606289, 0.8808499999999998], "xyz": [0.6115985776379997, 2.639737726942001, 12.496645375499998], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.9062149999999999, 0.2087139999999999, 0.572637], "xyz": [2.7290558046059994, 0.45868163490699987, 8.12401829811], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.8358609999999999, 0.7985139999999997, 0.4152289999999998], "xyz": [2.712421497155999, 4.721023820346999, 5.890866279869998], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.17400799999999994, 0.6970169999999999, 0.09169399999999997], "xyz": [0.5213057888219995, 4.573246806306, 1.3008655288199997], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.10563700000000002, 0.2822899999999999, 0.9474039999999998], "xyz": [-1.509684825195, 0.3315450461, 13.44084897012], "properties": {}, "label": "Mg"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.09209800000000003, 0.8611639999999998, 0.9212069999999998], "xyz": [-1.5498533583810001, 4.300610180656999, 13.06919134521], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.6535669999999999, 0.4133239999999998, 0.05124499999999997], "xyz": [2.696398419774, 2.717115255946999, 0.7270143523499997], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.32957399999999987, 0.11366299999999994, 0.43869999999999976], "xyz": [0.5160452670779997, 0.037890075764000275, 6.223850060999998], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.41649299999999995, 0.8998819999999997, 0.557686], "xyz": [0.5989974408509993, 5.170417799065999, 7.911908012580001], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.9949479999999999, 0.007139999999999996, 0.7782229999999999], "xyz": [2.702254175589, -1.2516095866949994, 11.04067304769], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.733075, 0.9397559999999998, 0.2048829999999999], "xyz": [2.691927160284, 6.030159697653, 2.906681267489999], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.2790449999999999, 0.56125, 0.3029079999999999], "xyz": [0.5494157100209993, 3.2997865114600007, 4.297364883239999], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.46987599999999996, 0.43446699999999977, 0.688953], "xyz": [0.588376631102999, 1.7951900141109989, 9.774196879590002], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.005354000000000026, 0.3712419999999999, 0.7700569999999998], "xyz": [-1.5840418733909998, 1.2309812037910002, 10.924821760709998], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.7354759999999999, 0.575387, 0.2127289999999999], "xyz": [2.7085172791349996, 3.5462929609910003, 3.017992704869999], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.2685059999999999, 0.9198919999999998, 0.2888099999999999], "xyz": [0.5108374551119992, 5.755262870726, 4.097356134299999], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.46806799999999993, 0.08239799999999997, 0.711815], "xyz": [0.5551089382769998, -0.6303556112309998, 10.098540759450001], "properties": {}, "label": "Si"}]} | false | 1 | triclinic | -3.628755 | -3.590028 | 0.110359 | 0.184404 | false | null | AVAILABLE | null | 0 | null | null | 5.383689 | false | true | None | null | null | false | NM | 0.000031 | 0 | 0.000016 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [] | true | 4,361 |
mp-31367 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.831303, 0.0, 0.0], [0.0, 4.831303, 0.0], [0.0, 0.0, 10.688371]], "pbc": [true, true, true], "a": 4.831303, "b": 4.831303, "c": 10.688371, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 249.48249068072207}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.4156515, 2.4156515, 0.0], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 5.3441855], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.4156515, 2.4156515, 5.3441855], "properties": {}, "label": "Li"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.0, 0.5, 0.8250779999999999], "xyz": [0.0, 2.4156515, 8.818739767937998], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.0, 0.5, 0.325078], "xyz": [0.0, 2.4156515, 3.4745542679379997], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5, 0.0, 0.17492200000000013], "xyz": [2.4156515, 0.0, 1.8696312320620014], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5, 0.0, 0.6749220000000001], "xyz": [2.4156515, 0.0, 7.213816732062002], "properties": {}, "label": "Cl"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8083639999999999, 0.30836399999999986, 0.9097549999999999], "xyz": [3.9054514182919995, 1.4897999182919994, 9.723798959104998], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.19163600000000014, 0.30836399999999986, 0.40975499999999987], "xyz": [0.9258515817080007, 1.4897999182919994, 4.379613459104998], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8083639999999999, 0.6916360000000001, 0.40975499999999987], "xyz": [3.9054514182919995, 3.3415030817080007, 4.379613459104998], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.30836399999999986, 0.19163600000000014, 0.09024500000000013], "xyz": [1.4897999182919994, 0.9258515817080007, 0.9645720408950014], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6916360000000001, 0.8083639999999999, 0.09024500000000013], "xyz": [3.3415030817080007, 3.9054514182919995, 0.9645720408950014], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.19163600000000014, 0.6916360000000001, 0.9097549999999999], "xyz": [0.9258515817080007, 3.3415030817080007, 9.723798959104998], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.30836399999999986, 0.8083639999999999, 0.5902450000000001], "xyz": [1.4897999182919994, 3.9054514182919995, 6.308757540895002], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6916360000000001, 0.19163600000000014, 0.5902450000000001], "xyz": [3.3415030817080007, 0.9258515817080007, 6.308757540895002], "properties": {}, "label": "O"}]} | false | 138 | tetragonal | -4.16849 | -4.51199 | -1.096493 | 0.192509 | false | null | AVAILABLE | AVAILABLE | 2.6926 | 3.1372 | 0.4446 | 0.511442 | true | false | None | AVAILABLE | AVAILABLE | false | NM | 0.000982 | 0.000004 | 0.000245 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Li+",
"O2-",
"Cl3+"
] | false | 21,384 |
mp-1201727 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[17.53147735, 0.0, 0.0], [0.0, 2.96721701, 0.0], [0.0, 0.0, 10.67479828]], "pbc": [true, true, true], "a": 17.53147735, "b": 2.96721701, "c": 10.67479828, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 555.2997806373173}, "properties": {}, "sites": [{"species": [{"element": "Ti", "occu": 1}], "abc": [0.10014087, 0.25, 0.21732338], "xyz": [1.7556173942142945, 0.7418042525, 2.3198832430277863], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.60014087, 0.25, 0.28267662], "xyz": [10.521356069214296, 0.7418042525, 3.0175158969722133], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.89985913, 0.75, 0.7826766199999999], "xyz": [15.775859955785704, 2.2254127575, 8.354915036972212], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.39985913, 0.75, 0.7173233800000001], "xyz": [7.010121280785706, 2.2254127575, 7.657282383027787], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.17126622, 0.75, 0.49804139], "xyz": [3.0025498567501168, 2.2254127575, 5.316491373340808], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.67126622, 0.75, 0.0019586100000000273], "xyz": [11.768288531750118, 2.2254127575, 0.02090776665919109], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.82873378, 0.25, 0.50195861], "xyz": [14.528927493249881, 0.7418042525, 5.35830690665919], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.32873378, 0.25, 0.99804139], "xyz": [5.7631888182498825, 0.7418042525, 10.653890513340809], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.9223857100000001, 0.75, 0.30416469], "xyz": [16.17078418282867, 2.2254127575, 3.246896709648733], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.42238571000000014, 0.75, 0.19583530999999998], "xyz": [7.405045507828671, 2.2254127575, 2.0905024303512665], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.07761428999999986, 0.25, 0.69583531], "xyz": [1.3606931671713292, 0.7418042525, 7.427901570351266], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.5776142899999999, 0.25, 0.80416469], "xyz": [10.126431842171328, 0.7418042525, 8.584295849648733], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.14601689, 0.75, 0.97823456], "xyz": [2.5598917997524415, 2.2254127575, 10.442456598524556], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.6460168900000001, 0.75, 0.52176544], "xyz": [11.325630474752442, 2.2254127575, 5.569740821475443], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.8539831099999999, 0.25, 0.021765440000000025], "xyz": [14.971585550247557, 0.7418042525, 0.23234168147544346], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.35398311, 0.25, 0.47823456], "xyz": [6.205846875247558, 0.7418042525, 5.1050574585245565], "properties": {}, "label": "Ti"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.08267684999999997, 0.25, 0.0278313], "xyz": [1.449447323144347, 0.7418042525, 0.297093513370164], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5826768499999999, 0.25, 0.4721687], "xyz": [10.215185998144346, 0.7418042525, 5.040305626629835], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9173231500000001, 0.75, 0.9721687], "xyz": [16.082030026855655, 2.2254127575, 10.377704766629835], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.41732315000000003, 0.75, 0.5278313], "xyz": [7.316291351855653, 2.2254127575, 5.634492653370164], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.27728061000000004, 0.75, 0.45835926], "xyz": [4.861138733809184, 2.2254127575, 4.892892640270072], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.77728061, 0.75, 0.04164074000000001], "xyz": [13.626877408809184, 2.2254127575, 0.4445064997299273], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.72271939, 0.25, 0.5416407400000001], "xyz": [12.670338616190815, 0.7418042525, 5.781905639729928], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.22271938999999996, 0.25, 0.9583592599999999], "xyz": [3.9045999411908157, 0.7418042525, 10.230291780270072], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.14122715, 0.25, 0.38326813], "xyz": [2.4759205814300524, 0.7418042525, 4.091309974902816], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.64122715, 0.25, 0.11673187000000002], "xyz": [11.24165925643005, 0.7418042525, 1.2460891650971837], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.85877285, 0.75, 0.61673187], "xyz": [15.055556768569948, 2.2254127575, 6.583488305097183], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.35877285000000003, 0.75, 0.88326813], "xyz": [6.289818093569948, 2.2254127575, 9.428709114902816], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.16234696, 0.75, 0.16869905], "xyz": [2.8461820520813563, 2.2254127575, 1.8008283287776337], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.66234696, 0.75, 0.33130095000000004], "xyz": [11.611920727081356, 2.2254127575, 3.536570811222366], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.83765304, 0.25, 0.83130095], "xyz": [14.685295297918643, 0.7418042525, 8.873969951222366], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.33765303999999996, 0.25, 0.66869905], "xyz": [5.919556622918643, 0.7418042525, 7.138227468777633], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9348949300000002, 0.25, 0.41613763], "xyz": [16.390089289924838, 0.7418042525, 4.442185256967276], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.43489493000000023, 0.25, 0.08386237000000002], "xyz": [7.62435061492484, 0.7418042525, 0.8952138830327238], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.06510506999999977, 0.75, 0.5838623700000001], "xyz": [1.1413880600751602, 2.2254127575, 6.232613023032724], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5651050699999998, 0.75, 0.9161376299999999], "xyz": [9.90712673507516, 2.2254127575, 9.779584396967275], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.11007954, 0.75, 0.81161683], "xyz": [1.929856962208419, 2.2254127575, 8.663845940903052], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.61007954, 0.75, 0.68838317], "xyz": [10.695595637208418, 2.2254127575, 7.348351479096947], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.88992046, 0.25, 0.18838317000000004], "xyz": [15.60162038779158, 0.7418042525, 2.010952339096948], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.38992046, 0.25, 0.31161682999999996], "xyz": [6.835881712791581, 0.7418042525, 3.3264468009030517], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.025566479999999957, 0.75, 0.24862771], "xyz": [0.44821816503922723, 2.2254127575, 2.6540506510683386], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.52556648, 0.75, 0.25137229], "xyz": [9.213956840039227, 2.2254127575, 2.683348488931661], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.97443352, 0.25, 0.7513722899999999], "xyz": [17.083259184960774, 0.7418042525, 8.02074762893166], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.47443352000000005, 0.25, 0.7486277100000001], "xyz": [8.317520509960772, 0.7418042525, 7.991449791068339], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.1812334, 0.25, 0.61165021], "xyz": [3.1772892471634897, 0.7418042525, 6.529242609669638], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6812334, 0.25, 0.88834979], "xyz": [11.94302792216349, 0.7418042525, 9.48295481033036], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8187666, 0.75, 0.38834979000000003], "xyz": [14.35418810283651, 2.2254127575, 4.145555670330361], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3187666, 0.75, 0.11165021000000008], "xyz": [5.58844942783651, 2.2254127575, 1.1918434696696396], "properties": {}, "label": "O"}]} | false | 62 | orthorhombic | -11.541784 | -11.541784 | -3.255431 | 0.066589 | false | null | AVAILABLE | null | 2.4439 | 4.1798 | 1.7359 | 4.179582 | false | false | None | null | null | false | NM | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"O2-",
"Ti4+"
] | false | 8,766 |
mp-764333 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.528805, 0.0, 0.0], [0.0, 4.742095, 0.0], [-1.1170310000000006, 0.0, 10.374587]], "pbc": [true, true, true], "a": 5.528805, "b": 4.742095, "c": 10.434549040352918, "alpha": 90.0, "beta": 96.14535790259566, "gamma": 90.0, "volume": 272.00215183671844}, "properties": {}, "sites": [{"species": [{"element": "V", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [2.2058869999999997, 0.0, 5.1872935], "properties": {}, "label": "V"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.7300790000000001, 0.482507, 0.74426], "xyz": [3.205102933535, 2.288094032165, 7.721390120620001], "properties": {}, "label": "V"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.26992099999999986, 0.982507, 0.75574], "xyz": [0.648155566464999, 4.659141532165, 7.840490379379999], "properties": {}, "label": "V"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.7644025, 2.3710475, 0.0], "properties": {}, "label": "V"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.7300790000000001, 0.01749299999999998, 0.24426000000000014], "xyz": [3.7636184335350005, 0.0829534678349999, 2.5340966206200015], "properties": {}, "label": "V"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.26992099999999986, 0.517493, 0.25573999999999997], "xyz": [1.2066710664649993, 2.454000967835, 2.65319687938], "properties": {}, "label": "V"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5223860000000001, 0.20102299999999995, 0.675825], "xyz": [2.1332528531550006, 0.9532701631849998, 7.0114052592750005], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.47761399999999987, 0.701023, 0.824175], "xyz": [1.720005646844999, 3.3243176631849995, 8.550475240725], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5223860000000001, 0.29897700000000005, 0.17582500000000012], "xyz": [2.6917683531550005, 1.4177773368150002, 1.8241117592750014], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.47761399999999987, 0.798977, 0.324175], "xyz": [2.2785211468449993, 3.7888248368150004, 3.363181740725], "properties": {}, "label": "O"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.7034720000000001, 0.694138, 0.579532], "xyz": [3.2420043014680004, 3.29166833911, 6.012405153284001], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.2280350000000001, 0.824762, 0.579879], "xyz": [0.6130182289260003, 3.91109975639, 6.016005134973001], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.02271600000000007, 0.268165, 0.694753], "xyz": [-0.6504683039629999, 1.2716639056749999, 7.207775442010999], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.9772839999999999, 0.768165, 0.805247], "xyz": [4.503726803963, 3.642711405675, 8.354105057989], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.7719649999999999, 0.324762, 0.920121], "xyz": [3.2402402710739993, 1.5400522563899999, 9.545875365027], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.2965279999999999, 0.19413800000000014, 0.920468], "xyz": [0.611254198531999, 0.9206208391100007, 9.549475346716], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.7034720000000001, 0.805862, 0.07953199999999994], "xyz": [3.800519801468001, 3.82147416089, 0.8251116532839994], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.2280350000000001, 0.675238, 0.07987900000000003], "xyz": [1.1715337289260006, 3.20204274361, 0.8287116349730004], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.02271600000000007, 0.231835, 0.19475299999999995], "xyz": [-0.09195280396299965, 1.099383594325, 2.0204819420109996], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.9772839999999999, 0.731835, 0.30524700000000005], "xyz": [5.062242303963, 3.470431094325, 3.1668115579890004], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.7719649999999999, 0.175238, 0.42012099999999997], "xyz": [3.7987557710739996, 0.83099524361, 4.358581865026999], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.2965279999999999, 0.30586199999999997, 0.42046799999999995], "xyz": [1.1697696985319992, 1.4504266608899998, 4.362181846715999], "properties": {}, "label": "F"}]} | false | 14 | monoclinic | -6.425396 | -7.265942 | -2.845476 | 0.184999 | false | null | AVAILABLE | null | 0 | null | null | 1.399572 | false | true | None | AVAILABLE | AVAILABLE | true | FiM | 2.155333 | 0.007924 | 1.077666 | 6 | 2 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"F-",
"V3+",
"O2-",
"V4+"
] | true | 16,125 |
mp-1208247 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.835068, 0.0, 0.0], [0.0, 6.31686, 0.0], [0.0, 0.0, 10.798505]], "pbc": [true, true, true], "a": 8.835068, "b": 6.31686, "c": 10.798505, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 602.6633507999526}, "properties": {}, "sites": [{"species": [{"element": "Tl", "occu": 1}], "abc": [0.653193, 0.25, 0.395061], "xyz": [5.771004572124, 1.579215, 4.266068183805], "properties": {}, "label": "Tl"}, {"species": [{"element": "Tl", "occu": 1}], "abc": [0.346807, 0.75, 0.604939], "xyz": [3.0640634278759995, 4.7376450000000006, 6.532436816195], "properties": {}, "label": "Tl"}, {"species": [{"element": "Tl", "occu": 1}], "abc": [0.846807, 0.75, 0.895061], "xyz": [7.481597427875999, 4.7376450000000006, 9.665320683805], "properties": {}, "label": "Tl"}, {"species": [{"element": "Tl", "occu": 1}], "abc": [0.1531929999999999, 0.25, 0.104939], "xyz": [1.3534705721239992, 1.579215, 1.1331843161950002], "properties": {}, "label": "Tl"}, {"species": [{"element": "Tl", "occu": 1}], "abc": [0.4824619999999999, 0.25, 0.815517], "xyz": [4.262584577415999, 1.579215, 8.806364402085], "properties": {}, "label": "Tl"}, {"species": [{"element": "Tl", "occu": 1}], "abc": [0.517538, 0.75, 0.18448299999999995], "xyz": [4.572483422584001, 4.7376450000000006, 1.9921405979149995], "properties": {}, "label": "Tl"}, {"species": [{"element": "Tl", "occu": 1}], "abc": [0.01753800000000011, 0.75, 0.31551700000000005], "xyz": [0.15494942258400096, 4.7376450000000006, 3.4071119020850005], "properties": {}, "label": "Tl"}, {"species": [{"element": "Tl", "occu": 1}], "abc": [0.982462, 0.25, 0.684483], "xyz": [8.680118577416, 1.579215, 7.3913930979149995], "properties": {}, "label": "Tl"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.531732, 0.25, 0.11348700000000012], "xyz": [4.697888377776, 1.579215, 1.2254899369350014], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.468268, 0.75, 0.8865129999999999], "xyz": [4.137179622224, 4.7376450000000006, 9.573015063064998], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.968268, 0.75, 0.6134870000000001], "xyz": [8.554713622224, 4.7376450000000006, 6.624742436935001], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.03173199999999987, 0.25, 0.3865129999999999], "xyz": [0.28035437777599886, 1.579215, 4.173762563064999], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.7568209999999999, 0.25, 0.06488000000000016], "xyz": [6.686564998827999, 1.579215, 0.7006070044000018], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.24317900000000015, 0.75, 0.9351199999999998], "xyz": [2.148503001172001, 4.7376450000000006, 10.097897995599999], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.7431790000000001, 0.75, 0.5648800000000002], "xyz": [6.566037001172001, 4.7376450000000006, 6.099859504400002], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.25682099999999997, 0.25, 0.43511999999999984], "xyz": [2.2690309988279997, 1.579215, 4.698645495599998], "properties": {}, "label": "S"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7679489999999999, 0.25, 0.926786], "xyz": [6.784881635531999, 1.579215, 10.00790325493], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.23205100000000012, 0.75, 0.073214], "xyz": [2.050186364468001, 4.7376450000000006, 0.79060174507], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7320510000000001, 0.75, 0.4267859999999999], "xyz": [6.467720364468001, 4.7376450000000006, 4.608650754929999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.26794899999999977, 0.25, 0.573214], "xyz": [2.367347635531998, 1.579215, 6.18985424507], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8260889999999999, 0.055574, 0.11724100000000015], "xyz": [7.298552489051999, 0.35105317764, 1.2660275247050017], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.17391100000000015, 0.944426, 0.8827589999999998], "xyz": [1.5365155109480013, 5.96580682236, 9.532477475294998], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6739110000000001, 0.944426, 0.6172410000000002], "xyz": [5.954049510948001, 5.96580682236, 6.665280024705002], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.17391100000000015, 0.555574, 0.8827589999999998], "xyz": [1.5365155109480013, 3.50948317764, 9.532477475294998], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.32608899999999985, 0.055574, 0.38275899999999985], "xyz": [2.8810184890519985, 0.35105317764, 4.133224975294999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8260889999999999, 0.444426, 0.11724100000000015], "xyz": [7.298552489051999, 2.80737682236, 1.2660275247050017], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.32608899999999985, 0.444426, 0.38275899999999985], "xyz": [2.8810184890519985, 2.80737682236, 4.133224975294999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6739110000000001, 0.555574, 0.6172410000000002], "xyz": [5.954049510948001, 3.50948317764, 6.665280024705002], "properties": {}, "label": "O"}]} | false | 62 | orthorhombic | -4.938548 | -5.232977 | -1.250626 | 0.125474 | false | null | AVAILABLE | null | 2.7817 | 5.0635 | 2.2818 | 5.06344 | false | false | None | null | null | false | NM | 0.000011 | 0 | 0.000003 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Tl+",
"S2+",
"O2-"
] | true | 3,133 |
mp-1175970 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.901534, 0.0, 0.0], [0.3078540000000002, 5.901606, 0.0], [2.878478, 0.12075900000000078, 8.155783]], "pbc": [true, true, true], "a": 5.901534, "b": 5.909630061564937, "c": 8.649682923417135, "alpha": 88.2076064325993, "beta": 70.56214618568647, "gamma": 87.01390403151905, "volume": 284.0539203584776}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.122838, 0.2488300000000001, 0.253857], "xyz": [1.5322577339580001, 1.4991521384430007, 2.070402605031], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25167000000000006, 0.006778000000000062, 0.509184], "xyz": [2.953000638144, 0.10148963612400076, 4.152794211072], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.622232, 0.2525860000000001, 0.252239], "xyz": [4.475947326574, 1.5211231825170008, 2.0572065481369997], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7371269999999999, 0.008229000000000153, 0.510907], "xyz": [5.823347942929999, 0.11026093418700131, 4.166846625181], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.8777779999999998, 0.7502800000000001, 0.745801], "xyz": [7.5579851814499985, 4.517919132639001, 6.082591117183], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.376339, 0.7464600000000001, 0.747853], "xyz": [4.6034565086, 4.495622795187002, 6.0993267838989995], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.500343, 0.493429, 0.992553], "xyz": [5.961737291862, 3.031883254701001, 8.095046883999], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.011670999999999987, 0.494506, 0.986064], "xyz": [3.0594759840299997, 3.037455679212001, 8.042124008112], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.37459599999999993, 0.25014100000000006, 0.746171], "xyz": [4.435534745416, 1.5663404902350009, 6.0856087568929995], "properties": {}, "label": "Li"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.004353999999999969, 0.00693200000000016, 0.998744], "xyz": [2.9026919545959995, 0.16151725948800172, 8.145539336552], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.125965, 0.7475730000000002, 0.251338], "xyz": [1.6970009722160002, 4.442232627780001, 2.049858187654], "properties": {}, "label": "Mn"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.250908, 0.494641, 0.500088], "xyz": [3.0725116093500002, 2.9795664202380006, 4.078609208904], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.500537, 0.0022810000000000885, 0.995723], "xyz": [5.820805088326, 0.1337040770430013, 8.120900716109], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.627908, 0.750974, 0.252417], "xyz": [4.663387541994, 4.4624342887470005, 2.058658277511], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.7408079999999999, 0.4913740000000001, 0.504328], "xyz": [5.974872103651999, 2.960797891596001, 4.113189728824], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.8731989999999998, 0.25729800000000014, 0.747655], "xyz": [7.384532274847999, 1.6087574907330013, 6.097711938864999], "properties": {}, "label": "Co"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.895837, 0.989322, 0.240035], "xyz": [6.282314715676001, 5.867575037697001, 1.957673372405], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.022263000000000033, 0.7376500000000001, 0.485037], "xyz": [1.7546426882280004, 4.411892248983001, 3.9558565189709998], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.372092, 0.966842, 0.237536], "xyz": [3.1773019164039997, 5.7346051580760005, 1.937292070688], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.525622, 0.7404930000000001, 0.485021], "xyz": [4.726062114208, 4.428668582697001, 3.9557260264429996], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.638806, 0.49472000000000005, 0.7411], "xyz": [6.055476905083999, 3.009137015220001, 6.0442507813], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.12522600000000006, 0.49208700000000005, 0.730752], "xyz": [2.993970003438, 2.992348472490001, 5.9598547388159995], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.24190299999999998, 0.21538500000000005, 0.001915], "xyz": [1.4994181983619999, 1.2713486617950003, 0.015618324445], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.767796, 0.24434600000000006, 0.003916], "xyz": [4.617669212396, 1.4425067119200004, 0.031938046228], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.362908, 0.5120760000000001, 0.255536], "xyz": [3.034913299984, 3.052929065880001, 2.084096164688], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.489453, 0.2669420000000001, 0.493946], "xyz": [4.3925153775579995, 1.635034933866001, 4.028516389718], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.881651, 0.5318270000000002, 0.260691], "xyz": [6.11721173019, 3.1701141986310013, 2.126139226053], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.977346, 0.25730700000000006, 0.502555], "xyz": [7.293647149232, 1.579212574287001, 4.098729525564999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.10324599999999995, 0.0067430000000001655, 0.767572], "xyz": [2.8208247543019995, 0.13248575640600158, 6.260150668876], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6223919999999998, 0.007476000000000149, 0.77071], "xyz": [5.893840845211999, 0.1371905753460015, 6.28574351593], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.749836, 0.782065, 0.016822], "xyz": [4.71436624385, 4.617470904288001, 0.13719658162599999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.22534500000000002, 0.7524090000000001, 0.011934], "xyz": [1.595865055968, 4.441862606760001, 0.09733111432199999], "properties": {}, "label": "O"}]} | false | 1 | triclinic | -5.816915 | -6.520603 | -1.820364 | 0.086064 | false | null | AVAILABLE | null | 0.5367 | 3.2112 | 2.6745 | 3.211178 | false | false | None | null | null | true | FM | 11.999994 | 0.042245 | 11.999994 | 5 | 7 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"O2-",
"Mn4+",
"Co3+",
"Li+"
] | true | 10,584 |
mp-1184565 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.354465665657407, 0.0, 0.0], [-1.6772328328287034, 2.9050524825819912, 0.0], [0.0, 0.0, 5.876323]], "pbc": [true, true, true], "a": 3.354465665657407, "b": 3.354465665657407, "c": 5.876323, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 57.26417300843065}, "properties": {}, "sites": [{"species": [{"element": "Ge", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.3627309999999999], "xyz": [0.0, 1.9367016550546607, 2.1315245181129994], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.6666666666666667, 0.3333333333333333, 0.8627309999999999], "xyz": [1.6772328328287038, 0.9683508275273304, 5.069686018113], "properties": {}, "label": "Ge"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.012267999999999724], "xyz": [0.0, 1.9367016550546607, 0.07209073056399838], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.6666666666666667, 0.3333333333333333, 0.5122679999999997], "xyz": [1.6772328328287038, 0.9683508275273304, 3.0102522305639985], "properties": {}, "label": "B"}]} | false | 186 | hexagonal | -5.100993 | -10.058949 | 0.550217 | 0.550217 | false | null | AVAILABLE | null | 0 | null | null | 5.484804 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0.000666 | 0.000012 | 0.000333 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"B3-",
"Ge3+"
] | true | 14,306 |
mp-26680 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.104062, 0.0, 0.0], [0.0, 5.274246, 0.0], [-0.18657799999999794, 0.0, 19.298227]], "pbc": [true, true, true], "a": 8.104062, "b": 5.274246, "c": 19.299128910228383, "alpha": 90.0, "beta": 90.553926476728, "gamma": 90.0, "volume": 824.8605771201544}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.00029699999999976967, 0.0, 0.33360999999999996], "xyz": [-0.059837380166001174, 0.0, 6.43808150947], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.9997030000000002, 0.0, 0.66639], "xyz": [7.9773213801660035, 0.0, 12.860145490530002], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5002969999999998, 0.5, 0.33360999999999996], "xyz": [3.9921936198339987, 2.637123, 6.43808150947], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.49970300000000023, 0.5, 0.66639], "xyz": [3.925290380166004, 2.637123, 12.860145490530002], "properties": {}, "label": "Li"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.998386, 0.0, 0.833717], "xyz": [7.935428793506003, 0.0, 16.089259919759], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.0016140000000000043, 0.0, 0.16628299999999996], "xyz": [-0.017944793505999614, 0.0, 3.2089670802409995], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [-0.09328899999999897, 0.0, 9.6491135], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [4.052031, 2.637123, 0.0], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.498386, 0.5, 0.833717], "xyz": [3.883397793506002, 2.637123, 16.089259919759], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.501614, 0.5, 0.16628299999999996], "xyz": [4.034086206494001, 2.637123, 3.2089670802409995], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [3.9587420000000013, 2.637123, 9.6491135], "properties": {}, "label": "Ni"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.35419599999999984, 0.0, 0.08338599999999996], "xyz": [2.8548683510439994, 0.0, 1.6092019566219993], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.35656199999999993, 0.0, 0.41867699999999997], "xyz": [2.8114846375380007, 0.0, 8.079723785679], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.6445299999999998, 0.0, 0.24796200000000002], "xyz": [5.177046826824, 0.0, 4.785226963374001], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.6434380000000001, 0.0, 0.581323], "xyz": [5.105999362462002, 0.0, 11.218503214321], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.6458040000000002, 0.0, 0.916614], "xyz": [5.062615648956004, 0.0, 17.689025043378003], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.3554700000000002, 0.0, 0.752038], "xyz": [2.7404371731760033, 0.0, 14.513000036626], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.8541959999999998, 0.5, 0.08338599999999996], "xyz": [6.906899351043999, 2.637123, 1.6092019566219993], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.8565619999999999, 0.5, 0.41867699999999997], "xyz": [6.863515637538001, 2.637123, 8.079723785679], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.14452999999999983, 0.5, 0.24796200000000002], "xyz": [1.1250158268239994, 2.637123, 4.785226963374001], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.14343800000000018, 0.5, 0.581323], "xyz": [1.0539683624620027, 2.637123, 11.218503214321], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.14580400000000004, 0.5, 0.916614], "xyz": [1.0105846489560024, 2.637123, 17.689025043378003], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.8554700000000002, 0.5, 0.752038], "xyz": [6.792468173176004, 2.637123, 14.513000036626], "properties": {}, "label": "P"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7436149999999999, 0.0, 0.316816], "xyz": [5.9671911684820005, 0.0, 6.113987085232], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.46446449999999984, 0.23859550000000002, 0.754083], "xyz": [3.623353806825001, 1.258411361493, 14.552464910841], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.2466919999999999, 0.0, 0.016487999999999947], "xyz": [1.9961309648399994, 0.0, 0.318189166775999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.536133, 0.24121899999999993, 0.916849], "xyz": [4.173791219524002, 1.2722483458739995, 17.693560126723], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.46611599999999986, 0.23832400000000006, 0.42020499999999994], "xyz": [3.699031954702, 1.2569794037040003, 8.109211476534998], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5355355000000002, 0.23859550000000002, 0.24591700000000005], "xyz": [4.294130193175002, 1.258411361493, 4.745762089159001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.46611599999999986, 0.7616759999999999, 0.42020499999999994], "xyz": [3.699031954702, 4.0172665962959995, 8.109211476534998], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.46386700000000003, 0.24121899999999993, 0.08315099999999997], "xyz": [3.7436927804760005, 1.2722483458739995, 1.6046668732769995], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.2559109999999999, 0.0, 0.350248], "xyz": [2.0085700391379997, 0.0, 6.759165410296], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.2563850000000001, 0.0, 0.683184], "xyz": [1.9502928315180024, 0.0, 13.184239914768002], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.25033799999999984, 0.0, 0.15037500000000004], "xyz": [2.0006980062059996, 0.0, 2.901970885125001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.46446449999999984, 0.7614045, 0.754083], "xyz": [3.623353806825001, 4.015834638507, 14.552464910841], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7496620000000002, 0.0, 0.849625], "xyz": [5.9167859937940035, 0.0, 16.396256114875], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.536133, 0.758781, 0.916849], "xyz": [4.173791219524002, 4.001997654126, 17.693560126723], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5355355000000002, 0.7614045, 0.24591700000000005], "xyz": [4.294130193175002, 4.015834638507, 4.745762089159001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7530039999999999, 0.0, 0.515212], "xyz": [6.0062638777120005, 0.0, 9.942678129124001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5338840000000001, 0.7616759999999999, 0.5797950000000001], "xyz": [4.218452045298003, 4.0172665962959995, 11.189015523465002], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.24455799999999983, 0.0, 0.817716], "xyz": [1.8293453787480005, 0.0, 15.780468989532], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7533080000000001, 0.0, 0.983512], "xyz": [5.921353035160004, 0.0, 18.980037833224003], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5338840000000001, 0.23832400000000006, 0.5797950000000001], "xyz": [4.218452045298003, 1.2569794037040003, 11.189015523465002], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7440890000000001, 0.0, 0.649752], "xyz": [5.908913960862003, 0.0, 12.539061589704], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7554420000000002, 0.0, 0.182284], "xyz": [6.088138621252003, 0.0, 3.517758010468], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.46386700000000003, 0.758781, 0.08315099999999997], "xyz": [3.7436927804760005, 4.001997654126, 1.6046668732769995], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.2469960000000001, 0.0, 0.484788], "xyz": [1.911220122288002, 0.0, 9.355548870876], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.24361499999999991, 0.5, 0.316816], "xyz": [1.915160168482, 2.637123, 6.113987085232], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9644644999999998, 0.7385955, 0.754083], "xyz": [7.675384806825001, 3.8955343614929996, 14.552464910841], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7466919999999999, 0.5, 0.016487999999999947], "xyz": [6.048161964839999, 2.637123, 0.318189166775999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.03613299999999997, 0.741219, 0.916849], "xyz": [0.12176021952400165, 3.909371345874, 17.693560126723], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9661159999999999, 0.7383240000000001, 0.42020499999999994], "xyz": [7.751062954702, 3.894102403704, 8.109211476534998], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.035535500000000164, 0.7385955, 0.24591700000000005], "xyz": [0.24209919317500186, 3.8955343614929996, 4.745762089159001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9661159999999999, 0.261676, 0.42020499999999994], "xyz": [7.751062954702, 1.380143596296, 8.109211476534998], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.963867, 0.741219, 0.08315099999999997], "xyz": [7.795723780476001, 3.909371345874, 1.6046668732769995], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7559109999999999, 0.5, 0.350248], "xyz": [6.0606010391380005, 2.637123, 6.759165410296], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7563850000000001, 0.5, 0.683184], "xyz": [6.0023238315180025, 2.637123, 13.184239914768002], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7503379999999998, 0.5, 0.15037500000000004], "xyz": [6.0527290062059995, 2.637123, 2.901970885125001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9644644999999998, 0.26140450000000004, 0.754083], "xyz": [7.675384806825001, 1.3787116385070002, 14.552464910841], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.24966200000000027, 0.5, 0.849625], "xyz": [1.8647549937940044, 2.637123, 16.396256114875], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.03613299999999997, 0.2587809999999999, 0.916849], "xyz": [0.12176021952400165, 1.3648746541259995, 17.693560126723], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.035535500000000164, 0.26140450000000004, 0.24591700000000005], "xyz": [0.24209919317500186, 1.3787116385070002, 4.745762089159001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.2530039999999998, 0.5, 0.515212], "xyz": [1.9542328777119995, 2.637123, 9.942678129124001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.033884000000000025, 0.261676, 0.5797950000000001], "xyz": [0.1664210452980014, 1.380143596296, 11.189015523465002], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7445579999999998, 0.5, 0.817716], "xyz": [5.8813763787480005, 2.637123, 15.780468989532], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.2533080000000001, 0.5, 0.983512], "xyz": [1.8693220351600028, 2.637123, 18.980037833224003], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.033884000000000025, 0.7383240000000001, 0.5797950000000001], "xyz": [0.1664210452980014, 3.894102403704, 11.189015523465002], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.24408900000000022, 0.5, 0.649752], "xyz": [1.8568829608620032, 2.637123, 12.539061589704], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.25544200000000017, 0.5, 0.182284], "xyz": [2.0361076212520017, 2.637123, 3.517758010468], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.963867, 0.2587809999999999, 0.08315099999999997], "xyz": [7.795723780476001, 1.3648746541259995, 1.6046668732769995], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7469960000000001, 0.5, 0.484788], "xyz": [5.9632511222880025, 2.637123, 9.355548870876], "properties": {}, "label": "O"}]} | false | 12 | monoclinic | -6.183379 | -6.923712 | -1.971336 | 0.144029 | false | null | AVAILABLE | AVAILABLE | 0 | null | null | 1.881053 | false | true | None | null | null | true | FM | 15.663234 | 0.037978 | 7.831617 | 24 | 12 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Ni4+",
"O2-",
"P5+",
"Li+"
] | true | 22,639 |
mp-978557 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.47087654, 0.0, 0.0], [0.0, 7.47087654, 0.0], [0.0, 0.0, 7.47087654]], "pbc": [true, true, true], "a": 7.47087654, "b": 7.47087654, "c": 7.47087654, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 416.9794753814358}, "properties": {}, "sites": [{"species": [{"element": "Sm", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Sm"}, {"species": [{"element": "Sm", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 3.73543827, 3.73543827], "properties": {}, "label": "Sm"}, {"species": [{"element": "Sm", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [3.73543827, 0.0, 3.73543827], "properties": {}, "label": "Sm"}, {"species": [{"element": "Sm", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [3.73543827, 3.73543827, 0.0], "properties": {}, "label": "Sm"}, {"species": [{"element": "Dy", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 3.73543827, 0.0], "properties": {}, "label": "Dy"}, {"species": [{"element": "Dy", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 3.73543827], "properties": {}, "label": "Dy"}, {"species": [{"element": "Dy", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [3.73543827, 3.73543827, 3.73543827], "properties": {}, "label": "Dy"}, {"species": [{"element": "Dy", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [3.73543827, 0.0, 0.0], "properties": {}, "label": "Dy"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.75, 0.75, 0.25], "xyz": [5.603157405, 5.603157405, 1.867719135], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.25, 0.75, 0.25], "xyz": [1.867719135, 5.603157405, 1.867719135], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.75, 0.25, 0.75], "xyz": [5.603157405, 1.867719135, 5.603157405], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.25, 0.25, 0.75], "xyz": [1.867719135, 1.867719135, 5.603157405], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.25, 0.75, 0.75], "xyz": [1.867719135, 5.603157405, 5.603157405], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [5.603157405, 5.603157405, 5.603157405], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [1.867719135, 1.867719135, 1.867719135], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.75, 0.25, 0.25], "xyz": [5.603157405, 1.867719135, 1.867719135], "properties": {}, "label": "Hg"}]} | false | 225 | cubic | -40.685165 | -40.685165 | -0.572579 | 0 | true | -0.086766 | null | AVAILABLE | 0 | null | null | 3.646243 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0.000107 | 0.000001 | 0.000107 | 0 | 0 | null | AVAILABLE | AVAILABLE | 1.165 | 0.363 | null | null | null | null | null | [] | true | 1,663 |
mp-28185 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[9.80181926, 0.0, 0.0], [0.0, 5.80553271, 0.0], [0.0, 0.0, 10.45814511]], "pbc": [true, true, true], "a": 9.80181926, "b": 5.80553271, "c": 10.45814511, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 595.1184710751427}, "properties": {}, "sites": [{"species": [{"element": "Ta", "occu": 1}], "abc": [0.5, 0.39332302, 0.25], "xyz": [4.90090963, 2.283449658205984, 2.6145362775], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.0, 0.60667698, 0.25], "xyz": [0.0, 3.5220830517940156, 2.6145362775], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.5, 0.60667698, 0.75], "xyz": [4.90090963, 3.5220830517940156, 7.8436088325], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.0, 0.39332302, 0.75], "xyz": [0.0, 2.283449658205984, 7.8436088325], "properties": {}, "label": "Ta"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.75, 0.0, 0.46274348], "xyz": [7.351364445, 0.0, 4.839438462546383], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.25, 0.0, 0.037256520000000015], "xyz": [2.450454815, 0.0, 0.38963409245361735], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.25, 0.0, 0.53725652], "xyz": [2.450454815, 0.0, 5.618706647453617], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.75, 0.0, 0.96274348], "xyz": [7.351364445, 0.0, 10.068511017546383], "properties": {}, "label": "Cl"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.35134842, 0.11034286, 0.9338037800000001], "xyz": [3.4438537101265694, 0.6405990830449506, 9.765855435506516], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.64865158, 0.11034286, 0.5661962199999999], "xyz": [6.357965549873431, 0.6405990830449506, 5.921362229493483], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.85134842, 0.88965714, 0.5661962199999999], "xyz": [8.344763340126569, 5.164933626955049, 5.921362229493483], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.14865158, 0.88965714, 0.9338037800000001], "xyz": [1.457055919873431, 5.164933626955049, 9.765855435506516], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.64865158, 0.88965714, 0.06619621999999992], "xyz": [6.357965549873431, 5.164933626955049, 0.6922896744934833], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.35134842, 0.88965714, 0.4338037800000001], "xyz": [3.4438537101265694, 5.164933626955049, 4.536782880506517], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.14865158, 0.11034286, 0.4338037800000001], "xyz": [1.457055919873431, 0.6405990830449506, 4.536782880506517], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.85134842, 0.11034286, 0.06619621999999992], "xyz": [8.344763340126569, 0.6405990830449506, 0.6922896744934833], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.87932886, 0.61516261, 0.81314887], "xyz": [8.619022555821843, 3.5713466543239734, 8.504028878492527], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.12067114000000001, 0.61516261, 0.68685113], "xyz": [1.1827967041781566, 3.5713466543239734, 7.183188786507475], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.37932886, 0.38483738999999995, 0.68685113], "xyz": [3.7181129258218437, 2.2341860556760262, 7.183188786507475], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.62067114, 0.38483738999999995, 0.81314887], "xyz": [6.0837063341781565, 2.2341860556760262, 8.504028878492527], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.12067114000000001, 0.38483738999999995, 0.18685112999999998], "xyz": [1.1827967041781566, 2.2341860556760262, 1.954116231507474], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.87932886, 0.38483738999999995, 0.31314887], "xyz": [8.619022555821843, 2.2341860556760262, 3.274956323492526], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.62067114, 0.61516261, 0.31314887], "xyz": [6.0837063341781565, 3.5713466543239734, 3.274956323492526], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.37932886, 0.61516261, 0.18685112999999998], "xyz": [3.7181129258218437, 3.5713466543239734, 1.954116231507474], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.88371915, 0.14145992, 0.8177438300000001], "xyz": [8.66205538490083, 0.821250192713983, 8.552083636947172], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.11628084999999999, 0.14145992, 0.6822561699999999], "xyz": [1.139763875099171, 0.821250192713983, 7.135134028052828], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.3837191500000001, 0.85854008, 0.6822561699999999], "xyz": [3.7611457549008303, 4.984282517286017, 7.135134028052828], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.61628085, 0.85854008, 0.8177438300000001], "xyz": [6.040673505099171, 4.984282517286017, 8.552083636947172], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.11628084999999999, 0.85854008, 0.18225616999999994], "xyz": [1.139763875099171, 4.984282517286017, 1.906061473052828], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.88371915, 0.85854008, 0.31774382999999995], "xyz": [8.66205538490083, 4.984282517286017, 3.323011081947171], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.61628085, 0.14145992, 0.31774382999999995], "xyz": [6.040673505099171, 0.821250192713983, 3.323011081947171], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.3837191500000001, 0.14145992, 0.18225616999999994], "xyz": [3.7611457549008303, 0.821250192713983, 1.906061473052828], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.09818587, 0.36666497, 0.90537597], "xyz": [0.9624001516258561, 2.1286854769461683, 9.468553273367007], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.90181413, 0.36666497, 0.59462403], "xyz": [8.839419108374145, 2.1286854769461683, 6.218664391632993], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.59818587, 0.63333503, 0.59462403], "xyz": [5.863309781625857, 3.6768472330538313, 6.218664391632993], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.40181413, 0.63333503, 0.90537597], "xyz": [3.9385094783741437, 3.6768472330538313, 9.468553273367007], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.90181413, 0.63333503, 0.09462402999999997], "xyz": [8.839419108374145, 3.6768472330538313, 0.989591836632993], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.09818587, 0.63333503, 0.40537597000000014], "xyz": [0.9624001516258561, 3.6768472330538313, 4.239480718367008], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.40181413, 0.36666497, 0.40537597000000014], "xyz": [3.9385094783741437, 2.1286854769461683, 4.239480718367008], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.59818587, 0.36666497, 0.09462402999999997], "xyz": [5.863309781625857, 2.1286854769461683, 0.989591836632993], "properties": {}, "label": "F"}]} | false | 54 | orthorhombic | -10.278833 | -5.445146 | -2.544417 | 0 | true | -0.016437 | null | AVAILABLE | 3.3874 | 0.0274 | -3.36 | -3.331364 | false | false | None | AVAILABLE | AVAILABLE | false | NM | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"F-",
"Ta5+",
"Cl3+"
] | false | 24,033 |
mp-1037799 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.554402, 0.0, 0.0], [0.0, 8.554402, 0.0], [0.0, 0.0, 8.514555]], "pbc": [true, true, true], "a": 8.554402, "b": 8.554402, "c": 8.514555, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 623.0763481951559}, "properties": {}, "sites": [{"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 4.277201, 0.0], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [4.277201, 0.0, 0.0], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 4.2572775], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 4.277201, 4.2572775], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [4.277201, 0.0, 4.2572775], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [4.277201, 4.277201, 4.2572775], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.24942600000000023, 0.24942600000000023, 0.0], "xyz": [2.133690273252002, 2.133690273252002, 0.0], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.24942600000000023, 0.7505739999999997, 0.0], "xyz": [2.133690273252002, 6.420711726747998, 0.0], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.7505739999999997, 0.24942600000000023, 0.0], "xyz": [6.420711726747998, 2.133690273252002, 0.0], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.7505739999999997, 0.7505739999999997, 0.0], "xyz": [6.420711726747998, 6.420711726747998, 0.0], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.24992800000000023, 0.24992800000000023, 0.5], "xyz": [2.137984583056002, 2.137984583056002, 4.2572775], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.24992800000000023, 0.7500719999999997, 0.5], "xyz": [2.137984583056002, 6.416417416943998, 4.2572775], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.7500719999999997, 0.24992800000000023, 0.5], "xyz": [6.416417416943998, 2.137984583056002, 4.2572775], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.7500719999999997, 0.7500719999999997, 0.5], "xyz": [6.416417416943998, 6.416417416943998, 4.2572775], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.2510580000000002, 0.250129], "xyz": [0.0, 2.147651057316002, 2.129737127595], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.7489419999999998, 0.250129], "xyz": [0.0, 6.406750942683998, 2.129737127595], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.24866800000000022, 0.250502], "xyz": [4.277201, 2.127206036536002, 2.13291305661], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.7513319999999998, 0.250502], "xyz": [4.277201, 6.427195963463998, 2.13291305661], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.2510580000000002, 0.749871], "xyz": [0.0, 2.147651057316002, 6.384817872405], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.7489419999999998, 0.749871], "xyz": [0.0, 6.406750942683998, 6.384817872405], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.24866800000000022, 0.749498], "xyz": [4.277201, 2.127206036536002, 6.38164194339], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.7513319999999998, 0.749498], "xyz": [4.277201, 6.427195963463998, 6.38164194339], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.2510580000000002, 0.0, 0.250129], "xyz": [2.147651057316002, 0.0, 2.129737127595], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.24866800000000022, 0.5, 0.250502], "xyz": [2.127206036536002, 4.277201, 2.13291305661], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.7489419999999998, 0.0, 0.250129], "xyz": [6.406750942683998, 0.0, 2.129737127595], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.7513319999999998, 0.5, 0.250502], "xyz": [6.427195963463998, 4.277201, 2.13291305661], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.2510580000000002, 0.0, 0.749871], "xyz": [2.147651057316002, 0.0, 6.384817872405], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.24866800000000022, 0.5, 0.749498], "xyz": [2.127206036536002, 4.277201, 6.38164194339], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.7489419999999998, 0.0, 0.749871], "xyz": [6.406750942683998, 0.0, 6.384817872405], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.7513319999999998, 0.5, 0.749498], "xyz": [6.427195963463998, 4.277201, 6.38164194339], "properties": {}, "label": "Mg"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [4.277201, 4.277201, 0.0], "properties": {}, "label": "Ti"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Fe"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.0, 0.25179], "xyz": [0.0, 0.0, 2.14387980345], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.5, 0.251462], "xyz": [0.0, 4.277201, 2.14108702941], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.0, 0.251462], "xyz": [4.277201, 0.0, 2.14108702941], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.5, 0.253319], "xyz": [4.277201, 4.277201, 2.156898558045], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.0, 0.74821], "xyz": [0.0, 0.0, 6.37067519655], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.5, 0.7485379999999999], "xyz": [0.0, 4.277201, 6.373467970589999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.0, 0.7485379999999999], "xyz": [4.277201, 0.0, 6.373467970589999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.5, 0.7466809999999999], "xyz": [4.277201, 4.277201, 6.357656441954999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.24989300000000023, 0.24989300000000023, 0.249961], "xyz": [2.137685178986002, 2.137685178986002, 2.128306682355], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.24989300000000023, 0.7501069999999997, 0.249961], "xyz": [2.137685178986002, 6.416716821013997, 2.128306682355], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7501069999999997, 0.24989300000000023, 0.249961], "xyz": [6.416716821013997, 2.137685178986002, 2.128306682355], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7501069999999997, 0.7501069999999997, 0.249961], "xyz": [6.416716821013997, 6.416716821013997, 2.128306682355], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.24989300000000023, 0.24989300000000023, 0.750039], "xyz": [2.137685178986002, 2.137685178986002, 6.386248317645], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.24989300000000023, 0.7501069999999997, 0.750039], "xyz": [2.137685178986002, 6.416716821013997, 6.386248317645], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7501069999999997, 0.24989300000000023, 0.750039], "xyz": [6.416716821013997, 2.137685178986002, 6.386248317645], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7501069999999997, 0.7501069999999997, 0.750039], "xyz": [6.416716821013997, 6.416716821013997, 6.386248317645], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.2552850000000002, 0.0], "xyz": [0.0, 2.1838105145700015, 0.0], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.7447149999999998, 0.0], "xyz": [0.0, 6.370591485429998, 0.0], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.2445470000000002, 0.0], "xyz": [4.277201, 2.0919533458940016, 0.0], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.7554529999999998, 0.0], "xyz": [4.277201, 6.462448654105998, 0.0], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.2499610000000002, 0.5], "xyz": [0.0, 2.1382668783220016, 4.2572775], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.7500389999999998, 0.5], "xyz": [0.0, 6.416135121677998, 4.2572775], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.24992300000000023, 0.5], "xyz": [4.277201, 2.137941811046002, 4.2572775], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.7500769999999998, 0.5], "xyz": [4.277201, 6.416460188953998, 4.2572775], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.2552850000000002, 0.0, 0.0], "xyz": [2.1838105145700015, 0.0, 0.0], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.2445470000000002, 0.5, 0.0], "xyz": [2.0919533458940016, 4.277201, 0.0], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7447149999999998, 0.0, 0.0], "xyz": [6.370591485429998, 0.0, 0.0], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7554529999999998, 0.5, 0.0], "xyz": [6.462448654105998, 4.277201, 0.0], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.2499610000000002, 0.0, 0.5], "xyz": [2.1382668783220016, 0.0, 4.2572775], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.24992300000000023, 0.5, 0.5], "xyz": [2.137941811046002, 4.277201, 4.2572775], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7500389999999998, 0.0, 0.5], "xyz": [6.416135121677998, 0.0, 4.2572775], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7500769999999998, 0.5, 0.5], "xyz": [6.416460188953998, 4.277201, 4.2572775], "properties": {}, "label": "O"}]} | false | 123 | tetragonal | -6.069656 | -6.448406 | -2.95228 | 0.06208 | false | null | AVAILABLE | null | 0 | null | null | 8.511881 | false | true | None | null | null | true | FM | 5.983497 | 0.009603 | 5.983497 | 2 | 2 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Mg2+",
"Fe2+",
"O2-",
"Ti2+"
] | true | 2,642 |
mp-1307944 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[9.948821483791384, 0.0, 0.0], [0.0, 5.895180034092682, 0.0], [-3.0463330190399307, 0.0, 9.499041071681173]], "pbc": [true, true, true], "a": 9.948821483791384, "b": 5.895180034092682, "c": 9.97556645731854, "alpha": 90.0, "beta": 107.78099410299197, "gamma": 90.0, "volume": 557.1196496171716}, "properties": {}, "sites": [{"species": [{"element": "Ba", "occu": 1}], "abc": [0.62476175, 0.24211125, 0.124726], "xyz": [5.835686188518327, 1.427289407029222, 1.184777396706506], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.62476175, 0.75788875, 0.624726], "xyz": [4.3125196789983615, 4.46789062706346, 5.934297932547093], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.37523825, 0.24211125, 0.375274], "xyz": [2.5899687857530918, 1.427289407029222, 3.5647431391340807], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.87523825, 0.25788875, 0.875274], "xyz": [6.041213018128818, 1.5203006100171192, 8.314263674974667], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.12476175, 0.74211125, 0.124726], "xyz": [0.8612754466226353, 4.374879424075563, 1.184777396706506], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.12476175, 0.25788875, 0.624726], "xyz": [-0.66189106289733, 1.5203006100171192, 5.934297932547093], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.87523825, 0.74211125, 0.375274], "xyz": [7.564379527648784, 4.374879424075563, 3.5647431391340807], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.37523825, 0.75788875, 0.875274], "xyz": [1.0668022762331262, 4.46789062706346, 8.314263674974667], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.0, 0.23744900000000002, 0.25], "xyz": [-0.7615832547599827, 1.3998046039152734, 2.3747602679202933], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.5, 0.262551, 0.75], "xyz": [2.6896609776157443, 1.5477854131310678, 7.12428080376088], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.5, 0.737449, 0.25], "xyz": [4.212827487135709, 4.347394620961615, 2.3747602679202933], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.0, 0.762551, 0.75], "xyz": [-2.284749764279948, 4.4953754301774085, 7.12428080376088], "properties": {}, "label": "Ta"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.75, 0.25, 0.5], "xyz": [5.938449603323573, 1.4737950085231706, 4.7495205358405865], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.25, 0.25, 0.0], "xyz": [2.487205370947846, 1.4737950085231706, 0.0], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.25, 0.75, 0.5], "xyz": [0.9640388614278808, 4.421385025569512, 4.7495205358405865], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.75, 0.75, 0.0], "xyz": [7.461616112843538, 4.421385025569512, 0.0], "properties": {}, "label": "Mn"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8815405000000001, 0.465407, 0.1293820000000001], "xyz": [8.376148406562775, 2.743658054126973, 1.2290049319362546], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8751622499999998, 0.018992249999999933, 0.627201], "xyz": [6.7961698787283416, 0.11196273300249635, 5.957808059199503], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6248377500000002, 0.48100775000000007, 0.372799], "xyz": [5.080729327918805, 2.835627284043845, 3.5412330124816696], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6184594999999999, 0.034592999999999985, 0.8706179999999999], "xyz": [3.5007508000843712, 0.20393196291936808, 8.270036139744919], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.87400025, 0.23342774999999993, 0.37526500000000007], "xyz": [7.552090303649021, 1.3760986112031777, 3.5646576477644363], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3740002499999999, 0.26657225000000007, 0.8752650000000001], "xyz": [1.054513052233363, 1.5714914058431635, 8.314178183605023], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.62599975, 0.7334277499999999, 0.12473499999999993], "xyz": [5.84797541251809, 4.323688628249519, 1.1848628880761505], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.62599975, 0.26657225000000007, 0.6247349999999999], "xyz": [4.324808902998125, 1.5714914058431635, 5.934383423916737], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3751622499999998, 0.48100775000000007, 0.1272009999999999], "xyz": [3.3449256463526145, 2.835627284043845, 1.2082875233589159], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.38154050000000006, 0.034592999999999985, 0.6293820000000001], "xyz": [1.8785711551471174, 0.20393196291936808, 5.978525467776841], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6184594999999999, 0.965407, 0.3706179999999999], "xyz": [5.023917309604337, 5.691248071173314, 3.520515603904332], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6248377500000002, 0.5189922499999999, 0.872799], "xyz": [3.5575628183988397, 3.0595527500488373, 8.290753548322256], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.38154050000000006, 0.965407, 0.1293820000000001], "xyz": [3.401737664667083, 5.691248071173314, 1.2290049319362546], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3751622499999998, 0.5189922499999999, 0.627201], "xyz": [1.8217591368326487, 3.0595527500488373, 5.957808059199503], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.12483775000000019, 0.9810077500000001, 0.372799], "xyz": [0.10631858602311284, 5.783217301090186, 3.5412330124816696], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.11845949999999994, 0.534593, 0.8706179999999999], "xyz": [-1.4736599418113212, 3.1515219799657093, 8.270036139744919], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3740002499999999, 0.7334277499999999, 0.37526500000000007], "xyz": [2.577679561753328, 4.323688628249519, 3.5646576477644363], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8740002499999999, 0.7665722500000001, 0.8752650000000001], "xyz": [6.028923794129055, 4.519081422889505, 8.314178183605023], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.12599975000000008, 0.23342774999999993, 0.12473499999999993], "xyz": [0.8735646706223987, 1.3760986112031777, 1.1848628880761505], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.12599975000000008, 0.7665722500000001, 0.6247349999999999], "xyz": [-0.6496018388975666, 4.519081422889505, 5.934383423916737], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8751622499999998, 0.9810077500000001, 0.1272009999999999], "xyz": [8.319336388248308, 5.783217301090186, 1.2082875233589159], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8815405000000001, 0.534593, 0.6293820000000001], "xyz": [6.85298189704281, 3.1515219799657093, 5.978525467776841], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.11845949999999994, 0.4654069999999999, 0.3706179999999999], "xyz": [0.04950656770864437, 2.7436580541269726, 3.520515603904332], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.12483775000000019, 0.018992249999999933, 0.872799], "xyz": [-1.4168479234968525, 0.11196273300249635, 8.290753548322256], "properties": {}, "label": "O"}]} | false | 15 | monoclinic | -7.946373 | -8.525373 | -3.067325 | 0.007676 | false | null | AVAILABLE | null | 1.1315 | 3.8514 | 2.7199 | 3.851427 | false | false | None | null | null | true | FM | 16.000401 | 0.02872 | 4.0001 | 2 | 2 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Mn3+",
"Ta5+",
"O2-",
"Ba2+"
] | true | 17,707 |
mp-758489 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[19.072086, 0.0, 0.0], [0.0, 8.155258, 0.0], [0.0, 0.0, 5.556312]], "pbc": [true, true, true], "a": 19.072086, "b": 8.155258, "c": 5.556312, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 864.2164441809741}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.916813, 0.562593, 0.036685], "xyz": [17.485536381918, 4.588091063994, 0.20383330572000002], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.916055, 0.073411, 0.483011], "xyz": [17.471079740729998, 0.598685645038, 2.6837598154320004], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.749771, 0.93015, 0.998025], "xyz": [14.299696992305998, 7.5856132287, 5.5453382838000005], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.750229, 0.43015000000000003, 0.49802500000000016], "xyz": [14.308432007694, 3.5079842287000003, 2.767182283800001], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.583945, 0.573411, 0.9830110000000001], "xyz": [11.13704925927, 4.6763146450379995, 5.461915815432], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.583187, 0.06259300000000012, 0.536685], "xyz": [11.122592618081999, 0.510462063994001, 2.98198930572], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.4168129999999999, 0.937407, 0.036685], "xyz": [7.949493381917997, 7.644795936006, 0.20383330572000002], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.41605500000000006, 0.426589, 0.483011], "xyz": [7.935036740730001, 3.478943354962, 2.6837598154320004], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.24977099999999997, 0.56985, 0.998025], "xyz": [4.763653992305999, 4.6472737713, 5.5453382838000005], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25022900000000003, 0.06984999999999997, 0.49802500000000016], "xyz": [4.7723890076940005, 0.5696447712999997, 2.767182283800001], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.08394500000000005, 0.926589, 0.9830110000000001], "xyz": [1.6010062592700007, 7.556572354962, 5.461915815432], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.08318700000000001, 0.437407, 0.536685], "xyz": [1.586549618082, 3.5671669360059997, 2.98198930572], "properties": {}, "label": "Li"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.0008740000000000414, 0.248078, 0.985167], "xyz": [0.01666900316400079, 2.023140094124, 5.473895224104], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.999126, 0.751922, 0.4851670000000001], "xyz": [19.055416996835998, 6.132117905876, 2.695739224104001], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.833035, 0.75071, 0.509819], "xyz": [15.887715161009998, 6.12223373318, 2.832713427528], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.833125, 0.24847, 0.022365], "xyz": [15.88943164875, 2.02633695526, 0.12426691788], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.666875, 0.74847, 0.522365], "xyz": [12.718697351249999, 6.10396595526, 2.90242291788], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.666965, 0.25071, 0.009819000000000022], "xyz": [12.72041383899, 2.04460473318, 0.05455742752800012], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.500874, 0.251922, 0.985167], "xyz": [9.552712003164, 2.0544889058759996, 5.473895224104], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.49912599999999996, 0.748078, 0.4851670000000001], "xyz": [9.519373996835998, 6.100769094124, 2.695739224104001], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.33303499999999997, 0.74929, 0.509819], "xyz": [6.351672161009999, 6.11065326682, 2.832713427528], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.3331249999999999, 0.25153000000000003, 0.022365], "xyz": [6.3533886487499975, 2.0512920447400003, 0.12426691788], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.166875, 0.75153, 0.522365], "xyz": [3.1826543512499996, 6.12892104474, 2.90242291788], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.16696500000000003, 0.24929, 0.009819000000000022], "xyz": [3.1843708389900005, 2.03302426682, 0.05455742752800012], "properties": {}, "label": "Mn"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.917123, 0.903183, 0.985046], "xyz": [17.491448728578, 7.365690386213999, 5.473222910352], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.916676, 0.404503, 0.511069], "xyz": [17.482923506136, 3.298826326774, 2.839658817528], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.750351, 0.596126, 0.022119], "xyz": [14.310758802186, 4.8615613305080005, 0.122900065128], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.749649, 0.09612599999999993, 0.522119], "xyz": [14.297370197813999, 0.7839323305079995, 2.901056065128], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.583324, 0.9045030000000001, 0.011068999999999996], "xyz": [11.125205493863998, 7.376455326774001, 0.06150281752799998], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.582877, 0.40318299999999985, 0.4850460000000001], "xyz": [11.116680271421998, 3.288061386213999, 2.6950669103520006], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.41712300000000013, 0.596817, 0.985046], "xyz": [7.955405728578002, 4.8671966137860005, 5.473222910352], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.41667600000000005, 0.095497, 0.511069], "xyz": [7.946880506136, 0.7788026732259999, 2.839658817528], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.250351, 0.903874, 0.022119], "xyz": [4.774715802186, 7.371325669491999, 0.122900065128], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.249649, 0.40387399999999996, 0.522119], "xyz": [4.7613271978139995, 3.293696669492, 2.901056065128], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.08332399999999995, 0.5954969999999999, 0.011068999999999996], "xyz": [1.589162493863999, 4.856431673225999, 0.06150281752799998], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.08287699999999998, 0.09681700000000004, 0.4850460000000001], "xyz": [1.5806372714219994, 0.7895676137860004, 2.6950669103520006], "properties": {}, "label": "Si"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.011978000000000044, 0.98394, 0.480916], "xyz": [0.22844544610800083, 8.02428455652, 2.672119341792], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.988022, 0.016059999999999963, 0.980916], "xyz": [18.843640553891998, 0.1309734434799997, 5.4502753417920005], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.987142, 0.518837, 0.49695], "xyz": [18.826857118211997, 4.231249594946, 2.7612092484], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.919606, 0.28015, 0.748734], "xyz": [17.538804718116, 2.2846955287, 4.160199709008], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.913396, 0.279542, 0.273153], "xyz": [17.420367064056, 2.2797371318360002, 1.517723291736], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.916987, 0.772589, 0.211207], "xyz": [17.488854924882, 6.300662622961999, 1.173531988584], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.917037, 0.78778, 0.732076], "xyz": [17.489808529182, 6.4245491472400005, 4.067642663712], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.846581, 0.017034, 0.007407], "xyz": [16.146065637966, 0.13891666477200001, 0.041155602984000006], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.846076, 0.518286, 0.52004], "xyz": [16.136434234536, 4.226756047788, 2.88950449248], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.820485, 0.48059, 0.023108], "xyz": [15.64836048171, 3.91933544222, 0.128395257696], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.820461, 0.983519, 0.509346], "xyz": [15.647902751645999, 8.020851192902, 2.830085291952], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.748733, 0.226414, 0.296057], "xyz": [14.279900167037999, 1.846464584812, 1.644985061784], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.750173, 0.213664, 0.773699], "xyz": [14.307363970877999, 1.742485045312, 4.298913038088], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.751267, 0.726414, 0.796057], "xyz": [14.328228832962, 5.924093584812, 4.423141061784], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.749827, 0.713664, 0.27369900000000014], "xyz": [14.300765029122, 5.820114045312, 1.520757038088001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.679539, 0.48351900000000003, 0.009345999999999854], "xyz": [12.960226248354, 3.943222192902, 0.05192929195199919], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.679515, 0.9805900000000001, 0.523108], "xyz": [12.959768518289998, 7.99696444222, 2.906551257696], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.653924, 0.018286000000000024, 0.020039999999999836], "xyz": [12.471694765463997, 0.1491270477880002, 0.11134849247999909], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.653419, 0.517034, 0.507407], "xyz": [12.462063362033998, 4.216545664772, 2.8193116029840004], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.582963, 0.28778000000000015, 0.23207599999999995], "xyz": [11.118320470817999, 2.346920147240001, 1.2894866637119997], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.583013, 0.27258899999999997, 0.711207], "xyz": [11.119274075118, 2.223033622962, 3.951687988584], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.586604, 0.779542, 0.773153], "xyz": [11.187761935944, 6.357366131836, 4.295879291736], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.580394, 0.78015, 0.248734], "xyz": [11.069324281883999, 6.3623245287, 1.382043709008], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.512858, 0.018836999999999993, 0.99695], "xyz": [9.781271881788, 0.15362059494599994, 5.5393652484], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.511978, 0.51606, 0.480916], "xyz": [9.764488446108, 4.208602443479999, 2.672119341792], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.48802199999999996, 0.48394000000000004, 0.980916], "xyz": [9.307597553891998, 3.94665555652, 5.4502753417920005], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.48714199999999996, 0.981163, 0.49695], "xyz": [9.290814118212, 8.001637405054, 2.7612092484], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.4196059999999999, 0.21985, 0.748734], "xyz": [8.002761718115998, 1.7929334712999998, 4.160199709008], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.4133960000000001, 0.220458, 0.273153], "xyz": [7.884324064056002, 1.797891868164, 1.517723291736], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.416987, 0.727411, 0.211207], "xyz": [7.952811924881999, 5.9322243770380005, 1.173531988584], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.4170370000000001, 0.71222, 0.732076], "xyz": [7.953765529182001, 5.808337852759999, 4.067642663712], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.34658100000000003, 0.482966, 0.007407], "xyz": [6.610022637966, 3.938712335228, 0.041155602984000006], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.34607600000000005, 0.981714, 0.52004], "xyz": [6.6003912345360005, 8.006130952212, 2.88950449248], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.32048500000000013, 0.019409999999999983, 0.023108], "xyz": [6.112317481710002, 0.15829355777999987, 0.128395257696], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3204609999999999, 0.516481, 0.509346], "xyz": [6.111859751645998, 4.212035807097999, 2.830085291952], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.250173, 0.28633600000000003, 0.773699], "xyz": [4.771320970878, 2.335143954688, 4.298913038088], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.2487330000000001, 0.273586, 0.296057], "xyz": [4.743857167038001, 2.231164415188, 1.644985061784], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.24982700000000002, 0.786336, 0.27369900000000014], "xyz": [4.764722029122, 6.412772954688, 1.520757038088001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.251267, 0.773586, 0.796057], "xyz": [4.792185832962, 6.308793415188, 4.423141061784], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.179539, 0.016480999999999968, 0.009345999999999854], "xyz": [3.424183248354, 0.13440680709799974, 0.05192929195199919], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.17951499999999998, 0.5194099999999999, 0.523108], "xyz": [3.4237255182899995, 4.2359225577799995, 2.906551257696], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.15392399999999995, 0.481714, 0.020039999999999836], "xyz": [2.935651765463999, 3.9285019522119997, 0.11134849247999909], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.15341899999999997, 0.982966, 0.507407], "xyz": [2.926020362033999, 8.016341335228, 2.8193116029840004], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.08296300000000001, 0.21221999999999996, 0.23207599999999995], "xyz": [1.582277470818, 1.7307088527599996, 1.2894866637119997], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.083013, 0.22741100000000003, 0.711207], "xyz": [1.5832310751179999, 1.8545953770380001, 3.951687988584], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.08660400000000001, 0.720458, 0.773153], "xyz": [1.651718935944, 5.875520868164, 4.295879291736], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.08039399999999997, 0.71985, 0.248734], "xyz": [1.5332812818839991, 5.8705624712999995, 1.382043709008], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.012858000000000036, 0.481163, 0.99695], "xyz": [0.24522888178800067, 3.924008405054, 5.5393652484], "properties": {}, "label": "O"}]} | false | 33 | orthorhombic | -7.163996 | -7.794854 | -2.608381 | 0.052754 | false | null | AVAILABLE | null | 0 | 3.2146 | 3.2146 | 3.299145 | true | true | None | null | AVAILABLE | true | FM | 48.000578 | 0.055542 | 4.000048 | 12 | 3 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"O2-",
"Li+",
"Mn3+",
"Si4+"
] | true | 21,620 |
mp-766303 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[10.371577, 0.0, 0.0], [-0.9589789999999988, 11.174171, 0.0], [-5.013839999999998, -1.5729070000000003, 10.209068000000002]], "pbc": [true, true, true], "a": 10.371577, "b": 11.215245795776479, "c": 11.482059806710337, "alpha": 95.69014095495704, "beta": 115.8914340056771, "gamma": 94.9051644786496, "volume": 1183.1674291153383}, "properties": {}, "sites": [{"species": [{"element": "Ba", "occu": 1}], "abc": [0.692277, 0.390098, 0.23167299999999993], "xyz": [5.644337066567002, 3.994621675347, 2.365165410764], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.30772299999999997, 0.6099019999999999, 0.7683270000000001], "xyz": [-1.2455790665669988, 5.606642324652999, 7.843902589236002], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.795003, 0.818284, 0.11737599999999997], "xyz": [6.872213173855001, 8.959023810531999, 1.198299565568], "properties": {}, "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [-0.4794894999999994, 5.5870855, 0.0], "properties": {}, "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.799492, 0.789482, 0.611347], "xyz": [4.469700137526001, 7.860214893693, 6.241283094596001], "properties": {}, "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.593756, 0.113483, 0.7032009999999999], "xyz": [2.5236209575150013, 0.16200867228600013, 7.179026826668], "properties": {}, "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.40624400000000005, 0.886517, 0.29679900000000015], "xyz": [1.8751370424850011, 9.439255327714, 3.0300411733320023], "properties": {}, "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.20050800000000002, 0.21051799999999998, 0.388653], "xyz": [-0.07094213752599887, 1.7410491063069995, 3.967784905404001], "properties": {}, "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.20499699999999998, 0.181716, 0.8826240000000001], "xyz": [-2.4734551738549984, 0.6422401894679994, 9.010768434432002], "properties": {}, "label": "Ca"}, {"species": [{"element": "I", "occu": 1}], "abc": [0.878823, 0.087159, 0.24214899999999995], "xyz": [7.817100421050002, 0.593051713046, 2.472115607132], "properties": {}, "label": "I"}, {"species": [{"element": "I", "occu": 1}], "abc": [0.86316, 0.69846, 0.3712609999999999], "xyz": [6.4210786787400025, 7.2207524509329994, 3.790228794748], "properties": {}, "label": "I"}, {"species": [{"element": "I", "occu": 1}], "abc": [0.940052, 0.560676, 0.720474], "xyz": [5.599803832040003, 5.131850901677999, 7.355368058232001], "properties": {}, "label": "I"}, {"species": [{"element": "I", "occu": 1}], "abc": [0.917988, 0.22242799999999996, 0.8982469999999999], "xyz": [4.804012707584002, 1.0725895131589993, 9.170264703796], "properties": {}, "label": "I"}, {"species": [{"element": "I", "occu": 1}], "abc": [0.708433, 0.029326, 0.500725], "xyz": [4.808889356687001, -0.4599001188290001, 5.1119355743], "properties": {}, "label": "I"}, {"species": [{"element": "I", "occu": 1}], "abc": [0.475127, 0.817927, 0.060243999999999985], "xyz": [3.8413876717860016, 9.044897954208999, 0.615035092592], "properties": {}, "label": "I"}, {"species": [{"element": "I", "occu": 1}], "abc": [0.488586, 0.658972, 0.42585299999999987], "xyz": [2.3003082050140025, 6.6936386475409995, 4.347562235003999], "properties": {}, "label": "I"}, {"species": [{"element": "I", "occu": 1}], "abc": [0.662236, 0.857308, 0.8093689999999999], "xyz": [1.9882446306800032, 8.306644025984998, 8.262903158092001], "properties": {}, "label": "I"}, {"species": [{"element": "I", "occu": 1}], "abc": [0.314389, 0.459408, 0.029589999999999995], "xyz": [2.6717875714210004, 5.086961232637999, 0.30208632212000003], "properties": {}, "label": "I"}, {"species": [{"element": "I", "occu": 1}], "abc": [0.685611, 0.540592, 0.97041], "xyz": [1.7269704285790022, 4.514302767361999, 9.906981677880001], "properties": {}, "label": "I"}, {"species": [{"element": "I", "occu": 1}], "abc": [0.33776399999999995, 0.14269200000000004, 0.1906310000000001], "xyz": [2.4105133693199994, 1.2946199740150002, 1.9461648419080015], "properties": {}, "label": "I"}, {"species": [{"element": "I", "occu": 1}], "abc": [0.511414, 0.341028, 0.5741470000000002], "xyz": [2.0984497949860015, 2.9076253524589992, 5.861505764996003], "properties": {}, "label": "I"}, {"species": [{"element": "I", "occu": 1}], "abc": [0.5248729999999999, 0.18207300000000004, 0.939756], "xyz": [0.5573703282140006, 0.556366045791, 9.594032907408002], "properties": {}, "label": "I"}, {"species": [{"element": "I", "occu": 1}], "abc": [0.291567, 0.970674, 0.499275], "xyz": [-0.41013135668699796, 10.061164118829, 5.097132425700002], "properties": {}, "label": "I"}, {"species": [{"element": "I", "occu": 1}], "abc": [0.08201199999999997, 0.777572, 0.1017530000000001], "xyz": [-0.40525470758399973, 8.528674486841, 1.0388032962040012], "properties": {}, "label": "I"}, {"species": [{"element": "I", "occu": 1}], "abc": [0.059948, 0.43932400000000005, 0.27952600000000005], "xyz": [-1.2010458320399993, 4.469413098322001, 2.853699941768001], "properties": {}, "label": "I"}, {"species": [{"element": "I", "occu": 1}], "abc": [0.13683999999999996, 0.30154000000000003, 0.6287390000000002], "xyz": [-2.02232067874, 2.3805115490669997, 6.418839205252003], "properties": {}, "label": "I"}, {"species": [{"element": "I", "occu": 1}], "abc": [0.12117699999999998, 0.912841, 0.757851], "xyz": [-3.418342421049998, 9.008212286953999, 7.736952392868002], "properties": {}, "label": "I"}]} | false | 2 | triclinic | -3.282424 | -3.535091 | -1.89073 | 0.072177 | false | null | AVAILABLE | AVAILABLE | 3.3846 | 4.6743 | 1.2897 | 1.330758 | false | false | None | AVAILABLE | AVAILABLE | false | NM | 0.002608 | 0.000002 | 0.002608 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"I-",
"Ca2+",
"Ba2+"
] | true | 578 |
mp-554280 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[17.971432, 0.0, 0.0], [0.0, 6.958748, 0.0], [-1.7893489999999999, 0.0, 8.044177]], "pbc": [true, true, true], "a": 17.971432, "b": 6.958748, "c": 8.240785972899065, "alpha": 90.0, "beta": 102.54071311340657, "gamma": 90.0, "volume": 1005.9940486064901}, "properties": {}, "sites": [{"species": [{"element": "Rb", "occu": 1}], "abc": [0.0, 0.405762, 0.25], "xyz": [-0.44733724999999996, 2.823595505976, 2.01104425], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.0, 0.594238, 0.75], "xyz": [-1.34201175, 4.135152494024, 6.03313275], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.5, 0.905762, 0.25], "xyz": [8.53837875, 6.302969505976, 2.01104425], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.5, 0.09423800000000004, 0.75], "xyz": [7.64370425, 0.6557784940240003, 6.03313275], "properties": {}, "label": "Rb"}, {"species": [{"element": "Th", "occu": 1}], "abc": [0.15442249999999996, 0.9057105000000001, 0.533519], "xyz": [1.8205417688889995, 6.302611130454, 4.291721268862999], "properties": {}, "label": "Th"}, {"species": [{"element": "Th", "occu": 1}], "abc": [0.15442249999999996, 0.09428949999999992, 0.033519000000000077], "xyz": [2.7152162688889994, 0.6561368695459994, 0.2696327688630006], "properties": {}, "label": "Th"}, {"species": [{"element": "Th", "occu": 1}], "abc": [0.34557750000000004, 0.4057105000000001, 0.966481], "xyz": [4.481150731111001, 2.8232371304540007, 7.774544231137], "properties": {}, "label": "Th"}, {"species": [{"element": "Th", "occu": 1}], "abc": [0.34557750000000004, 0.5942894999999999, 0.46648100000000003], "xyz": [5.375825231111, 4.135510869546, 3.752455731137], "properties": {}, "label": "Th"}, {"species": [{"element": "Th", "occu": 1}], "abc": [0.6544224999999999, 0.4057105000000001, 0.533519], "xyz": [10.806257768889, 2.8232371304540007, 4.291721268862999], "properties": {}, "label": "Th"}, {"species": [{"element": "Th", "occu": 1}], "abc": [0.6544224999999999, 0.5942894999999999, 0.033519000000000077], "xyz": [11.700932268888998, 4.135510869546, 0.2696327688630006], "properties": {}, "label": "Th"}, {"species": [{"element": "Th", "occu": 1}], "abc": [0.8455775000000001, 0.9057105000000001, 0.966481], "xyz": [13.466866731111, 6.302611130454, 7.774544231137], "properties": {}, "label": "Th"}, {"species": [{"element": "Th", "occu": 1}], "abc": [0.8455775000000001, 0.09428949999999992, 0.46648100000000003], "xyz": [14.361541231111001, 0.6561368695459994, 3.752455731137], "properties": {}, "label": "Th"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.19188300000000003, 0.408428, 0.6822149999999999], "xyz": [2.227691558421001, 2.842147528144, 5.487858212054999], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.308117, 0.09157199999999999, 0.3177850000000001], "xyz": [4.968675441578999, 0.6372264718559999, 2.5563187879450004], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.0, 0.09480800000000002, 0.75], "xyz": [-1.34201175, 0.6597449803840001, 6.03313275], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.308117, 0.908428, 0.8177850000000001], "xyz": [4.0740009415789995, 6.321521528144, 6.578407287945001], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.0, 0.905192, 0.25], "xyz": [-0.44733724999999996, 6.299003019616, 2.01104425], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.19188300000000003, 0.591572, 0.1822149999999998], "xyz": [3.122366058421001, 4.116600471856, 1.4657697120549982], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.691883, 0.908428, 0.6822149999999999], "xyz": [11.213407558421, 6.321521528144, 5.487858212054999], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.808117, 0.591572, 0.3177850000000001], "xyz": [13.954391441579, 4.116600471856, 2.5563187879450004], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.5, 0.594808, 0.75], "xyz": [7.64370425, 4.139118980384, 6.03313275], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.808117, 0.408428, 0.8177850000000001], "xyz": [13.059716941579001, 2.842147528144, 6.578407287945001], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.5, 0.405192, 0.25], "xyz": [8.53837875, 2.819629019616, 2.01104425], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.691883, 0.09157199999999999, 0.1822149999999998], "xyz": [12.108082058421001, 0.6372264718559999, 1.4657697120549982], "properties": {}, "label": "P"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.35536599999999996, 0.906236, 0.34964399999999984], "xyz": [5.760800762355999, 6.3062679525280005, 2.8125982229879987], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.47264, 0.284418, 0.090558], "xyz": [8.331977753737998, 1.979193188664, 0.728464580766], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.345192, 0.257643, 0.4286859999999999], "xyz": [5.43652568953, 1.7928727109640001, 3.448426061421999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.2957965, 0.15229549999999997, 0.12961799999999996], "xyz": [5.083954846906001, 1.0597860060339999, 1.0426701343859996], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.35536599999999996, 0.09376399999999996, 0.8496439999999998], "xyz": [4.8661262623559995, 0.6524800474719997, 6.834686722987998], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.071496, 0.969185, 0.743277], "xyz": [-0.04509645440099974, 6.74431418038, 5.979051748029], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.428504, 0.530815, 0.25672300000000003], "xyz": [7.241463454401, 3.6938078196200004, 2.065125251971], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.428504, 0.46918499999999996, 0.756723], "xyz": [6.346788954401, 3.2649401803799996, 6.0872137519709995], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.20420349999999998, 0.6522954999999999, 0.37038200000000004], "xyz": [3.0070866530939995, 4.539160006033999, 2.9794183656140003], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.027359999999999995, 0.215582, 0.909442], "xyz": [-1.135610753738, 1.500180811336, 7.315712419233999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.276387, 0.5525610000000001, 0.16955599999999998], "xyz": [4.663675317139999, 3.8451327536280004, 1.3639384754119999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.14463400000000004, 0.593764, 0.6503560000000002], "xyz": [1.4355662376440008, 4.131854047471999, 5.231578777012001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.154808, 0.7576430000000001, 0.0713140000000001], "xyz": [2.65451581047, 5.2722467109640005, 0.5736624385780008], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.47264, 0.7155819999999999, 0.590558], "xyz": [7.4373032537379995, 4.9795548113359995, 4.750553080766], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.027359999999999995, 0.7844180000000001, 0.409442], "xyz": [-0.24093625373800004, 5.458567188664, 3.2936239192339998], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.345192, 0.7423569999999999, 0.9286859999999999], "xyz": [4.54185118953, 5.165875289035999, 7.470514561421998], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.20420349999999998, 0.3477045, 0.870382], "xyz": [2.1124121530939997, 2.419587993966, 7.001506865613999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.2957965, 0.8477045000000001, 0.629618], "xyz": [4.189280346906001, 5.898961993966001, 5.064758634386], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.223613, 0.9474389999999999, 0.830444], "xyz": [2.532691682860001, 6.5929892463719995, 6.680238524587999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.14463400000000004, 0.40623600000000004, 0.15035600000000016], "xyz": [2.330240737644001, 2.826893952528, 1.209490277012001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.223613, 0.05256100000000008, 0.330444], "xyz": [3.4273661828600006, 0.36575875362800053, 2.658150024588], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.071496, 0.030815000000000037, 0.24327699999999997], "xyz": [0.8495780455990001, 0.21443381962000024, 1.9569632480289996], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.154808, 0.242357, 0.5713140000000001], "xyz": [1.75984131047, 1.6865012890359998, 4.595750938578001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.276387, 0.4474389999999999, 0.669556], "xyz": [3.7690008171399993, 3.1136152463719995, 5.386026975412], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.855366, 0.40623600000000004, 0.34964399999999984], "xyz": [14.746516762356, 2.826893952528, 2.8125982229879987], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.97264, 0.7844180000000001, 0.090558], "xyz": [17.317693753738, 5.458567188664, 0.728464580766], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8451919999999999, 0.7576430000000001, 0.4286859999999999], "xyz": [14.422241689529999, 5.2722467109640005, 3.448426061421999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7957965, 0.6522954999999999, 0.12961799999999996], "xyz": [14.069670846906, 4.539160006033999, 1.0426701343859996], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.855366, 0.593764, 0.8496439999999998], "xyz": [13.851842262356001, 4.131854047471999, 6.834686722987998], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.571496, 0.46918499999999996, 0.743277], "xyz": [8.940619545599, 3.2649401803799996, 5.979051748029], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.928504, 0.030815000000000037, 0.25672300000000003], "xyz": [16.227179454401, 0.21443381962000024, 2.065125251971], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.928504, 0.969185, 0.756723], "xyz": [15.332504954401, 6.74431418038, 6.0872137519709995], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7042035, 0.15229549999999992, 0.37038200000000004], "xyz": [11.992802653094, 1.0597860060339994, 2.9794183656140003], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.52736, 0.7155819999999999, 0.909442], "xyz": [7.850105246262001, 4.9795548113359995, 7.315712419233999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7763869999999999, 0.05256100000000008, 0.16955599999999998], "xyz": [13.64939131714, 0.36575875362800053, 1.3639384754119999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.644634, 0.09376399999999996, 0.6503560000000002], "xyz": [10.421282237644, 0.6524800474719997, 5.231578777012001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6548080000000001, 0.25764300000000007, 0.0713140000000001], "xyz": [11.64023181047, 1.7928727109640004, 0.5736624385780008], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.97264, 0.21558199999999994, 0.590558], "xyz": [16.423019253737998, 1.5001808113359996, 4.750553080766], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.52736, 0.28441800000000006, 0.409442], "xyz": [8.744779746262001, 1.9791931886640004, 3.2936239192339998], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8451919999999999, 0.24235699999999993, 0.9286859999999999], "xyz": [13.52756718953, 1.6865012890359996, 7.470514561421998], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7042035, 0.8477045000000001, 0.870382], "xyz": [11.098128153094, 5.898961993966001, 7.001506865613999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7957965, 0.3477045000000001, 0.629618], "xyz": [13.174996346906, 2.4195879939660005, 5.064758634386], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7236130000000001, 0.4474389999999999, 0.830444], "xyz": [11.518407682860001, 3.1136152463719995, 6.680238524587999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.644634, 0.906236, 0.15035600000000016], "xyz": [11.315956737644, 6.3062679525280005, 1.209490277012001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7236130000000001, 0.5525610000000001, 0.330444], "xyz": [12.413082182860002, 3.8451327536280004, 2.658150024588], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.571496, 0.530815, 0.24327699999999997], "xyz": [9.835294045599001, 3.6938078196200004, 1.9569632480289996], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6548080000000001, 0.7423569999999999, 0.5713140000000001], "xyz": [10.745557310470002, 5.165875289035999, 4.595750938578001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7763869999999999, 0.9474389999999999, 0.669556], "xyz": [12.754716817139998, 6.5929892463719995, 5.386026975412], "properties": {}, "label": "O"}]} | false | 15 | monoclinic | -7.980064 | -8.438064 | -3.355739 | 0 | true | -0.044608 | null | AVAILABLE | 4.5745 | 6.8274 | 2.2529 | 2.338176 | false | false | None | AVAILABLE | AVAILABLE | false | NM | 0.001107 | 0.000002 | 0.000554 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Rb+",
"Th4+",
"P5+",
"O2-"
] | false | 5,577 |
mp-1399494 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.953287, 0.0, 0.0], [-2.3270650000000006, 4.529627, 0.0], [-0.010079000000000213, -2.751623000000001, 4.627022999999999]], "pbc": [true, true, true], "a": 4.953287, "b": 5.092421062064094, "c": 5.38338857625, "alpha": 116.98699944179873, "beta": 90.10727156156536, "gamma": 117.19152336347076, "volume": 103.8143983450603}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.100497, 0.849341, 0.397625], "xyz": [-1.4826888929010005, 2.753083830432, 1.8398200203749997], "properties": {}, "label": "Li"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.8746399999999999, 0.166063, 0.565873], "xyz": [3.9402001126179993, -0.8048657133780004, 2.6183073860789996], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.34154299999999993, 0.654137, 0.018214], "xyz": [0.16935760502999947, 2.9128785555769996, 0.084276596922], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.6668569999999999, 0.355636, 0.960799], "xyz": [2.4658621274979997, -1.0328581990050008, 4.445639071376999], "properties": {}, "label": "Mn"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.586812, 0.060721, 0.784686], "xyz": [2.7574376869850004, -1.8841165643110005, 3.6307601697779996], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7105549999999999, 0.521626, 0.246099], "xyz": [2.3032448047739993, 1.6855995448249999, 1.1387057332769999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.04962100000000001, 0.270165, 0.241832], "xyz": [-0.38534188622600013, 0.5583161851189996, 1.1189622261359997], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9672889999999998, 0.770479, 0.759208], "xyz": [2.9906532573759983, 1.4009282867489996, 3.5128728777839995], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.2757149999999999, 0.451917, 0.772189], "xyz": [0.3062723986689991, -0.07775756778800069, 3.5729362633469997], "properties": {}, "label": "O"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.42647299999999994, 0.899914, 0.253477], "xyz": [0.015729999657999556, 3.3788016089069997, 1.1728439089709999], "properties": {}, "label": "F"}]} | false | 1 | triclinic | -1.088912 | -1.979012 | 3.627765 | 5.812521 | false | null | AVAILABLE | null | 0 | null | null | 3.888636 | false | true | None | null | null | true | FM | 6.998707 | 0.067416 | 6.998707 | 3 | 3 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"F-",
"Li+",
"O2-",
"Mn3.33333333+"
] | true | 8,427 |
mp-2220455 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[9.618645651215976, 0.0, 0.0], [0.0, 3.1316, 0.0], [-0.5015468973297847, 0.0, 14.458950836512445]], "pbc": [true, true, true], "a": 9.618645651215976, "b": 3.1316, "c": 14.467646960819339, "alpha": 90.0, "beta": 91.98665888777394, "gamma": 90.0, "volume": 435.5289127896533}, "properties": {}, "sites": [{"species": [{"element": "Mg", "occu": 1}], "abc": [0.351541, 0.0, 0.788017], "xyz": [2.9861208294809902, 0.0, 11.393899061336027], "properties": {}, "label": "Mg"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.973655, 0.0, 0.011714999999999996], "xyz": [9.359366809632473, 0.0, 0.16938660904974323], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.024276, 0.0, 0.321963], "xyz": [0.07202269812392953, 0.0, 4.655247188176056], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.006167999999999998, 0.0, 0.666186], "xyz": [-0.27479571496783983, 0.0, 9.63235062197288], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.231967, 0.5, 0.162219], "xyz": [2.149847939637676, 1.5658, 2.3455165457482123], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.246293, 0.5, 0.481185], "xyz": [2.127668249583304, 1.5658, 6.95743025826724], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.242471, 0.5, 0.969522], "xyz": [1.8459818787030216, 1.5658, 14.018270932917218], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.493665, 0.0, 0.344177], "xyz": [4.575767798925262, 0.0, 4.9764383220583435], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.534301, 0.0, 0.994734], "xyz": [4.640346238721901, 0.0, 14.382810001407371], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.54888, 0.0, 0.633822], "xyz": [4.961590767480066, 0.0, 9.164401137099992], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.739231, 0.5, 0.158807], "xyz": [7.030751885269786, 1.5658, 2.2961826054940317], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.75201, 0.5, 0.478707], "xyz": [6.993223705590877, 1.5658, 6.921600978094363], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.717989, 0.5, 0.821553], "xyz": [6.49403441432893, 1.5658, 11.878794436589308], "properties": {}, "label": "Fe"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.097691, 0.5, 0.260953], "xyz": [0.8087749448140407, 1.5658, 3.7731065976404317], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.04686, 0.5, 0.943248], "xyz": [-0.02235337259654413, 1.5658, 13.63837645863869], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.166413, 0.0, 0.090367], "xyz": [1.5553443902848036, 0.0, 1.3066120102431202], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.154508, 0.0, 0.430155], "xyz": [1.2704147966571846, 0.0, 6.219589997080011], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.356717, 0.0, 0.920228], "xyz": [2.969596922528816, 0.0, 13.305531410382175], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.405842, 0.5, 0.399279], "xyz": [3.703393244761855, 1.5658, 5.773155431051852], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.607639, 0.5, 0.932183], "xyz": [5.377130733465655, 1.5658, 13.47838816763268], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.62642, 0.5, 0.585175], "xyz": [5.731819303189754, 1.5658, 8.46101655575617], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.642218, 0.0, 0.109875], "xyz": [6.122159907488511, 0.0, 1.588677223161805], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.666214, 0.0, 0.423069], "xyz": [6.195887449572785, 0.0, 6.117133871452483], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.613976, 0.0, 0.761145], "xyz": [5.523867669182901, 0.0, 11.005358134457264], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.888185, 0.5, 0.078099], "xyz": [8.503966476590703, 1.5658, 1.1292296013807854], "properties": {}, "label": "O"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.116819, 0.5, 0.592766], "xyz": [0.8263406181868119, 1.5658, 8.570774451556137], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.158815, 0.0, 0.759107], "xyz": [1.1468574485065446, 0.0, 10.975890792652452], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.347886, 0.0, 0.2323], "xyz": [3.2296828167692118, 0.0, 3.358814279321841], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.363102, 0.0, 0.561535], "xyz": [3.2109133362557425, 0.0, 8.119206957981016], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.409872, 0.5, 0.072928], "xyz": [3.905836718226728, 1.5658, 1.0544623666051798], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.397135, 0.5, 0.713843], "xyz": [3.4618750988650713, 1.5658, 10.321420841988553], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.587879, 0.5, 0.270138], "xyz": [5.519112911040323, 1.5658, 3.9059120610737987], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.839222, 0.0, 0.244456], "xyz": [7.949572892371125, 0.0, 3.5345772856904865], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.82575, 0.0, 0.879326], "xyz": [7.501573419450182, 0.0, 12.714131403267142], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.865739, 0.0, 0.550103], "xyz": [8.051334214576261, 0.0, 7.953912232018006], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.915576, 0.5, 0.39301], "xyz": [8.60948816463814, 1.5658, 5.6825122682577565], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.876362, 0.5, 0.723361], "xyz": [8.066616074991565, 1.5658, 10.459041136050478], "properties": {}, "label": "F"}]} | false | 6 | monoclinic | -5.969251 | -7.073575 | -2.056396 | 0.16808 | false | null | AVAILABLE | null | 0.0393 | 2.9 | 2.8607 | 2.885732 | false | false | None | null | null | true | FM | 57.461297 | 0.131935 | 57.461297 | 23 | 24 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Fe3+",
"F-",
"Fe2+",
"O2-",
"Mg2+"
] | true | 24,922 |
mp-1214663 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.930084, 0.0, 0.0], [0.0, 3.930084, 0.0], [0.0, 0.0, 12.965136]], "pbc": [true, true, true], "a": 3.930084, "b": 3.930084, "c": 12.965136, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 200.25378919927462}, "properties": {}, "sites": [{"species": [{"element": "Ba", "occu": 1}], "abc": [0.5, 0.5, 0.198839], "xyz": [1.965042, 1.965042, 2.5779746771039997], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.5, 0.5, 0.801161], "xyz": [1.965042, 1.965042, 10.387161322896], "properties": {}, "label": "Ba"}, {"species": [{"element": "La", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [1.965042, 1.965042, 6.482568], "properties": {}, "label": "La"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.0, 0.0, 0.360754], "xyz": [0.0, 0.0, 4.677224672544], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.0, 0.0, 0.639246], "xyz": [0.0, 0.0, 8.287911327456], "properties": {}, "label": "Cu"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Hg"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.0, 0.16305], "xyz": [0.0, 0.0, 2.1139654248], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.0, 0.83695], "xyz": [0.0, 0.0, 10.8511705752], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.5, 0.378175], "xyz": [0.0, 1.965042, 4.903090306799999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.5, 0.6218250000000001], "xyz": [0.0, 1.965042, 8.0620456932], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.0, 0.378175], "xyz": [1.965042, 0.0, 4.903090306799999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.0, 0.6218250000000001], "xyz": [1.965042, 0.0, 8.0620456932], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [1.965042, 1.965042, 0.0], "properties": {}, "label": "O"}]} | false | 123 | tetragonal | -5.699024 | -6.068947 | -2.072956 | 0.103429 | false | null | AVAILABLE | null | 0 | 3.1559 | 3.202 | 3.190561 | false | true | None | null | AVAILABLE | false | NM | 0.148488 | 0.000742 | 0.148488 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Hg2+",
"O2-",
"Cu2+",
"O-",
"La3+",
"Ba2+"
] | true | 14,813 |
mp-1111069 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.95939, 0.0, 0.0], [0.0, 7.95939, 0.0], [0.0, 0.0, 7.95939]], "pbc": [true, true, true], "a": 7.95939, "b": 7.95939, "c": 7.95939, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 504.242393157521}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.25, 0.25, 0.75], "xyz": [1.9898475, 1.9898475, 5.9695425], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25, 0.75, 0.75], "xyz": [1.9898475, 5.9695425, 5.9695425], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [3.979695, 0.0, 0.0], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25, 0.75, 0.25], "xyz": [1.9898475, 5.9695425, 1.9898475], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [1.9898475, 1.9898475, 1.9898475], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [3.979695, 3.979695, 3.979695], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.75, 0.25, 0.25], "xyz": [5.9695425, 1.9898475, 1.9898475], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.75, 0.75, 0.25], "xyz": [5.9695425, 5.9695425, 1.9898475], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 3.979695], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [5.9695425, 5.9695425, 5.9695425], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.75, 0.25, 0.75], "xyz": [5.9695425, 1.9898475, 5.9695425], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 3.979695, 0.0], "properties": {}, "label": "Li"}, {"species": [{"element": "Pd", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 3.979695, 3.979695], "properties": {}, "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [3.979695, 0.0, 3.979695], "properties": {}, "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [3.979695, 3.979695, 0.0], "properties": {}, "label": "Pd"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.254639, 0.0, 0.0], "xyz": [2.02677111021, 0.0, 0.0], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.5, 0.0, 0.7546390000000001], "xyz": [3.979695, 0.0, 6.006466110210001], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.7453609999999999, 0.0, 0.0], "xyz": [5.93261888979, 0.0, 0.0], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.5, 0.7546390000000001, 0.0], "xyz": [3.979695, 6.006466110210001, 0.0], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.5, 0.245361, 0.0], "xyz": [3.979695, 1.9529238897899999, 0.0], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.0, 0.0, 0.7453609999999999], "xyz": [0.0, 0.0, 5.93261888979], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.254639, 0.5, 0.5], "xyz": [2.02677111021, 3.979695, 3.979695], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.5, 0.5, 0.25463900000000006], "xyz": [3.979695, 3.979695, 2.0267711102100003], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.7453609999999999, 0.5, 0.5], "xyz": [5.93261888979, 3.979695, 3.979695], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.5, 0.25463900000000006, 0.5], "xyz": [3.979695, 2.0267711102100003, 3.979695], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.5, 0.7453609999999999, 0.5], "xyz": [3.979695, 5.93261888979, 3.979695], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.0, 0.5, 0.24536099999999994], "xyz": [0.0, 3.979695, 1.9529238897899994], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.7546390000000001, 0.0, 0.5], "xyz": [6.006466110210001, 0.0, 3.979695], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.0, 0.0, 0.25463900000000006], "xyz": [0.0, 0.0, 2.0267711102100003], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.24536099999999994, 0.0, 0.5], "xyz": [1.9529238897899994, 0.0, 3.979695], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.0, 0.7546390000000001, 0.5], "xyz": [0.0, 6.006466110210001, 3.979695], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.0, 0.245361, 0.5], "xyz": [0.0, 1.9529238897899999, 3.979695], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.5, 0.0, 0.24536099999999994], "xyz": [3.979695, 0.0, 1.9529238897899994], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.7546390000000001, 0.5, 0.0], "xyz": [6.006466110210001, 3.979695, 0.0], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.0, 0.5, 0.7546390000000001], "xyz": [0.0, 3.979695, 6.006466110210001], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.24536099999999994, 0.5, 0.0], "xyz": [1.9529238897899994, 3.979695, 0.0], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.0, 0.25463900000000006, 0.0], "xyz": [0.0, 2.0267711102100003, 0.0], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.0, 0.7453609999999999, 0.0], "xyz": [0.0, 5.93261888979, 0.0], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.5, 0.5, 0.7453609999999999], "xyz": [3.979695, 3.979695, 5.93261888979], "properties": {}, "label": "F"}]} | false | 225 | cubic | -4.25565 | -7.146738 | -2.260488 | 0.251934 | false | null | AVAILABLE | null | 0 | null | null | 0.197456 | false | true | None | null | null | true | FM | 0.999559 | 0.007929 | 0.999559 | 1 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"F-",
"Pd3+",
"Li+"
] | true | 18,809 |
mp-1206704 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[2.74707274, 0.0, 0.0], [0.0, 3.94406951, 0.0], [0.0, 0.0, 8.227619440000126]], "pbc": [true, true, true], "a": 2.74707274, "b": 3.94406951, "c": 8.227619440000126, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 89.14334270238507}, "properties": {}, "sites": [{"species": [{"element": "Mo", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Mo"}, {"species": [{"element": "Mo", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [1.37353637, 1.972034755, 4.113809720000063], "properties": {}, "label": "Mo"}, {"species": [{"element": "Pd", "occu": 1}], "abc": [0.0, 0.0, 0.33479688], "xyz": [0.0, 0.0, 2.7545813183393895], "properties": {}, "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1}], "abc": [0.5, 0.5, 0.16520311999999998], "xyz": [1.37353637, 1.972034755, 1.3592284016606735], "properties": {}, "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1}], "abc": [0.5, 0.5, 0.8347968800000001], "xyz": [1.37353637, 1.972034755, 6.868391038339453], "properties": {}, "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1}], "abc": [0.0, 0.0, 0.6652031199999999], "xyz": [0.0, 0.0, 5.4730381216607356], "properties": {}, "label": "Pd"}]} | false | 71 | orthorhombic | -24.075673 | -24.075673 | -0.078044 | 0 | true | -0.078044 | null | null | 0 | null | null | 6.47867 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0.000013 | 0 | 0.000013 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [] | true | 9,039 |
mp-850207 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[9.96168712207646, 0.0, 0.0], [0.0, 8.956452, 0.0], [-0.01300294280965141, 0.0, 5.508476389590709]], "pbc": [true, true, true], "a": 9.96168712207646, "b": 8.956452, "c": 5.508491736510095, "alpha": 90.0, "beta": 90.13524835322654, "gamma": 90.0, "volume": 491.4738241269616}, "properties": {}, "sites": [{"species": [{"element": "Mn", "occu": 1}], "abc": [0.247008, 0.380127, 0.647761], "xyz": [2.4521936134125397, 3.4045892294040003, 3.5681761745976672], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.5047665, 0.3786935, 0.33014299999999996], "xyz": [5.024033112157601, 3.391750155462, 1.8185849206886453], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.747008, 0.11987300000000001, 0.14776100000000003], "xyz": [7.439538645855596, 1.0736367705960002, 0.813937979802313], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.004766500000000118, 0.12130649999999998, 0.830143], "xyz": [0.03668807971454617, 1.0864758445379998, 4.572823115484], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.499888, 0.117556, 0.869481], "xyz": [4.968422040363479, 1.052884671312, 4.789515559697719], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.248728, 0.12745000000000006, 0.14447200000000004], "xyz": [2.4758719533462377, 1.1414998074000007, 0.7958206009569492], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.499888, 0.882444, 0.36948099999999995], "xyz": [4.974923511768305, 7.903567328688, 2.0352773649023645], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.248728, 0.8725499999999999, 0.644472], "xyz": [2.469370481941412, 7.8149521926, 3.5500587957523035], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.747008, 0.880127, 0.647761], "xyz": [7.43303717445077, 7.882815229404001, 3.5681761745976672], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.004766500000000118, 0.8786935, 0.33014299999999996], "xyz": [0.04318955111937188, 7.869976155462001, 1.8185849206886453], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.24700800000000012, 0.619873, 0.14776100000000003], "xyz": [2.4586950848173665, 5.551862770596, 0.813937979802313], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.5047665000000001, 0.6213065, 0.830143], "xyz": [5.017531640752777, 5.564701844538, 4.572823115484], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.999888, 0.617556, 0.869481], "xyz": [9.94926560140171, 5.531110671312001, 4.789515559697719], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.7487280000000001, 0.6274500000000001, 0.14447200000000004], "xyz": [7.456715514384468, 5.619725807400001, 0.7958206009569492], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.999888, 0.382444, 0.36948099999999995], "xyz": [9.955767072806534, 3.4253413286880003, 2.0352773649023645], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.7487280000000001, 0.37254999999999994, 0.644472], "xyz": [7.450214042979643, 3.3367261925999996, 3.5500587957523035], "properties": {}, "label": "Mn"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.33709300000000003, 0.5097430000000001, 0.885498], "xyz": [3.34650091719006, 4.565488711836001, 4.877744826029794], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.33709300000000003, 0.49025699999999994, 0.3854980000000001], "xyz": [3.3530023885948856, 4.3909632881639995, 2.1235066312344397], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.16278949999999998, 0.2620104999999999, 0.392409], "xyz": [1.616555593974273, 2.3466844667459994, 2.1615757115629006], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6635745, 0.25629750000000007, 0.38511300000000004], "xyz": [6.605313948874072, 2.295516256470001, 2.121385867824447], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.4145175, 0.2390065, 0.11085199999999995], "xyz": [4.127852239408994, 2.140650244938, 0.610625624738909], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6627894999999999, 0.23798950000000008, 0.892409], "xyz": [6.590897683607677, 2.131541533254001, 4.915813906358255], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.16357449999999996, 0.24370249999999993, 0.885113], "xyz": [1.6179689164310165, 2.1827097435299994, 4.875624062619801], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.586172, 0.0037679999999999936, 0.11468400000000001], "xyz": [5.837770834228621, 0.033747911135999946, 0.6317341062638209], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3351265, 0.005988499999999952, 0.893495], "xyz": [3.3268072749308475, 0.05363571280199957, 4.9217961117173505], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.08598899999999998, 0.015735999999999972, 0.10443400000000003], "xyz": [0.8552375646108494, 0.14093872867199975, 0.5752722232705162], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.586172, 0.996232, 0.614684], "xyz": [5.831269362823796, 8.922704088864, 3.3859723010591756], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3351265, 0.9940115, 0.39349500000000015], "xyz": [3.3333087463356734, 8.902816287198, 2.167557916921997], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.08598899999999998, 0.984264, 0.604434], "xyz": [0.8487360932060237, 8.815513271328001, 3.329510418065871], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.4145175, 0.7609935, 0.610852], "xyz": [4.121350768004168, 6.815801755062, 3.3648638195342633], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8370930000000001, 0.009743000000000057, 0.885498], "xyz": [8.32734447822829, 0.08726271183600051, 4.877744826029794], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8370930000000001, 0.9902569999999999, 0.3854980000000001], "xyz": [8.333845949633117, 8.869189288164, 2.1235066312344397], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6627894999999999, 0.7620104999999999, 0.392409], "xyz": [6.597399155012503, 6.824910466746, 2.1615757115629006], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.16357449999999996, 0.7562975000000001, 0.38511300000000004], "xyz": [1.6244703878358422, 6.773742256470001, 2.121385867824447], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9145175, 0.7390065, 0.11085199999999995], "xyz": [9.108695800447224, 6.618876244938001, 0.610625624738909], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.16278949999999992, 0.7379895000000001, 0.892409], "xyz": [1.610054122569447, 6.609767533254001, 4.915813906358255], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6635745, 0.7437024999999999, 0.885113], "xyz": [6.598812477469247, 6.66093574353, 4.875624062619801], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.08617199999999992, 0.503768, 0.11468400000000001], "xyz": [0.8569272731903899, 4.511973911136, 0.6317341062638209], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8351265, 0.5059885, 0.893495], "xyz": [8.307650835969078, 4.531861712802, 4.9217961117173505], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.585989, 0.515736, 0.10443400000000003], "xyz": [5.83608112564908, 4.619164728672, 0.5752722232705162], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.08617199999999992, 0.496232, 0.614684], "xyz": [0.8504258017855642, 4.444478088864001, 3.3859723010591756], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8351265, 0.49401150000000005, 0.39349500000000015], "xyz": [8.314152307373904, 4.424590287198001, 2.167557916921997], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.585989, 0.48426400000000003, 0.604434], "xyz": [5.829579654244253, 4.337287271328001, 3.329510418065871], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9145175, 0.2609935000000001, 0.610852], "xyz": [9.102194329042398, 2.337575755062001, 3.3648638195342633], "properties": {}, "label": "O"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.414348, 0.25221899999999997, 0.621658], "xyz": [4.119521752236975, 2.258987366988, 3.4243884154001814], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.414348, 0.747781, 0.12165800000000004], "xyz": [4.1260232236418, 6.697464633012, 0.6701502206048268], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.9143479999999999, 0.752219, 0.621658], "xyz": [9.100365313275205, 6.7372133669880006, 3.4243884154001814], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.9143479999999999, 0.24778100000000003, 0.12165800000000004], "xyz": [9.106866784680031, 2.2192386330120004, 0.6701502206048268], "properties": {}, "label": "F"}]} | false | 9 | monoclinic | -6.987269 | -7.982519 | -1.880403 | 0.08284 | false | null | AVAILABLE | AVAILABLE | 0 | null | null | 2.840913 | false | true | None | AVAILABLE | AVAILABLE | true | FM | 26.002583 | 0.105815 | 13.001292 | 8 | 4 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"F-",
"Mn3+",
"Mn4+",
"O2-"
] | true | 10,676 |
mp-631541 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.132846, 0.0, 0.0], [0.0, 5.132846, 0.0], [0.0, 0.0, 5.132846]], "pbc": [true, true, true], "a": 5.132846, "b": 5.132846, "c": 5.132846, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 135.230515369881}, "properties": {}, "sites": [{"species": [{"element": "Be", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [1.2832115, 1.2832115, 1.2832115], "properties": {}, "label": "Be"}, {"species": [{"element": "Be", "occu": 1}], "abc": [0.25, 0.75, 0.75], "xyz": [1.2832115, 3.8496344999999996, 3.8496344999999996], "properties": {}, "label": "Be"}, {"species": [{"element": "Be", "occu": 1}], "abc": [0.75, 0.25, 0.75], "xyz": [3.8496344999999996, 1.2832115, 3.8496344999999996], "properties": {}, "label": "Be"}, {"species": [{"element": "Be", "occu": 1}], "abc": [0.75, 0.75, 0.25], "xyz": [3.8496344999999996, 3.8496344999999996, 1.2832115], "properties": {}, "label": "Be"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 2.566423, 2.566423], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [2.566423, 0.0, 2.566423], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.566423, 2.566423, 0.0], "properties": {}, "label": "Ge"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [2.566423, 0.0, 0.0], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.566423, 2.566423, 2.566423], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 2.566423], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 2.566423, 0.0], "properties": {}, "label": "B"}]} | false | 216 | cubic | -4.256831 | -4.256831 | 0.757113 | 0.764079 | false | null | AVAILABLE | AVAILABLE | 0 | null | null | 6.944652 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0.000348 | 0.00001 | 0.000348 | 0 | 0 | null | AVAILABLE | AVAILABLE | 7.406 | 0.482 | null | null | null | null | null | [] | true | 21,357 |
mp-10184 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.285689748476124, 0.0, 0.0], [0.0, 6.285689748476124, 0.0], [0.0, 0.0, 6.285689748476124]], "pbc": [true, true, true], "a": 6.285689748476124, "b": 6.285689748476124, "c": 6.285689748476124, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 248.3469458248966}, "properties": {}, "sites": [{"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [3.142844874238062, 0.0, 0.0], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [3.142844874238062, 3.142844874238062, 3.142844874238062], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 3.142844874238062], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 3.142844874238062, 0.0], "properties": {}, "label": "Mg"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 3.142844874238062, 3.142844874238062], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [3.142844874238062, 0.0, 3.142844874238062], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [3.142844874238062, 3.142844874238062, 0.0], "properties": {}, "label": "Sb"}, {"species": [{"element": "Pt", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [1.571422437119031, 1.571422437119031, 1.571422437119031], "properties": {}, "label": "Pt"}, {"species": [{"element": "Pt", "occu": 1}], "abc": [0.25, 0.75, 0.75], "xyz": [1.571422437119031, 4.714267311357093, 4.714267311357093], "properties": {}, "label": "Pt"}, {"species": [{"element": "Pt", "occu": 1}], "abc": [0.75, 0.25, 0.75], "xyz": [4.714267311357093, 1.571422437119031, 4.714267311357093], "properties": {}, "label": "Pt"}, {"species": [{"element": "Pt", "occu": 1}], "abc": [0.75, 0.75, 0.25], "xyz": [4.714267311357093, 4.714267311357093, 1.571422437119031], "properties": {}, "label": "Pt"}]} | false | 216 | cubic | -27.918264 | -4.644085 | -0.70055 | 0 | true | -0.116973 | null | AVAILABLE | 0 | 6.2412 | 6.2712 | 6.26118 | false | true | None | null | AVAILABLE | false | NM | 0 | 0 | 0 | 0 | 0 | null | AVAILABLE | AVAILABLE | 0.087 | 0.325 | null | null | null | null | null | [] | false | 17,090 |
mp-1042756 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.7295302027603405, 0.0, 0.0], [-2.8647651013801703, 4.9619187073406605, 0.0], [0.0, 0.0, 9.169588]], "pbc": [true, true, true], "a": 5.7295302027603405, "b": 5.7295302027603405, "c": 9.169588, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 260.6864636639021}, "properties": {}, "sites": [{"species": [{"element": "Mg", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.527134], "xyz": [0.0, 3.3079458048937735, 4.833601600791999], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.6666666666666667, 0.3333333333333333, 0.02713399999999999], "xyz": [2.8647651013801707, 1.6539729024468868, 0.2488076007919999], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.918546], "xyz": [0.0, 3.3079458048937735, 8.422688379048], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.6666666666666667, 0.3333333333333333, 0.4185460000000001], "xyz": [2.8647651013801707, 1.6539729024468868, 3.8378943790480005], "properties": {}, "label": "Mg"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.8351639999999999, 0.1648360000000001, 0.746858], "xyz": [4.312880942007035, 0.8179028320432056, 6.8483801545039995], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.1648360000000001, 0.3296720000000002, 0.24685800000000002], "xyz": [0.0, 1.6358056640864111, 2.263586154504], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.3296720000000002, 0.1648360000000001, 0.746858], "xyz": [1.416649260753306, 0.8179028320432056, 6.8483801545039995], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.6703279999999998, 0.8351639999999999, 0.24685800000000002], "xyz": [1.4481158406268642, 4.1440158752974545, 2.263586154504], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.1648360000000001, 0.8351639999999999, 0.24685800000000002], "xyz": [-1.4481158406268644, 4.1440158752974545, 2.263586154504], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.8351639999999999, 0.6703279999999998, 0.746858], "xyz": [2.8647651013801703, 3.3261130432542494, 6.8483801545039995], "properties": {}, "label": "Ni"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.15626400000000004, 0.3125280000000001, 0.64255], "xyz": [0.0, 1.5507385297677623, 5.891918769399999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8437359999999999, 0.15626400000000004, 0.14254999999999995], "xyz": [4.386551241354128, 0.7753692648838811, 1.3071247693999994], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3125280000000001, 0.15626400000000004, 0.14254999999999995], "xyz": [1.3429789614062133, 0.7753692648838811, 1.3071247693999994], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6874719999999999, 0.8437359999999999, 0.64255], "xyz": [1.5217861399739565, 4.186549442456779, 5.891918769399999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.15626400000000004, 0.8437359999999999, 0.64255], "xyz": [-1.5217861399739572, 4.186549442456779, 5.891918769399999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8437359999999999, 0.6874719999999999, 0.14254999999999995], "xyz": [2.8647651013801707, 3.411180177572898, 1.3071247693999994], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.4807720000000002, 0.9615440000000004, 0.36317200000000005], "xyz": [0.0, 4.77110316153117, 3.3301376131360003], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5192279999999998, 0.4807720000000002, 0.863172], "xyz": [1.5976336607980974, 2.385551580765585, 7.914931613136], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9615440000000004, 0.4807720000000002, 0.863172], "xyz": [4.131896541962243, 2.385551580765585, 7.914931613136], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0384559999999996, 0.5192279999999998, 0.36317200000000005], "xyz": [-1.2671314405820733, 2.5763671265750756, 3.3301376131360003], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.0, 0.849851], "xyz": [0.0, 0.0, 7.792783531387999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.0, 0.34985100000000013], "xyz": [0.0, 0.0, 3.207989531388001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.640232], "xyz": [2.8647651013801703, 1.6539729024468868, 5.870663664416], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.4807720000000002, 0.5192279999999998, 0.36317200000000005], "xyz": [1.2671314405820728, 2.5763671265750756, 3.3301376131360003], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5192279999999998, 0.0384559999999996, 0.863172], "xyz": [2.8647651013801703, 0.19081554580949048, 7.914931613136], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.14023200000000013], "xyz": [0.0, 3.3079458048937735, 1.285869664416001], "properties": {}, "label": "O"}]} | false | 186 | hexagonal | -5.018405 | -6.027559 | -1.395293 | 0.105462 | false | null | AVAILABLE | AVAILABLE | 0.4743 | 3.8764 | 3.4021 | 3.486038 | false | false | None | AVAILABLE | AVAILABLE | true | FiM | 0.002578 | 0.00001 | 0.001289 | 8 | 5 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"O2-",
"Ni4+",
"Mg2+"
] | true | 17,673 |
mp-1247928 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[17.443561463118993, 0.0, 0.0], [0.0, 15.638573323830087, 0.0], [-2.033555405403168, 0.0, 9.502887294083548]], "pbc": [true, true, true], "a": 17.443561463118993, "b": 15.638573323830087, "c": 9.7180355273532, "alpha": 90.0, "beta": 102.0787444420062, "gamma": 90.0, "volume": 2592.3155741381493}, "properties": {}, "sites": [{"species": [{"element": "B", "occu": 1}], "abc": [0.27060699999999993, 0.0, 0.5093319999999999], "xyz": [3.684594995105434, 0.0, 4.84012459127016], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.34223499999999984, 0.08481800000000006, 0.7564529999999999], "xyz": [4.431508170247083, 1.3264325121806213, 7.1884876022713815], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.31225449999999993, 0.08794150000000012, 0.5816219999999999], "xyz": [4.264070000884088, 1.3752795959576054, 5.52708831375946], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.47940099999999997, 0.245201, 0.2599739999999996], "xyz": [7.833789276016424, 3.834593817576461, 2.4705036213920724], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.2393504999999999, 0.0, 0.3472769999999995], "xyz": [3.468918137456066, 0.0, 3.3001341908274475], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.5397339999999999, 0.2441270000000001, 0.7470859999999999], "xyz": [7.895642429134035, 3.817797989826669, 7.099474056987701], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.31225449999999993, 0.9120584999999999, 0.5816219999999999], "xyz": [4.264070000884088, 14.263293727872481, 5.52708831375946], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.4003244999999999, 0.0, 0.783477], "xyz": [5.38984113258332, 0.0, 7.445293628506696], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.34223499999999984, 0.9151819999999999, 0.7564529999999999], "xyz": [4.431508170247083, 14.312140811649465, 7.1884876022713815], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.6678449999999999, 0.07526200000000005, 0.2339589999999997], "xyz": [11.173826716243981, 1.1769903054981008, 2.22328600843649], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.5985144999999998, 0.0, 0.2545649999999996], "xyz": [9.922552435541473, 0.0, 2.4191025040183747], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.6647434999999999, 0.052173500000000095, 0.3960929999999998], "xyz": [10.790017038266484, 0.8159191053108505, 3.764027136975433], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.47940099999999997, 0.754799, 0.2599739999999996], "xyz": [7.833789276016424, 11.803979506253626, 2.4705036213920724], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.7311724999999999, 0.0, 0.6585699999999999], "xyz": [11.415013860556005, 0.0, 6.258316485264601], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.5397339999999999, 0.7558729999999999, 0.7470859999999999], "xyz": [7.895642429134035, 11.820775334003418, 7.099474056987701], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.6647434999999999, 0.9478264999999999, 0.3960929999999998], "xyz": [10.790017038266484, 14.822654218519236, 3.764027136975433], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.8124509999999999, 0.0, 0.5853119999999998], "xyz": [12.981774572825149, 0.0, 5.562153967874628], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.6678449999999999, 0.924738, 0.2339589999999997], "xyz": [11.173826716243981, 14.461583018331986, 2.22328600843649], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.7706069999999999, 0.5, 0.5093319999999999], "xyz": [12.40637572666493, 7.819286661915044, 4.84012459127016], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.8422349999999998, 0.5848180000000001, 0.7564529999999999], "xyz": [13.15328890180658, 9.145719174095666, 7.1884876022713815], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.8122544999999999, 0.5879415000000001, 0.5816219999999999], "xyz": [12.985850732443582, 9.19456625787265, 5.52708831375946], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.979401, 0.745201, 0.2599739999999996], "xyz": [16.555570007575923, 11.653880479491505, 2.4705036213920724], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.7393504999999999, 0.5, 0.3472769999999995], "xyz": [12.190698869015563, 7.819286661915044, 3.3001341908274475], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.039733999999999936, 0.7441270000000001, 0.7470859999999999], "xyz": [-0.8261383024254623, 11.637084651741713, 7.099474056987701], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.8122544999999999, 0.4120584999999999, 0.5816219999999999], "xyz": [12.985850732443582, 6.444007065957438, 5.52708831375946], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.9003245, 0.5, 0.783477], "xyz": [14.111621864142817, 7.819286661915044, 7.445293628506696], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.8422349999999998, 0.41518199999999994, 0.7564529999999999], "xyz": [13.15328890180658, 6.4928541497344225, 7.1884876022713815], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.1678449999999998, 0.575262, 0.2339589999999997], "xyz": [2.4520459846844846, 8.996276967413145, 2.22328600843649], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.09851449999999984, 0.5, 0.2545649999999996], "xyz": [1.2007717039819765, 7.819286661915044, 2.4191025040183747], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.16474349999999993, 0.5521735000000001, 0.3960929999999998], "xyz": [2.0682363067069858, 8.635205767225894, 3.764027136975433], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.979401, 0.254799, 0.2599739999999996], "xyz": [16.555570007575923, 3.9846928443385825, 2.4705036213920724], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.2311725, 0.5, 0.6585699999999999], "xyz": [2.6932331289965115, 7.819286661915044, 6.258316485264601], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.039733999999999936, 0.2558729999999998, 0.7470859999999999], "xyz": [-0.8261383024254623, 4.001488672088373, 7.099474056987701], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.16474349999999993, 0.4478264999999999, 0.3960929999999998], "xyz": [2.0682363067069858, 7.003367556604193, 3.764027136975433], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.3124509999999998, 0.5, 0.5853119999999998], "xyz": [4.259993841265651, 7.819286661915044, 5.562153967874628], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.1678449999999998, 0.42473800000000006, 0.2339589999999997], "xyz": [2.4520459846844846, 6.642296356416945, 2.22328600843649], "properties": {}, "label": "B"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.43450949999999994, 0.3415315000000001, 0.20576999999999968], "xyz": [7.160948473789292, 5.341065405147677, 1.9554091185035687], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.31908349999999985, 0.15685650000000007, 0.880015], "xyz": [3.776393384031258, 2.453011876569355, 8.362683362102933], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.328408, 0.18202800000000008, 0.48663299999999965], "xyz": [4.739009965382422, 2.8466582249901444, 4.624418552581756], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.2209224999999999, 0.0, 0.17117399999999972], "xyz": [3.5055833943714227, 0.0, 1.6266472296774546], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.587502, 0.34128400000000003, 0.7618809999999999], "xyz": [8.698800020881363, 5.337194858250028, 7.240069274503667], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.6882824999999999, 0.14788250000000014, 0.11537499999999956], "xyz": [11.771476637840808, 2.312671319561305, 1.0963956215548851], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.5027634999999999, 0.0, 0.8210299999999999], "xyz": [7.100376019164662, 0.0, 7.802155555061415], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.328408, 0.8179719999999999, 0.48663299999999965], "xyz": [4.739009965382422, 12.791915098839944, 4.624418552581756], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.6630119999999998, 0.09901300000000002, 0.568228], "xyz": [10.409767451884015, 1.5484220605123886, 5.399806641342506], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.4985774999999998, 0.0, 0.18501599999999951], "xyz": [8.320726978492134, 0.0, 1.7581861956021572], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.31908349999999985, 0.8431434999999999, 0.880015], "xyz": [3.776393384031258, 13.185561447260731, 8.362683362102933], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.43450949999999994, 0.6584684999999999, 0.20576999999999968], "xyz": [7.160948473789292, 10.29750791868241, 1.9554091185035687], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7429459999999999, 0.0, 0.843482], "xyz": [11.244356834318125, 0.0, 8.01551438058818], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.6630119999999998, 0.900987, 0.568228], "xyz": [10.409767451884015, 14.090151263317699, 5.399806641342506], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.8576234999999999, 0.09541050000000006, 0.5542019999999999], "xyz": [13.833007761679983, 1.4920841001132916, 5.266519144155689], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.587502, 0.658716, 0.7618809999999999], "xyz": [8.698800020881363, 10.30137846558006, 7.240069274503667], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.6882824999999999, 0.8521174999999999, 0.11537499999999956], "xyz": [11.771476637840808, 13.325902004268782, 1.0963956215548851], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.8576234999999999, 0.9045894999999999, 0.5542019999999999], "xyz": [13.833007761679983, 14.146489223716795, 5.266519144155689], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.9345094999999999, 0.8415315000000001, 0.20576999999999968], "xyz": [15.882729205348786, 13.160352067062721, 1.9554091185035687], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.8190834999999999, 0.6568565000000001, 0.880015], "xyz": [12.498174115590754, 10.2722985384844, 8.362683362102933], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.828408, 0.6820280000000001, 0.48663299999999965], "xyz": [13.46079069694192, 10.665944886905187, 4.624418552581756], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.7209224999999999, 0.5, 0.17117399999999972], "xyz": [12.227364125930919, 7.819286661915044, 1.6266472296774546], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.08750199999999997, 0.841284, 0.7618809999999999], "xyz": [-0.022980710678133454, 13.156481520165071, 7.240069274503667], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.1882824999999999, 0.6478825000000001, 0.11537499999999956], "xyz": [3.0496959062813103, 10.131957981476349, 1.0963956215548851], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.002763499999999919, 0.5, 0.8210299999999999], "xyz": [-1.6214047123948352, 7.819286661915044, 7.802155555061415], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.828408, 0.3179719999999999, 0.48663299999999965], "xyz": [13.46079069694192, 4.972628436924899, 4.624418552581756], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.1630119999999997, 0.599013, 0.568228], "xyz": [1.6879867203245167, 9.367708722427432, 5.399806641342506], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.9985774999999998, 0.5, 0.18501599999999951], "xyz": [17.04250771005163, 7.819286661915044, 1.7581861956021572], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.8190834999999999, 0.34314350000000005, 0.880015], "xyz": [12.498174115590754, 5.3662747853456905, 8.362683362102933], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.9345094999999999, 0.1584684999999999, 0.20576999999999968], "xyz": [15.882729205348786, 2.4782212567673665, 1.9554091185035687], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.24294599999999988, 0.5, 0.843482], "xyz": [2.52257610275863, 7.819286661915044, 8.01551438058818], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.1630119999999997, 0.400987, 0.568228], "xyz": [1.6879867203245167, 6.270864601402655, 5.399806641342506], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.35762349999999987, 0.5954105000000001, 0.5542019999999999], "xyz": [5.111227030120487, 9.311370762028336, 5.266519144155689], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.08750199999999997, 0.15871600000000008, 0.7618809999999999], "xyz": [-0.022980710678133454, 2.4820918036650172, 7.240069274503667], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.1882824999999999, 0.35211749999999986, 0.11537499999999956], "xyz": [3.0496959062813103, 5.506615342353738, 1.0963956215548851], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.35762349999999987, 0.40458949999999994, 0.5542019999999999], "xyz": [5.111227030120487, 6.3272025618017524, 5.266519144155689], "properties": {}, "label": "Cl"}]} | false | 8 | monoclinic | -4.195974 | -6.727764 | 0.021633 | 0.71674 | false | null | AVAILABLE | null | 0.031 | -1.4023 | -1.4333 | -1.402392 | false | false | None | null | null | false | NM | 0.000542 | 0 | 0.00003 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Cl-",
"B+"
] | true | 6,898 |
mp-1096733 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[11.429118, 0.0, 0.0], [0.0, 11.64614, 0.0], [0.0, 0.0, 16.498394]], "pbc": [true, true, true], "a": 11.429118, "b": 11.64614, "c": 16.498394, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 2196.0205202206434}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.2577400000000001, 0.0, 0.0], "xyz": [2.945740873320001, 0.0, 0.0], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7422599999999999, 0.0, 0.0], "xyz": [8.483377126679999, 0.0, 0.0], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7577400000000001, 0.5, 0.5], "xyz": [8.660299873320001, 5.82307, 8.249197], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.24225999999999992, 0.5, 0.5], "xyz": [2.7688181266799994, 5.82307, 8.249197], "properties": {}, "label": "Li"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [5.714559, 5.82307, 8.249197], "properties": {}, "label": "In"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [5.714559, 0.0, 0.0], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 5.82307, 8.249197], "properties": {}, "label": "Bi"}]} | false | 71 | orthorhombic | -1.676549 | -1.676549 | 0.927828 | 1.300187 | false | null | AVAILABLE | null | 0.0009 | -2.5981 | -2.599 | -2.598432 | true | false | None | null | null | true | FM | 2.000089 | 0.001822 | 2.000089 | 1 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Li+",
"Bi3-",
"In+"
] | true | 7,546 |
mp-772286 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.895361, 0.0, 0.0], [0.0, 7.816248, 0.0], [-8.640487000000006, 0.0, 15.396926]], "pbc": [true, true, true], "a": 8.895361, "b": 7.816248, "c": 17.65568876726833, "alpha": 90.0, "beta": 119.30038233429049, "gamma": 90.0, "volume": 1070.5228232925303}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.215859, 0.005359, 0.929132], "xyz": [-6.108009237185005, 0.041887273032, 14.305776648232], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.8451179999999999, 0.98843, 0.581414], "xyz": [2.493929588979996, 7.72581401064, 8.951988333364], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5013480000000002, 0.155864, 0.24971900000000002], "xyz": [2.3019776734749997, 1.218271678272, 3.8449049637940007], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.49865199999999976, 0.655864, 0.250281], "xyz": [2.273139826524997, 5.126395678272, 3.8535580362059996], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.15488200000000008, 0.48843000000000014, 0.918586], "xyz": [-6.559299088980005, 3.817690010640001, 14.143400666636001], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.784141, 0.505359, 0.570868], "xyz": [2.042639737184995, 3.950011273032, 8.789612351768001], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.215859, 0.494641, 0.42913200000000007], "xyz": [-1.787765737185003, 3.866236726968, 6.607313648232001], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.8451179999999999, 0.51157, 0.0814140000000001], "xyz": [6.814173088979998, 3.9985579893599996, 1.2535253333640015], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5013480000000002, 0.344136, 0.749719], "xyz": [-2.0182658265250026, 2.689852321728, 11.543367963794001], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.49865199999999976, 0.844136, 0.750281], "xyz": [-2.0471036734750063, 6.597976321728, 11.552021036206], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.15488200000000008, 0.01156999999999997, 0.418586], "xyz": [-2.2390555889800017, 0.09043398935999976, 6.444937666636], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.784141, 0.994641, 0.07086800000000004], "xyz": [6.362883237184999, 7.774360726968, 1.0911493517680007], "properties": {}, "label": "Li"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.8634340000000001, 0.668792, 0.40666899999999995], "xyz": [4.166738921870999, 5.227444132416, 6.261452499493999], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.18853599999999998, 0.83193, 0.768975], "xyz": [-4.967222709329004, 6.502571198639999, 11.83985117085], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.4725750000000001, 0.667841, 0.07545299999999999], "xyz": [3.5517745589640004, 5.220010880568, 1.161744257478], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.5274249999999999, 0.16784100000000013, 0.424547], "xyz": [1.0233429410359962, 1.311886880568001, 6.536718742522], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.811464, 0.33192999999999984, 0.731025], "xyz": [0.901853209328995, 2.594447198639999, 11.25553782915], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.13656599999999985, 0.16879200000000005, 0.09333100000000005], "xyz": [0.4083785781289977, 1.3193201324160004, 1.4370105005060008], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.8634340000000001, 0.831208, 0.906669], "xyz": [-0.1535045781290041, 6.496927867584, 13.959915499494], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.18853599999999998, 0.66807, 0.26897499999999996], "xyz": [-0.6469792093290014, 5.221800801360001, 4.14138817085], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.4725750000000001, 0.832159, 0.575453], "xyz": [-0.7684689410360024, 6.504361119432, 8.860207257478], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.5274249999999999, 0.332159, 0.924547], "xyz": [-3.2969005589640066, 2.5962371194319998, 14.235181742522], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.811464, 0.16807000000000005, 0.23102500000000004], "xyz": [5.222096709328998, 1.3136768013600004, 3.5570748291500007], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.13656599999999985, 0.33120799999999995, 0.593331], "xyz": [-3.911864921871005, 2.5888038675839997, 9.135473500506], "properties": {}, "label": "Fe"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.8582900000000003, 0.247245, 0.40666500000000005], "xyz": [4.121015746834999, 1.9325282367599999, 6.261390911790001], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.1938299999999999, 0.243425, 0.775511], "xyz": [-4.976604891227005, 1.9026701693999999, 11.940485479186], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.45281000000000027, 0.250637, 0.07057500000000005], "xyz": [3.4181060443850013, 1.959040949976, 1.0866380524500008], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.5471899999999997, 0.750637, 0.42942499999999995], "xyz": [1.1570114556149953, 5.867164949976, 6.61182494755], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.80617, 0.743425, 0.724489], "xyz": [0.9112353912269953, 5.8107941694, 11.154903520814], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.14170999999999967, 0.7472449999999999, 0.09333499999999995], "xyz": [0.4541017531649969, 5.84065223676, 1.4370720882099992], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.8582900000000003, 0.252755, 0.906665], "xyz": [-0.19922775316500285, 1.97559576324, 13.95985391179], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.1938299999999999, 0.256575, 0.27551099999999984], "xyz": [-0.6563613912270014, 2.0054538306, 4.242022479185998], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.45281000000000027, 0.249363, 0.570575], "xyz": [-0.9021374556150015, 1.949083050024, 8.78510105245], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.5471899999999997, 0.749363, 0.929425], "xyz": [-3.1632320443850075, 5.857207050024, 14.31028794755], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.80617, 0.756575, 0.22448900000000005], "xyz": [5.231478891226998, 5.9135778305999995, 3.456440520814001], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.14170999999999967, 0.7527550000000001, 0.593335], "xyz": [-3.866141746835006, 5.88371976324, 9.13553508821], "properties": {}, "label": "P"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9231160000000003, 0.423993, 0.394123], "xyz": [4.806035406975001, 3.314034438264, 6.068282665898], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.07887299999999994, 0.887091, 0.636902], "xyz": [-4.8015396431210045, 6.933723254567999, 9.806332963252], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.26297000000000004, 0.384828, 0.846845], "xyz": [-4.9779401313450045, 3.007911085344, 13.03880979847], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9270079999999999, 0.207942, 0.50482], "xyz": [3.884180162547996, 1.625326241616, 7.772676183320001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.426786, 0.798287, 0.967166], "xyz": [-4.560369710096006, 6.239609167176, 14.891383331716], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7150040000000002, 0.740422, 0.280471], "xyz": [3.936812667067, 5.787321976656, 4.318391232146], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5646000000000002, 0.248886, 0.17159599999999997], "xyz": [3.539647813348001, 1.945354699728, 2.6420509138959996], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.23832399999999992, 0.070174, 0.825191], "xyz": [-5.010074093053005, 0.548497387152, 12.705404762866001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.37095500000000015, 0.429888, 0.03679399999999999], "xyz": [2.981860561077001, 3.3601112202239998, 0.5665144952439999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.99846, 0.256409, 0.709606], "xyz": [2.7503207259379963, 2.004156333432, 10.925751071156], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3013460000000001, 0.122367, 0.04145399999999999], "xyz": [2.322398707808001, 0.956450819016, 0.6382641704039999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6573250000000003, 0.238032, 0.361372], "xyz": [2.724713101161, 1.860517143936, 5.564017942472001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.34267499999999973, 0.738032, 0.13862799999999997], "xyz": [1.8504043988389969, 5.768641143936, 2.1344450575279996], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6986539999999999, 0.622367, 0.458546], "xyz": [2.252718792191996, 4.864574819016, 7.0601988295960005], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0015399999999999858, 0.756409, 0.790394], "xyz": [-6.815690225938005, 5.912280333432, 12.169637928844], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6290449999999999, 0.929888, 0.463206], "xyz": [1.5932569389229956, 7.268235220224001, 7.131948504756], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.761676, 0.570174, 0.674809], "xyz": [0.9447045930529958, 4.4566213871519995, 10.389984237134], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.4353999999999998, 0.7488859999999999, 0.32840400000000003], "xyz": [1.0354696866519961, 5.853478699727999, 5.056412086104], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.2849959999999998, 0.24042200000000014, 0.21952899999999997], "xyz": [0.6383048329329972, 1.879197976656001, 3.3800717678539995], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.573214, 0.29828699999999997, 0.532834], "xyz": [0.4950002100959967, 2.3314851671759995, 8.204005668284001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.07299200000000006, 0.707942, 0.99518], "xyz": [-7.949549662548004, 5.533450241615999, 15.32271281668], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.73703, 0.884828, 0.653155], "xyz": [0.9125706313449946, 6.916035085343999, 10.05657920153], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.921127, 0.38709099999999985, 0.863098], "xyz": [0.7361701431209955, 3.025599254567999, 13.289056036748], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.07688399999999973, 0.9239930000000001, 0.105877], "xyz": [-0.23091790697500303, 7.2221584382640005, 1.630180334102], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9231160000000003, 0.07600699999999999, 0.894123], "xyz": [0.4857919069749972, 0.5940895617359999, 13.766745665898], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.07887299999999994, 0.612909, 0.13690200000000008], "xyz": [-0.481296143121002, 4.790648745432001, 2.1078699632520013], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.26297000000000004, 0.115172, 0.34684500000000007], "xyz": [-0.6576966313450026, 0.900212914656, 5.3403467984700015], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9270079999999999, 0.29205800000000004, 0.0048200000000000465], "xyz": [8.204423662547999, 2.2827977583840005, 0.07421318332000072], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.426786, 0.701713, 0.46716599999999997], "xyz": [-0.24012621009600288, 5.484762832824, 7.1929203317159995], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7150040000000002, 0.759578, 0.780471], "xyz": [-0.3834308329330032, 5.937050023344, 12.016854232146], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5646000000000002, 0.251114, 0.671596], "xyz": [-0.7805956866520019, 1.962769300272, 10.340513913896], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.23832399999999992, 0.429826, 0.325191], "xyz": [-0.6898305930530029, 3.359626612848, 5.006941762866], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.37095500000000015, 0.07011200000000001, 0.536794], "xyz": [-1.3383829389230013, 0.548012779776, 8.264977495244], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.99846, 0.243591, 0.20960599999999996], "xyz": [7.070564225937999, 1.9039676665679999, 3.2272880711559995], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3013460000000001, 0.377633, 0.541454], "xyz": [-1.9978447921920015, 2.951673180984, 8.336727170404], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6573250000000003, 0.261968, 0.861372], "xyz": [-1.5955303988390028, 2.0476068560639997, 13.262480942472001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.34267499999999973, 0.761968, 0.638628], "xyz": [-2.469839101161006, 5.955730856064, 9.832908057528], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0015399999999999858, 0.743591, 0.29039400000000004], "xyz": [-2.495446725938002, 5.812091666568, 4.471174928844], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6986539999999999, 0.877633, 0.958546], "xyz": [-2.0675247078080066, 6.859797180984, 14.758661829596], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6290449999999999, 0.570112, 0.963206], "xyz": [-2.726986561077007, 4.456136779775999, 14.830411504756], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.761676, 0.929826, 0.174809], "xyz": [5.264948093052999, 7.267750612848, 2.691521237134], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.4353999999999998, 0.7511140000000001, 0.828404], "xyz": [-3.2847738133480067, 5.870893300272001, 12.754875086104], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.2849959999999998, 0.259578, 0.719529], "xyz": [-3.6819386670670053, 2.028926023344, 11.078534767854], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.573214, 0.20171300000000003, 0.03283400000000003], "xyz": [4.8152437100959995, 1.5766388328240002, 0.5055426682840005], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.07299200000000006, 0.792058, 0.49517999999999995], "xyz": [-3.6293061625480014, 6.190921758384, 7.62424981668], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.73703, 0.615172, 0.15315500000000004], "xyz": [5.232814131344997, 4.808336914656, 2.3581162015300006], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.921127, 0.11290900000000004, 0.36309800000000003], "xyz": [5.056413643120997, 0.8825247454320003, 5.590593036748], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.07688399999999973, 0.5760069999999999, 0.605877], "xyz": [-4.551161406975005, 4.502213561735999, 9.328643334102], "properties": {}, "label": "O"}]} | false | 14 | monoclinic | -6.779282 | -7.494139 | -2.407929 | 0.069509 | false | null | AVAILABLE | null | 3.6118 | 4.843 | 1.2312 | 1.309756 | false | false | None | null | null | true | FM | 47.999961 | 0.044838 | 3.999997 | 12 | 3 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"O2-",
"Li+",
"Fe2+",
"P5+"
] | true | 5,400 |
mp-1072204 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.687188, 0.0, 0.0], [0.0, 5.687188, 0.0], [0.0, 0.0, 5.687188]], "pbc": [true, true, true], "a": 5.687188, "b": 5.687188, "c": 5.687188, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 183.94701917652662}, "properties": {}, "sites": [{"species": [{"element": "Th", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [2.843594, 0.0, 0.0], "properties": {}, "label": "Th"}, {"species": [{"element": "Th", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.843594, 2.843594, 2.843594], "properties": {}, "label": "Th"}, {"species": [{"element": "Th", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 2.843594], "properties": {}, "label": "Th"}, {"species": [{"element": "Th", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 2.843594, 0.0], "properties": {}, "label": "Th"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.25, 0.25, 0.75], "xyz": [1.421797, 1.421797, 4.265391], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.25, 0.75, 0.75], "xyz": [1.421797, 4.265391, 4.265391], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.25, 0.75, 0.25], "xyz": [1.421797, 4.265391, 1.421797], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [1.421797, 1.421797, 1.421797], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.75, 0.25, 0.25], "xyz": [4.265391, 1.421797, 1.421797], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.75, 0.75, 0.25], "xyz": [4.265391, 4.265391, 1.421797], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [4.265391, 4.265391, 4.265391], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.75, 0.25, 0.75], "xyz": [4.265391, 1.421797, 4.265391], "properties": {}, "label": "N"}]} | false | 225 | cubic | -8.571252 | -31.41444 | -0.836852 | 0.628866 | false | null | AVAILABLE | AVAILABLE | 0 | null | null | 5.237026 | false | true | None | AVAILABLE | AVAILABLE | true | FM | 1.709459 | 0.037173 | 1.709459 | 2 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Th4+",
"N2-"
] | true | 15,862 |
mp-1097351 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.84083, 0.0, 0.0], [0.0, 10.589502, 0.0], [0.0, 0.0, 14.968354]], "pbc": [true, true, true], "a": 8.84083, "b": 10.589502, "c": 14.968354, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 1401.337106392353}, "properties": {}, "sites": [{"species": [{"element": "Nb", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Nb"}, {"species": [{"element": "Nb", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [4.420415, 5.294751, 7.484177], "properties": {}, "label": "Nb"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.24872300000000003, 0.0, 0.0], "xyz": [2.1989177600900005, 0.0, 0.0], "properties": {}, "label": "V"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.751277, 0.0, 0.0], "xyz": [6.64191223991, 0.0, 0.0], "properties": {}, "label": "V"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.748723, 0.5, 0.5], "xyz": [6.619332760090001, 5.294751, 7.484177], "properties": {}, "label": "V"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.251277, 0.5, 0.5], "xyz": [2.2214972399099997, 5.294751, 7.484177], "properties": {}, "label": "V"}, {"species": [{"element": "Re", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [4.420415, 0.0, 0.0], "properties": {}, "label": "Re"}, {"species": [{"element": "Re", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 5.294751, 7.484177], "properties": {}, "label": "Re"}]} | false | 71 | orthorhombic | -5.989809 | -22.180612 | 4.150348 | 4.389491 | false | null | AVAILABLE | null | 0 | -3.327 | -3.2989 | -3.299861 | false | true | None | null | AVAILABLE | true | FiM | 2.379732 | 0.003396 | 2.379732 | 3 | 2 | AVAILABLE | null | null | null | null | null | null | null | null | null | [] | true | 2,394 |
mp-756213 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.9330578981698245, 0.0, 0.0], [-3.4665289490849123, 6.004204265723414, 0.0], [0.0, 0.0, 19.280638140182244]], "pbc": [true, true, true], "a": 6.9330578981698245, "b": 6.9330578981698245, "c": 19.280638140182244, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 802.6046833309107}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.6628560000000001, 0.64488, 0.12146899999999994], "xyz": [2.3601238374633797, 3.871991246879715, 2.341999834249796], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.6846426666666667, 0.9961893333333334, 0.21186433333333338], "xyz": [1.2933480847877843, 5.981324244668164, 4.084879545810952], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.31154666666666664, 0.3153573333333332, 0.21186433333333338], "xyz": [1.066775752675595, 1.8934698460271597, 4.084879545810952], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.012394666666666615], "xyz": [0.0, 4.0028028438156085, 0.23897708286817784], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666667, 0.3209386666666667], "xyz": [-4.440892098500626e-16, 4.002802843815609, 6.18790229719257], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.35512, 0.017976000000000103, 0.12146899999999994], "xyz": [2.3997531964093173, 0.1079315758806447, 2.341999834249796], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.9820239999999999, 0.3371439999999999, 0.12146899999999994], "xyz": [5.63970981338204, 2.024281442963054, 2.341999834249796], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.003810666666666518, 0.6884533333333334, 0.21186433333333338], "xyz": [-2.36012383746338, 4.133614440751503, 4.084879545810952], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.32952266666666663, 0.9782133333333334, 0.45480233333333325], "xyz": [-1.1064051116215339, 5.8733926687875195, 8.768879214310543], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.3513093333333335, 0.32952266666666663, 0.5451976666666667], "xyz": [1.2933480847877854, 1.9785214008525542, 10.5117589258717], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.9782133333333333, 0.6486906666666665, 0.5451976666666667], "xyz": [4.533304701760507, 3.894871267934964, 10.5117589258717], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.0, 0.3457279999999999], "xyz": [0.0, 0.0, 6.665856462928925], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.0, 0.654272], "xyz": [0.0, 0.0, 12.614781677253317], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.02178666666666662, 0.3513093333333334, 0.45480233333333325], "xyz": [-1.066775752675595, 2.109332997788449, 8.768879214310543], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.6486906666666665, 0.6704773333333331, 0.45480233333333325], "xyz": [2.173180864297127, 4.025682864870858, 8.768879214310543], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.6704773333333331, 0.02178666666666662, 0.5451976666666667], "xyz": [4.572934060706444, 0.13081159693589384, 10.5117589258717], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.9961893333333334, 0.31154666666666664, 0.7881356666666666], "xyz": [5.8266527865482916, 1.8705898249719102, 15.195758594371291], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.017975999999999992, 0.6628560000000001, 0.878531], "xyz": [-2.1731808642971284, 3.9799228227603596, 16.938638305932447], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.6448799999999999, 0.9820239999999998, 0.878531], "xyz": [1.0667757526755945, 5.896272689842768, 16.938638305932447], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.6666666666666666, 0.33333333333333326, 0.6790613333333333], "xyz": [3.466528949084912, 2.0014014219078042, 13.092735842989674], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333335, 0.9876053333333333], "xyz": [3.4665289490849114, 2.0014014219078056, 19.041661057314066], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.6884533333333334, 0.6846426666666667, 0.7881356666666666], "xyz": [2.399753196409318, 4.110734419696254, 15.195758594371291], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.31535733333333327, 0.003810666666666407, 0.7881356666666666], "xyz": [2.173180864297128, 0.022880021055248462, 15.195758594371291], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.33714399999999983, 0.3551199999999999, 0.878531], "xyz": [1.1064051116215325, 2.132213018843698, 16.938638305932447], "properties": {}, "label": "Li"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.3333333333333333], "xyz": [3.466528949084912, 2.0014014219078042, 6.426879380060748], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.6666666666666666], "xyz": [0.0, 4.0028028438156085, 12.853758760121496], "properties": {}, "label": "Bi"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.6516296666666666, 0.6497013333333334, 0.2504573333333333], "xyz": [2.2655777269060366, 3.9009395170461896, 4.828977213555004], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.6685949999999998, 0.9849629999999998, 0.082876], "xyz": [1.2210050921493312, 5.913919046179729, 1.5979021665057438], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.316368, 0.3314050000000001, 0.082876], "xyz": [1.0445726347567053, 1.9898233146820685, 1.5979021665057438], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.35029866666666665, 0.0019283333333331987, 0.2504573333333333], "xyz": [2.4219563143282072, 0.01157810722573584, 4.828977213555004], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.9980716666666668, 0.34837033333333345, 0.2504573333333333], "xyz": [5.712052806020494, 2.091686641451488, 4.828977213555004], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.015037000000000078, 0.683632, 0.082876], "xyz": [-2.265577726906036, 4.104666170585029, 1.5979021665057438], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.31829633333333307, 0.9830346666666667, 0.5837906666666666], "xyz": [-1.2009512221788774, 5.902340938953994, 11.25585659361575], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.33526166666666635, 0.31829633333333307, 0.4162093333333333], "xyz": [1.2210050921493303, 1.91111620236412, 8.02478154656649], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.9830346666666666, 0.6647383333333334, 0.4162093333333333], "xyz": [4.511101583841617, 3.991224736589873, 8.02478154656649], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.016965333333333277, 0.3352616666666665, 0.5837906666666666], "xyz": [-1.0445726347567055, 2.01297952913354, 11.25585659361575], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.6647383333333334, 0.6817036666666667, 0.5837906666666666], "xyz": [2.2455238569355815, 4.093088063359292, 11.25585659361575], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.6817036666666667, 0.016965333333333277, 0.4162093333333333], "xyz": [4.6674801712637874, 0.10186332676941928, 8.02478154656649], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.9849629999999998, 0.316368, 0.9171239999999999], "xyz": [5.732106675990948, 1.899538095138385, 17.6827359736765], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.0019283333333330877, 0.6516296666666666, 0.7495426666666667], "xyz": [-2.2455238569355824, 3.9125176242719255, 14.451660926627241], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.6497013333333332, 0.9980716666666667, 0.7495426666666667], "xyz": [1.0445726347567046, 5.992626158497677, 14.451660926627241], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.683632, 0.6685949999999998, 0.9171239999999999], "xyz": [2.421956314328207, 4.014380951041344, 17.6827359736765], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.33140500000000017, 0.015036999999999967, 0.9171239999999999], "xyz": [2.245523856935582, 0.09028521954368278, 17.6827359736765], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.3483703333333334, 0.35029866666666676, 0.7495426666666667], "xyz": [1.2009512221788754, 2.103264748677225, 14.451660926627241], "properties": {}, "label": "S"}]} | false | 148 | trigonal | -3.982295 | -4.183495 | -1.254026 | 0.070241 | false | null | AVAILABLE | null | 0 | null | null | 1.604914 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0.934184 | 0.003492 | 0.934184 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"S1.83333333-",
"Li+",
"Bi3+"
] | true | 21,801 |
mp-570947 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.763254, 0.0, 0.0], [0.0, 21.999282, 0.0], [0.0, 0.0, 8.23122]], "pbc": [true, true, true], "a": 4.763254, "b": 21.999282, "c": 8.23122, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 862.5344640701985}, "properties": {}, "sites": [{"species": [{"element": "Yb", "occu": 1}], "abc": [0.5, 0.165441, 0.031574000000000074], "xyz": [2.381627, 3.639583213362, 0.25989254028000064], "properties": {}, "label": "Yb"}, {"species": [{"element": "Yb", "occu": 1}], "abc": [0.5, 0.0, 0.965439], "xyz": [2.381627, 0.0, 7.946740805580001], "properties": {}, "label": "Yb"}, {"species": [{"element": "Yb", "occu": 1}], "abc": [0.5, 0.33209199999999994, 0.9664089999999999], "xyz": [2.381627, 7.305785557943999, 7.954725088979999], "properties": {}, "label": "Yb"}, {"species": [{"element": "Yb", "occu": 1}], "abc": [0.0, 0.334559, 0.5315740000000001], "xyz": [0.0, 7.360057786638, 4.375502540280001], "properties": {}, "label": "Yb"}, {"species": [{"element": "Yb", "occu": 1}], "abc": [0.0, 0.16790800000000006, 0.46640899999999985], "xyz": [0.0, 3.6938554420560012, 3.839115088979999], "properties": {}, "label": "Yb"}, {"species": [{"element": "Yb", "occu": 1}], "abc": [0.0, 0.0, 0.5324660000000001], "xyz": [0.0, 0.0, 4.382844788520001], "properties": {}, "label": "Yb"}, {"species": [{"element": "Yb", "occu": 1}], "abc": [0.0, 0.665441, 0.5315740000000001], "xyz": [0.0, 14.639224213361999, 4.375502540280001], "properties": {}, "label": "Yb"}, {"species": [{"element": "Yb", "occu": 1}], "abc": [0.0, 0.5, 0.46543899999999994], "xyz": [0.0, 10.999641, 3.8311308055799995], "properties": {}, "label": "Yb"}, {"species": [{"element": "Yb", "occu": 1}], "abc": [0.0, 0.8320919999999999, 0.46640899999999985], "xyz": [0.0, 18.305426557944, 3.839115088979999], "properties": {}, "label": "Yb"}, {"species": [{"element": "Yb", "occu": 1}], "abc": [0.5, 0.834559, 0.03157399999999999], "xyz": [2.381627, 18.359698786638003, 0.2598925402799999], "properties": {}, "label": "Yb"}, {"species": [{"element": "Yb", "occu": 1}], "abc": [0.5, 0.6679080000000001, 0.9664089999999999], "xyz": [2.381627, 14.693496442056002, 7.954725088979999], "properties": {}, "label": "Yb"}, {"species": [{"element": "Yb", "occu": 1}], "abc": [0.5, 0.5, 0.032466000000000106], "xyz": [2.381627, 10.999641, 0.2672347885200009], "properties": {}, "label": "Yb"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.5, 0.432084, 0.662527], "xyz": [2.381627, 9.505537763688, 5.45340549294], "properties": {}, "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.0, 0.23504199999999997, 0.8352250000000001], "xyz": [0.0, 5.1707552398439995, 6.874920724500001], "properties": {}, "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.5, 0.264958, 0.3352250000000001], "xyz": [2.381627, 5.828885760156001, 2.759310724500001], "properties": {}, "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.5, 0.09405399999999983, 0.6639909999999998], "xyz": [2.381627, 2.0691204692279963, 5.465455999019999], "properties": {}, "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.0, 0.40594600000000014, 0.16399099999999978], "xyz": [0.0, 8.930520530772004, 1.3498459990199982], "properties": {}, "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.0, 0.06791599999999998, 0.16252699999999987], "xyz": [0.0, 1.4941032363119995, 1.3377954929399989], "properties": {}, "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.0, 0.932084, 0.16252699999999987], "xyz": [0.0, 20.505178763688, 1.3377954929399989], "properties": {}, "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.5, 0.735042, 0.3352250000000001], "xyz": [2.381627, 16.170396239844, 2.759310724500001], "properties": {}, "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.0, 0.764958, 0.8352250000000001], "xyz": [0.0, 16.828526760156002, 6.874920724500001], "properties": {}, "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.0, 0.5940539999999999, 0.16399099999999978], "xyz": [0.0, 13.068761469227997, 1.3498459990199982], "properties": {}, "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.5, 0.9059460000000001, 0.6639909999999998], "xyz": [2.381627, 19.930161530772004, 5.465455999019999], "properties": {}, "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.5, 0.567916, 0.6625269999999999], "xyz": [2.381627, 12.493744236312, 5.453405492939999], "properties": {}, "label": "Sn"}, {"species": [{"element": "Au", "occu": 1}], "abc": [0.5, 0.07651849999999988, 0.3330734999999999], "xyz": [2.381627, 1.6833520597169973, 2.7416012546699995], "properties": {}, "label": "Au"}, {"species": [{"element": "Au", "occu": 1}], "abc": [0.5, 0.23769849999999992, 0.6642595], "xyz": [2.381627, 5.229196332476999, 5.46766608159], "properties": {}, "label": "Au"}, {"species": [{"element": "Au", "occu": 1}], "abc": [0.0, 0.2623015000000001, 0.1642595], "xyz": [0.0, 5.770444667523002, 1.35205608159], "properties": {}, "label": "Au"}, {"species": [{"element": "Au", "occu": 1}], "abc": [0.5, 0.399624, 0.33415100000000003], "xyz": [2.381627, 8.791441069968, 2.7504703942200006], "properties": {}, "label": "Au"}, {"species": [{"element": "Au", "occu": 1}], "abc": [0.0, 0.4234815000000001, 0.8330734999999999], "xyz": [0.0, 9.316288940283004, 6.857211254669999], "properties": {}, "label": "Au"}, {"species": [{"element": "Au", "occu": 1}], "abc": [0.0, 0.10037600000000002, 0.8341510000000001], "xyz": [0.0, 2.2081999300320003, 6.866080394220001], "properties": {}, "label": "Au"}, {"species": [{"element": "Au", "occu": 1}], "abc": [0.0, 0.5765184999999999, 0.8330734999999999], "xyz": [0.0, 12.682993059716999, 6.857211254669999], "properties": {}, "label": "Au"}, {"species": [{"element": "Au", "occu": 1}], "abc": [0.0, 0.7376984999999999, 0.1642595], "xyz": [0.0, 16.228837332477, 1.35205608159], "properties": {}, "label": "Au"}, {"species": [{"element": "Au", "occu": 1}], "abc": [0.5, 0.7623015000000001, 0.6642595], "xyz": [2.381627, 16.770085667523002, 5.46766608159], "properties": {}, "label": "Au"}, {"species": [{"element": "Au", "occu": 1}], "abc": [0.0, 0.899624, 0.8341510000000001], "xyz": [0.0, 19.791082069968, 6.866080394220001], "properties": {}, "label": "Au"}, {"species": [{"element": "Au", "occu": 1}], "abc": [0.5, 0.9234815000000001, 0.3330734999999998], "xyz": [2.381627, 20.315929940283002, 2.7416012546699986], "properties": {}, "label": "Au"}, {"species": [{"element": "Au", "occu": 1}], "abc": [0.5, 0.600376, 0.3341510000000001], "xyz": [2.381627, 13.207840930032, 2.750470394220001], "properties": {}, "label": "Au"}]} | false | 44 | orthorhombic | null | null | null | null | false | null | null | AVAILABLE | 0 | null | null | 5.398087 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0.004369 | 0.00001 | 0.000728 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [] | false | 24,469 |
mp-699501 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.220721, 0.0, 0.0], [0.0, 11.12017, 0.0], [-6.927214000000001, 0.0, 16.747259]], "pbc": [true, true, true], "a": 7.220721, "b": 11.12017, "c": 18.123382074405345, "alpha": 90.0, "beta": 112.47158721231173, "gamma": 90.0, "volume": 1344.7319640999858}, "properties": {}, "sites": [{"species": [{"element": "Ba", "occu": 1}], "abc": [0.8130440000000001, 0.322469, 0.24702000000000002], "xyz": [4.159603482444, 3.58591009973, 4.13690791818], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.8130440000000001, 0.177531, 0.74702], "xyz": [0.6959964824440004, 1.97417490027, 12.51053741818], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.1869559999999999, 0.677531, 0.75298], "xyz": [-3.866096482444002, 7.5342599002699995, 12.61035108182], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.1869559999999999, 0.822469, 0.25298], "xyz": [-0.40248948244400085, 9.14599509973, 4.2367215818199995], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.46474699999999997, 0.476359, 0.376088], "xyz": [0.7505663637549995, 5.29719306103, 6.298443142791999], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.46474699999999997, 0.023641000000000023, 0.876088], "xyz": [-2.713040636245001, 0.26289193897000024, 14.672072642792], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.535253, 0.523641, 0.623912], "xyz": [-0.4570593637550009, 5.82297693897, 10.448815857208], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.535253, 0.976359, 0.12391200000000002], "xyz": [3.0065476362449997, 10.85727806103, 2.0751863572080005], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.20563300000000007, 0.02046199999999998, 0.624938], "xyz": [-2.844260741339, 0.22754091853999978, 10.465998544942], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.20563300000000007, 0.479538, 0.124938], "xyz": [0.6193462586610005, 5.33254408146, 2.092369044942], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.7943669999999999, 0.979538, 0.375062], "xyz": [3.1377677413389993, 10.89262908146, 6.281260455058], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.7943669999999999, 0.520462, 0.875062], "xyz": [-0.3258392586610013, 5.78762591854, 14.654889955058], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.05847400000000014, 0.33007200000000003, 0.4885250000000001], "xyz": [-2.961892779596, 3.6704567522400002, 8.181454702975001], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.05847400000000014, 0.16992799999999997, 0.9885250000000001], "xyz": [-6.4254997795960005, 1.8896282477599997, 16.555084202975003], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.9415259999999999, 0.669928, 0.5114749999999999], "xyz": [3.255399779595999, 7.449713247759999, 8.565804297024998], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.9415259999999999, 0.830072, 0.011474999999999902], "xyz": [6.719006779596, 9.23054175224, 0.19217479702499835], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.576702, 0.169261, 0.508429], "xyz": [0.6422077553359999, 1.88221109437, 8.514792146111], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.576702, 0.330739, 0.00842900000000002], "xyz": [4.1058147553360005, 3.67787390563, 0.14116264611100032], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.42329799999999995, 0.830739, 0.491571], "xyz": [-0.34870075533600087, 9.23795890563, 8.232466853889], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.42329799999999995, 0.669261, 0.991571], "xyz": [-3.8123077553360014, 7.44229609437, 16.606096353889], "properties": {}, "label": "Ba"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.969581, 0.06102300000000005, 0.227298], "xyz": [5.426532000129001, 0.6785861339100006, 3.806618476182], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.969581, 0.43897699999999995, 0.727298], "xyz": [1.9629250001290002, 4.881498866089999, 12.180247976182], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.030418999999999974, 0.938977, 0.772702], "xyz": [-5.133025000129002, 10.44158386609, 12.940640523817999], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.030418999999999974, 0.561023, 0.272702], "xyz": [-1.6694180001290004, 6.2386711339100005, 4.567011023818], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.31687399999999993, 0.28772299999999995, 0.2539690000000001], "xyz": [0.5287611337879983, 3.199528672909999, 4.253284620971002], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.31687399999999993, 0.21227700000000005, 0.7539690000000001], "xyz": [-2.934845866212002, 2.3605563270900007, 12.626914120971001], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.6831260000000001, 0.712277, 0.7460309999999999], "xyz": [-0.23525413378799964, 7.92064132709, 12.493974379028998], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.6831260000000001, 0.787723, 0.2460309999999999], "xyz": [3.2283528662120013, 8.75961367291, 4.120344879028998], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.789126, 0.579531, 0.3309850000000001], "xyz": [3.4052547540559996, 6.44448324027, 5.543091520115001], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.789126, 0.920469, 0.8309850000000001], "xyz": [-0.058352245944001346, 10.23577175973, 13.916721020115002], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.210874, 0.420469, 0.6690149999999999], "xyz": [-3.1117477540559997, 4.67568675973, 11.204167479884998], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.210874, 0.07953100000000002, 0.16901499999999992], "xyz": [0.35185924594400064, 0.8843982402700002, 2.8305379798849986], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.6523600000000003, 0.931026, 0.6658040000000001], "xyz": [0.0983427615040009, 10.35316739442, 11.150392031236], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.6523600000000003, 0.568974, 0.16580400000000006], "xyz": [3.5619497615040014, 6.32708760558, 2.776762531236001], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.3476399999999997, 0.06897399999999998, 0.33419599999999994], "xyz": [0.19516423849599818, 0.7670026055799998, 5.596866968763999], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.3476399999999997, 0.43102600000000013, 0.8341959999999999], "xyz": [-3.2684427615040024, 4.793082394420002, 13.970496468763999], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.17879900000000015, 0.206855, 0.35955199999999987], "xyz": [-1.1996359540489985, 2.3002627653500003, 6.021510467967998], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.17879900000000015, 0.293145, 0.8595519999999999], "xyz": [-4.663242954048999, 3.2598222346499997, 14.395139967967998], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.8212009999999998, 0.793145, 0.6404480000000001], "xyz": [1.4931429540489978, 8.81990723465, 10.725748532032002], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.8212009999999998, 0.706855, 0.14044800000000013], "xyz": [4.956749954048998, 7.86034776535, 2.352119032032002], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.984356, 0.29055699999999995, 0.637878], "xyz": [2.6890426287839997, 3.2310432346899995, 10.682708076402], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.984356, 0.20944300000000005, 0.13787799999999995], "xyz": [6.152649628784, 2.3290417653100004, 2.309078576401999], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.01564399999999999, 0.709443, 0.36212200000000005], "xyz": [-2.3955356287840006, 7.88912676531, 6.064550923598], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.01564399999999999, 0.790557, 0.862122], "xyz": [-5.859142628784001, 8.79112823469, 14.438180423598], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.609081, 0.240402, 0.34497], "xyz": [2.008322953821, 2.67331110834, 5.77730193723], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.609081, 0.259598, 0.84497], "xyz": [-1.4552840461790009, 2.88677389166, 14.15093143723], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.390919, 0.759598, 0.65503], "xyz": [-1.7148159538210002, 8.44685889166, 10.96995706277], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.390919, 0.740402, 0.15503], "xyz": [1.7487910461790002, 8.23339610834, 2.59632756277], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.41478800000000016, 0.257267, 0.65264], "xyz": [-1.5259085228119997, 2.86085277539, 10.92993111376], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.41478800000000016, 0.24273299999999998, 0.1526399999999999], "xyz": [1.937698477188002, 2.69923222461, 2.556301613759998], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.5852119999999998, 0.742733, 0.34736], "xyz": [1.8194155228119988, 8.25931722461, 5.81732788624], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.5852119999999998, 0.757267, 0.84736], "xyz": [-1.6441914771880013, 8.42093777539, 14.19095738624], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.20887, 0.047404, 0.426102], "xyz": [-1.4435077445580002, 0.52714053868, 7.136040554418], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.20887, 0.452596, 0.926102], "xyz": [-4.907114744558001, 5.03294446132, 15.509670054417999], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.79113, 0.952596, 0.573898], "xyz": [1.7370147445579995, 10.59302946132, 9.611218445582], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.79113, 0.547404, 0.07389800000000002], "xyz": [5.200621744558, 6.08722553868, 1.2375889455820004], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.849531, 0.447291, 0.572589], "xyz": [2.167779794804999, 4.97395195947, 9.589296283551], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.849531, 0.052709000000000006, 0.07258900000000001], "xyz": [5.631386794805, 0.58613304053, 1.2156667835510002], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.15046899999999996, 0.552709, 0.427411], "xyz": [-1.8742727948050004, 6.14621804053, 7.157962716448999], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.15046899999999996, 0.947291, 0.927411], "xyz": [-5.337879794805001, 10.534036959469999, 15.531592216448999], "properties": {}, "label": "H"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.868773, 0.07597299999999996, 0.24944200000000016], "xyz": [4.545229330744999, 0.8448326754099995, 4.1774697794780025], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.868773, 0.42402700000000004, 0.7494420000000002], "xyz": [1.0816223307449988, 4.715252324590001, 12.551099279478002], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.13122699999999998, 0.924027, 0.7505579999999998], "xyz": [-4.251722330745, 10.27533732459, 12.569789220521997], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.13122699999999998, 0.575973, 0.25055799999999984], "xyz": [-0.7881153307449992, 6.404917675409999, 4.196159720521997], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.4366029999999999, 0.322144, 0.2498879999999999], "xyz": [1.421560798731, 3.5822960444799996, 4.184939056991998], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.4366029999999999, 0.17785600000000001, 0.7498879999999999], "xyz": [-2.042046201269, 1.9777889555200001, 12.558568556991998], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5633970000000001, 0.677856, 0.7501120000000001], "xyz": [-1.1280537987310009, 7.53787395552, 12.562319943008001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5633970000000001, 0.822144, 0.2501120000000001], "xyz": [2.335553201269, 9.14238104448, 4.188690443008002], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.854981, 0.508599, 0.361232], "xyz": [3.6712478936529993, 5.65570734183, 6.049645863088], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.854981, 0.991401, 0.861232], "xyz": [0.20764089365299832, 11.02454765817, 14.423275363087999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.145019, 0.491401, 0.638768], "xyz": [-3.3777408936530002, 5.4644626581699995, 10.697613136912], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.145019, 0.008599000000000023, 0.138768], "xyz": [0.08586610634699987, 0.09562234183000026, 2.323983636912], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6035550000000002, 0.0017859999999999543, 0.632332], "xyz": [-0.02219681989299893, 0.01986062361999949, 10.589827777987999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6035550000000002, 0.49821400000000005, 0.1323319999999999], "xyz": [3.441410180107002, 5.54022437638, 2.2161982779879983], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3964449999999998, 0.998214, 0.367668], "xyz": [0.31570381989299845, 11.10030937638, 6.157431222012], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3964449999999998, 0.501786, 0.867668], "xyz": [-3.1479031801070025, 5.57994562362, 14.531060722012], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.214515, 0.290755, 0.3732389999999999], "xyz": [-1.0365534608309994, 3.23324502835, 6.250730201900998], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.214515, 0.20924500000000001, 0.8732389999999999], "xyz": [-4.500160460831, 2.32683997165, 14.624359701900998], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.785485, 0.709245, 0.6267610000000001], "xyz": [1.3300604608309987, 7.88692497165, 10.496528798099002], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.785485, 0.790755, 0.12676100000000012], "xyz": [4.793667460830999, 8.793330028349999, 2.1228992980990022], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9554410000000001, 0.207758, 0.6193], "xyz": [2.6089492627610005, 2.31030427886, 10.371577498699999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9554410000000001, 0.292242, 0.11929999999999996], "xyz": [6.072556262761001, 3.24978072114, 1.9979479986999993], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.044558999999999904, 0.792242, 0.38070000000000004], "xyz": [-2.3154422627610014, 8.80986572114, 6.375681501300001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.044558999999999904, 0.707758, 0.8807], "xyz": [-5.779049262761002, 7.87038927886, 14.7493110013], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7313000000000001, 0.22167099999999995, 0.392123], "xyz": [2.5641933319780006, 2.4650192040699994, 6.566985440857], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7313000000000001, 0.27832900000000005, 0.892123], "xyz": [-0.8994136680220004, 3.0950657959300005, 14.940614940857], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.26869999999999994, 0.778329, 0.607877], "xyz": [-2.270686331978001, 8.65515079593, 10.180273559143], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.26869999999999994, 0.721671, 0.107877], "xyz": [1.1929206680219995, 8.025104204069999, 1.806644059143], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.439403, 0.28394299999999995, 0.605236], "xyz": [-1.019792822941001, 3.1574944303099994, 10.136044048123999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.439403, 0.21605700000000005, 0.10523600000000011], "xyz": [2.443814177058999, 2.4025905696900005, 1.7624145481240017], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.560597, 0.716057, 0.394764], "xyz": [1.313299822941, 7.962675569690001, 6.611214951876], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.560597, 0.783943, 0.894764], "xyz": [-2.150307177059, 8.71757943031, 14.984844451876], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.1852330000000001, 0.05857599999999996, 0.4756100000000001], "xyz": [-1.9571364375470006, 0.6513750779199996, 7.965163852990002], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.1852330000000001, 0.44142400000000004, 0.9756100000000001], "xyz": [-5.420743437547001, 4.908709922080001, 16.338793352990002], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8147669999999999, 0.941424, 0.5243899999999999], "xyz": [2.2506434375469997, 10.46879492208, 8.782095147009999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8147669999999999, 0.558576, 0.024389999999999912], "xyz": [5.714250437547, 6.211460077919999, 0.4084656470099985], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7294820000000002, 0.44722300000000004, 0.52289], "xyz": [1.6452150680620012, 4.97319578791, 8.756974258509999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7294820000000002, 0.05277699999999996, 0.022889999999999855], "xyz": [5.108822068062003, 0.5868892120899996, 0.38334475850999755], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.2705179999999998, 0.552777, 0.47711000000000003], "xyz": [-1.351708068062002, 6.14697421209, 7.99028474149], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.2705179999999998, 0.947223, 0.97711], "xyz": [-4.815315068062003, 10.53328078791, 16.36391424149], "properties": {}, "label": "O"}]} | false | 14 | monoclinic | -5.491078 | -5.765878 | -2.043111 | 0.012382 | false | null | AVAILABLE | AVAILABLE | 3.7544 | 3.6107 | -0.1437 | -0.099671 | true | false | None | AVAILABLE | AVAILABLE | false | NM | 0.000282 | 0 | 0.000014 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"H+",
"Ba2+",
"O2-"
] | false | 13,418 |
mp-637179 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.896994, 0.0, 0.0], [0.0, 5.896994, 0.0], [0.0, 0.0, 5.896994]], "pbc": [true, true, true], "a": 5.896994, "b": 5.896994, "c": 5.896994, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 205.0652433306749}, "properties": {}, "sites": [{"species": [{"element": "Ca", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [2.948497, 0.0, 0.0], "properties": {}, "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 2.948497, 0.0], "properties": {}, "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 2.948497], "properties": {}, "label": "Ca"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Sn"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.948497, 2.948497, 2.948497], "properties": {}, "label": "N"}]} | false | 221 | cubic | -2.929088 | -3.001288 | 0.671642 | 1.465755 | false | null | AVAILABLE | AVAILABLE | 0 | null | null | 1.529621 | false | true | None | AVAILABLE | AVAILABLE | true | FM | 1.001337 | 0.004883 | 1.001337 | 1 | 1 | AVAILABLE | AVAILABLE | AVAILABLE | 8.372 | 0.292 | null | null | null | null | null | [] | false | 14,537 |
mp-2646995 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.591234, 0.0, 0.0], [0.0, 5.591234, 0.0], [0.0, 0.0, 10.204818]], "pbc": [true, true, true], "a": 5.591234, "b": 5.591234, "c": 10.204818, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 319.021975778954}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.795617, 2.795617, 0.0], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.0, 0.75], "xyz": [2.795617, 0.0, 7.6536135], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.5, 0.75], "xyz": [0.0, 2.795617, 7.6536135], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 5.102409], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.5, 0.25], "xyz": [0.0, 2.795617, 2.5512045], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.0, 0.25], "xyz": [2.795617, 0.0, 2.5512045], "properties": {}, "label": "Li"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.795617, 2.795617, 5.102409], "properties": {}, "label": "P"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.21302900000000002, 0.786971, 0.8832025], "xyz": [1.1910949877860002, 4.400139012214, 9.012920769645], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.786971, 0.21302900000000002, 0.8832025], "xyz": [4.400139012214, 1.1910949877860002, 9.012920769645], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.713029, 0.713029, 0.6167975], "xyz": [3.986711987786, 3.986711987786, 6.294306230355], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.28697099999999987, 0.286971, 0.6167975], "xyz": [1.6045220122139991, 1.6045220122139998, 6.294306230355], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.713029, 0.28697099999999987, 0.3832024999999999], "xyz": [3.986711987786, 1.6045220122139991, 3.9105117696449985], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.28697099999999987, 0.713029, 0.3832024999999999], "xyz": [1.6045220122139991, 3.986711987786, 3.9105117696449985], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.21302900000000013, 0.21302900000000013, 0.11679750000000011], "xyz": [1.1910949877860009, 1.1910949877860009, 1.191897230355001], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.7869709999999999, 0.786971, 0.11679750000000011], "xyz": [4.400139012213999, 4.400139012214, 1.191897230355001], "properties": {}, "label": "S"}]} | false | 121 | tetragonal | -4.384331 | -7.106365 | -1.068591 | 0.007421 | false | null | AVAILABLE | null | 2.9579 | 4.2624 | 1.3045 | 1.434385 | false | false | None | null | null | false | NM | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"P5+",
"Li+",
"S2-"
] | true | 5,231 |
mp-1186158 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.64556822, 0.0, 0.0], [0.0, 4.64556822, 0.0], [0.0, 0.0, 9.3801854]], "pbc": [true, true, true], "a": 4.64556822, "b": 4.64556822, "c": 9.3801854, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 202.43663350677951}, "properties": {}, "sites": [{"species": [{"element": "Na", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.32278411, 2.32278411, 4.6900927], "properties": {}, "label": "Na"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.0, 0.5, 0.25], "xyz": [0.0, 2.32278411, 2.34504635], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.5, 0.0, 0.25], "xyz": [2.32278411, 0.0, 2.34504635], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.32278411, 2.32278411, 0.0], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.5, 0.0, 0.75], "xyz": [2.32278411, 0.0, 7.03513905], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.0, 0.5, 0.75], "xyz": [0.0, 2.32278411, 7.03513905], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 4.6900927], "properties": {}, "label": "In"}]} | false | 139 | tetragonal | -17.971243 | -17.971243 | -0.146255 | 0.009501 | false | null | AVAILABLE | null | 0 | null | null | 5.629735 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [] | true | 12,013 |
mp-664427 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.716437, 0.0, 0.0], [-2.7122239999999986, 5.555913000000001, 0.0], [-0.19700300000000054, -2.8845619999999994, 6.717431]], "pbc": [true, true, true], "a": 5.716437, "b": 6.182582655310401, "c": 7.31323371386516, "alpha": 110.03739982834061, "beta": 91.54361346287875, "gamma": 116.02019184893297, "volume": 213.34578752566912}, "properties": {}, "sites": [{"species": [{"element": "Sc", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Sc"}, {"species": [{"element": "Cr", "occu": 1}], "abc": [0.319877, 0.917927, 0.316331], "xyz": [-0.723385077391999, 4.187446170329002, 2.124931665661], "properties": {}, "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1}], "abc": [0.680123, 0.08207299999999995, 0.6836690000000001], "xyz": [3.5305950773920003, -1.516095170329, 4.592499334339001], "properties": {}, "label": "Cr"}, {"species": [{"element": "Ag", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [1.4036050000000004, 1.335675500000001, 3.3587155], "properties": {}, "label": "Ag"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.273022, 0.525227, 0.957919], "xyz": [-0.052533128990999794, 0.154938770773001, 6.434754786089], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.922194, 0.652915, 0.80152], "xyz": [3.342910325258001, 1.3155048021550013, 5.38415529512], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.726978, 0.474773, 0.042081000000000035], "xyz": [2.8597431289910005, 2.516412229227001, 0.28267621391100023], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.07780600000000004, 0.347085, 0.19848], "xyz": [-0.5357003252579993, 1.3558461978450005, 1.33327570488], "properties": {}, "label": "H"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.574894, 0.825337, 0.25182], "xyz": [0.9982372177300013, 3.8591101648410007, 1.69158347442], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.141629, 0.862349, 0.179515], "xyz": [-1.5646353918479987, 4.273313872207002, 1.2058796259650002], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.858371, 0.13765099999999997, 0.820485], "xyz": [4.371845391848001, -1.6019628722069994, 5.511551374035], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.494543, 0.228201, 0.279504], "xyz": [2.153028547755, 0.4616182852650005, 1.8775488342239999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.074468, 0.751314, 0.550276], "xyz": [-1.7204462546479993, 2.5869299805700012, 3.6964410609560003], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.143838, 0.347605, 0.060719], "xyz": [-0.13250358347099964, 1.7561154182870002, 0.40787569288900005], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.856162, 0.6523950000000001, 0.939281], "xyz": [2.939713583471, 0.9152355817130013, 6.309555307111], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.425106, 0.174663, 0.7481800000000001], "xyz": [1.8089727822699997, -1.1877591648409997, 5.025847525580001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.505457, 0.771799, 0.720496], "xyz": [0.6541814522450009, 2.2097327147350017, 4.839882165776], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.925532, 0.24868599999999996, 0.449724], "xyz": [4.527656254648001, 0.08442101943000035, 3.020989939044], "properties": {}, "label": "O"}]} | false | 2 | triclinic | -4.102521 | -4.706299 | 0.381746 | 2.106632 | false | null | AVAILABLE | null | 0 | null | null | 1.367862 | false | true | None | null | null | true | FM | 1.152823 | 0.005404 | 1.152823 | 2 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"O2-",
"H+",
"Sc3+",
"Cr5+",
"O-",
"Ag+"
] | true | 7,181 |
mp-4952 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.60167783, 0.0, 0.0], [0.0, 7.60167783, 0.0], [0.0, 0.0, 3.90525792]], "pbc": [true, true, true], "a": 7.60167783, "b": 7.60167783, "c": 3.90525792, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 225.6673043081622}, "properties": {}, "sites": [{"species": [{"element": "La", "occu": 1}], "abc": [0.8280557, 0.32805569999999995, 0.5], "xyz": [6.29461265669513, 2.4937737416951307, 1.95262896], "properties": {}, "label": "La"}, {"species": [{"element": "La", "occu": 1}], "abc": [0.6719443, 0.8280557, 0.5], "xyz": [5.10790408830487, 6.29461265669513, 1.95262896], "properties": {}, "label": "La"}, {"species": [{"element": "La", "occu": 1}], "abc": [0.32805569999999995, 0.17194430000000005, 0.5], "xyz": [2.4937737416951307, 1.3070651733048693, 1.95262896], "properties": {}, "label": "La"}, {"species": [{"element": "La", "occu": 1}], "abc": [0.17194430000000005, 0.6719443, 0.5], "xyz": [1.3070651733048693, 5.10790408830487, 1.95262896], "properties": {}, "label": "La"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [3.800838915, 3.800838915, 0.0], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Mg"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.62008575, 0.12008574999999999, 0.0], "xyz": [4.713692098473922, 0.9128531834739224, 0.0], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.87991425, 0.62008575, 0.0], "xyz": [6.6888246465260774, 4.713692098473922, 0.0], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.37991425, 0.87991425, 0.0], "xyz": [2.8879857315260775, 6.6888246465260774, 0.0], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.12008574999999999, 0.37991425, 0.0], "xyz": [0.9128531834739224, 2.8879857315260775, 0.0], "properties": {}, "label": "Ni"}]} | false | 127 | tetragonal | -17.774676 | -4.918682 | -0.306131 | 0 | true | -0.01548 | null | AVAILABLE | 0 | null | null | 7.26006 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0.000009 | 0 | 0.000004 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [] | false | 18,333 |
mp-1100606 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.4066, 0.0, 0.0], [0.0, 2.884529, 0.0], [-0.0647669999999992, 0.0, 11.820084]], "pbc": [true, true, true], "a": 8.4066, "b": 2.884529, "c": 11.820261440904977, "alpha": 90.0, "beta": 90.31394350616536, "gamma": 90.0, "volume": 286.62618015119324}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.749413, 0.5, 0.11928700000000003], "xyz": [6.292289464671, 1.4422645, 1.4099823601080004], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.252277, 0.5, 0.371769], "xyz": [2.096713465377, 1.4422645, 4.394340808596], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.748486, 0.5, 0.626371], "xyz": [6.251654237043, 1.4422645, 7.403757835164], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.50929, 0.0, 0.995907], "xyz": [4.216895405331, 0.0, 11.771704396188], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.997108, 0.0, 0.248309], "xyz": [8.366205883796999, 0.0, 2.935033237956], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.504673, 0.0, 0.500298], "xyz": [4.210181241234, 0.0, 5.913564385032], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.253908, 0.5, 0.877918], "xyz": [2.0776428776940006, 1.4422645, 10.377064505112], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.985805, 0.0, 0.755421], "xyz": [8.238341961093, 0.0, 8.929139675364], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.749659, 0.5, 0.878458], "xyz": [6.245188260114, 1.4422645, 10.383447350471998], "properties": {}, "label": "Li"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.990301, 0.0, 0.997918], "xyz": [8.260432231494, 0.0, 11.795474585111998], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.253694, 0.5, 0.6257360000000001], "xyz": [2.0921769368880003, 1.4422645, 7.3962520818240005], "properties": {}, "label": "Mn"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.500905, 0.0, 0.24869699999999995], "xyz": [4.194800614401, 0.0, 2.9396194305479995], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.997448, 0.0, 0.49906799999999996], "xyz": [8.352823219644, 0.0, 5.899025681712], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.527928, 0.0, 0.757502], "xyz": [4.389018392765999, 0.0, 8.953737270168], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.251293, 0.5, 0.12451400000000001], "xyz": [2.1044553355619997, 1.4422645, 1.471765939176], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.746463, 0.5, 0.3762], "xyz": [6.250850510399999, 1.4422645, 4.446715600799999], "properties": {}, "label": "Co"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.004245, 0.5, 0.11275500000000005], "xyz": [0.02838321391500008, 1.4422645, 1.3327735714200006], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.503577, 0.5, 0.36625700000000005], "xyz": [4.209649041081001, 1.4422645, 4.329188505588], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.016218, 0.5, 0.6097779999999999], "xyz": [0.09684474707400048, 1.4422645, 7.207627181351999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.772446, 0.0, 0.0005549999999999722], "xyz": [6.493608597914999, 0.0, 0.006560146619999671], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.252597, 0.0, 0.24549299999999996], "xyz": [2.107582095069, 0.0, 2.9017478814119992], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.750655, 0.0, 0.49502199999999996], "xyz": [6.278395233126, 0.0, 5.851201621847999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.494813, 0.5, 0.866895], "xyz": [4.103548777335001, 1.4422645, 10.24677171918], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.241822, 0.0, 0.734059], "xyz": [1.9853580259470007, 0.0, 8.676639040956], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.493941, 0.5, 0.13218399999999997], "xyz": [4.143803249472, 1.4422645, 1.5624259834559995], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.995421, 0.5, 0.38922900000000005], "xyz": [8.342896983957, 1.4422645, 4.6007194752360006], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.477956, 0.5, 0.633651], "xyz": [3.9769452352829995, 1.4422645, 7.489808046683999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.233297, 0.0, 0.005793000000000048], "xyz": [1.9608593649689998, 0.0, 0.06847374661200056], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.746682, 0.0, 0.25801300000000005], "xyz": [6.260346173228999, 0.0, 3.0497353330920003], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.253654, 0.0, 0.513992], "xyz": [2.0990779965360002, 0.0, 6.075428615328], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0028599999999999993, 0.5, 0.888089], "xyz": [-0.0334759842629993, 1.4422645, 10.497286579476], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.741168, 0.0, 0.744861], "xyz": [6.182460496413, 0.0, 8.804319588323999], "properties": {}, "label": "O"}]} | false | 6 | monoclinic | -5.817004 | -6.520691 | -1.820453 | 0.085976 | false | null | AVAILABLE | null | 0 | null | null | 2.868126 | false | true | None | null | null | true | FM | 12.000187 | 0.041867 | 12.000187 | 6 | 23 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Co3+",
"Li+",
"O2-",
"Mn4+"
] | true | 8,638 |
mp-1189461 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[11.092144, 0.0, 0.0], [0.0, 11.709348, 0.0], [-2.787329999999999, 0.0, 5.00721]], "pbc": [true, true, true], "a": 11.092144, "b": 11.709348, "c": 5.730738217106064, "alpha": 90.0, "beta": 119.10308087834088, "gamma": 90.0, "volume": 650.3453184022688}, "properties": {}, "sites": [{"species": [{"element": "Ho", "occu": 1}], "abc": [0.2699265, 0.8626555, 0.26618600000000026], "xyz": [2.2521153840359993, 10.101133453614, 1.3328492010600013], "properties": {}, "label": "Ho"}, {"species": [{"element": "Ho", "occu": 1}], "abc": [0.7300735, 0.8626555, 0.23381399999999974], "xyz": [7.446363615964001, 10.101133453614, 1.1707557989399986], "properties": {}, "label": "Ho"}, {"species": [{"element": "Ho", "occu": 1}], "abc": [0.7300735, 0.13734449999999998, 0.7338139999999997], "xyz": [6.052698615964002, 1.6082145463859998, 3.6743607989399987], "properties": {}, "label": "Ho"}, {"species": [{"element": "Ho", "occu": 1}], "abc": [0.2699265, 0.13734449999999998, 0.7661860000000003], "xyz": [0.8584503840359998, 1.6082145463859998, 3.836454201060001], "properties": {}, "label": "Ho"}, {"species": [{"element": "Ho", "occu": 1}], "abc": [0.7699265, 0.3626555, 0.26618600000000026], "xyz": [7.798187384035999, 4.246459453614, 1.3328492010600013], "properties": {}, "label": "Ho"}, {"species": [{"element": "Ho", "occu": 1}], "abc": [0.23007350000000004, 0.3626555, 0.23381399999999974], "xyz": [1.9002916159640013, 4.246459453614, 1.1707557989399986], "properties": {}, "label": "Ho"}, {"species": [{"element": "Ho", "occu": 1}], "abc": [0.23007350000000004, 0.6373445, 0.7338139999999997], "xyz": [0.5066266159640018, 7.462888546386, 3.6743607989399987], "properties": {}, "label": "Ho"}, {"species": [{"element": "Ho", "occu": 1}], "abc": [0.7699265, 0.6373445, 0.7661860000000003], "xyz": [6.4045223840359995, 7.462888546386, 3.836454201060001], "properties": {}, "label": "Ho"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.6010295, 0.1412175, 0.1169690000000001], "xyz": [6.340674559477999, 1.65356485119, 0.5856883464900005], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.3989705, 0.1412175, 0.3830309999999999], "xyz": [3.357804440522001, 1.65356485119, 1.9179166535099994], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.3989705, 0.8587825, 0.8830309999999999], "xyz": [1.9641394405220014, 10.05578314881, 4.421521653509999], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.6010295, 0.8587825, 0.6169690000000001], "xyz": [4.9470095594779995, 10.05578314881, 3.0892933464900003], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.5, 0.497019, 0.25], "xyz": [4.8492394999999995, 5.819768433612, 1.2518025], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.5, 0.502981, 0.75], "xyz": [3.4555745000000004, 5.889579566388, 3.7554074999999996], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.1010295000000001, 0.6412175, 0.1169690000000001], "xyz": [0.7946025594780011, 7.50823885119, 0.5856883464900005], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.8989705, 0.6412175, 0.3830309999999999], "xyz": [8.903876440522, 7.50823885119, 1.9179166535099994], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.8989705, 0.3587825, 0.8830309999999999], "xyz": [7.510211440522001, 4.2011091488100005, 4.421521653509999], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.1010295000000001, 0.3587825, 0.6169690000000001], "xyz": [-0.5990624405219984, 4.2011091488100005, 3.0892933464900003], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.0, 0.997019, 0.25], "xyz": [-0.6968324999999997, 11.674442433612, 1.2518025], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.0, 0.0029810000000001224, 0.75], "xyz": [-2.0904974999999992, 0.034905566388001436, 3.7554074999999996], "properties": {}, "label": "Co"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.8313765, 0.0936555, 0.3304170000000002], "xyz": [8.300766639605998, 1.096644841614, 1.6544673065700009], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.16862350000000004, 0.0936555, 0.16958299999999982], "xyz": [1.397712360394001, 1.096644841614, 0.849137693429999], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.16862350000000004, 0.9063445, 0.6695829999999998], "xyz": [0.004047360394001442, 10.612703158386001, 3.352742693429999], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.8313765, 0.9063445, 0.8304170000000002], "xyz": [6.907101639605999, 10.612703158386001, 4.15807230657], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.5, 0.28399300000000005, 0.25], "xyz": [4.8492394999999995, 3.3253728665640008, 1.2518025], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.5, 0.716007, 0.75], "xyz": [3.4555745000000004, 8.383975133436, 3.7554074999999996], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.5, 0.993458, 0.25], "xyz": [4.8492394999999995, 11.632745445384, 1.2518025], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.5, 0.006542000000000048, 0.75], "xyz": [3.4555745000000004, 0.07660255461600056, 3.7554074999999996], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.5, 0.726234, 0.25], "xyz": [4.8492394999999995, 8.503726635432, 1.2518025], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.5, 0.27376599999999995, 0.75], "xyz": [3.4555745000000004, 3.2056213645679996, 3.7554074999999996], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.33137649999999996, 0.5936555, 0.3304170000000002], "xyz": [2.754694639605999, 6.951318841614, 1.6544673065700009], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.6686235, 0.5936555, 0.16958299999999982], "xyz": [6.943784360394001, 6.951318841614, 0.849137693429999], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.6686235, 0.4063444999999999, 0.6695829999999998], "xyz": [5.550119360394001, 4.758029158385999, 3.352742693429999], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.33137649999999996, 0.4063444999999999, 0.8304170000000002], "xyz": [1.361029639606, 4.758029158385999, 4.15807230657], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.0, 0.783993, 0.25], "xyz": [-0.6968324999999997, 9.180046866564, 1.2518025], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.0, 0.21600699999999984, 0.75], "xyz": [-2.0904974999999992, 2.529301133435998, 3.7554074999999996], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.0, 0.49345799999999995, 0.25], "xyz": [-0.6968324999999997, 5.778071445384, 1.2518025], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.0, 0.506542, 0.75], "xyz": [-2.0904974999999992, 5.931276554616001, 3.7554074999999996], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.0, 0.22623400000000005, 0.25], "xyz": [-0.6968324999999997, 2.6490526354320005, 1.2518025], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.0, 0.773766, 0.75], "xyz": [-2.0904974999999992, 9.060295364567999, 3.7554074999999996], "properties": {}, "label": "Ge"}]} | false | 15 | monoclinic | -5.938893 | -5.938893 | -0.567818 | 0 | true | -0.028754 | null | null | 0 | null | null | 4.981368 | false | true | None | null | null | true | FM | 1.026063 | 0.003155 | 0.513031 | 2 | 2 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Co2+",
"Ho2+",
"Ge2-"
] | false | 15,733 |
mp-1198568 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[10.576438266704203, 0.0, 0.0], [0.0, 6.784024, 0.0], [-1.4840473150238611, 0.0, 9.167500012185409]], "pbc": [true, true, true], "a": 10.576438266704203, "b": 6.784024, "c": 9.286843000000001, "alpha": 90.0, "beta": 99.19534897259487, "gamma": 90.0, "volume": 657.7755610453736}, "properties": {}, "sites": [{"species": [{"element": "Sc", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [-0.7420236575119306, 3.392012, 4.583750006092704], "properties": {}, "label": "Sc"}, {"species": [{"element": "Sc", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Sc"}, {"species": [{"element": "Sc", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [4.546195475840171, 0.0, 4.583750006092704], "properties": {}, "label": "Sc"}, {"species": [{"element": "Sc", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [5.288219133352102, 3.392012, 0.0], "properties": {}, "label": "Sc"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.063138, 0.40242199999999995, 0.844609], "xyz": [-0.5856645594118184, 2.7300405061279993, 7.742953017791907], "properties": {}, "label": "C"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.936862, 0.902422, 0.655391], "xyz": [8.936031853580229, 6.122052506127999, 6.008297000486206], "properties": {}, "label": "C"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.936862, 0.597578, 0.15539099999999995], "xyz": [9.67805551109216, 4.053983493872, 1.4245469943935023], "properties": {}, "label": "C"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.063138, 0.09757800000000005, 0.34460900000000017], "xyz": [0.15635909810011195, 0.6619714938720003, 3.159203011699203], "properties": {}, "label": "C"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.7135949999999999, 0.30210099999999995, 0.418486], "xyz": [6.926240440253709, 2.0494604344239997, 3.836470410099423], "properties": {}, "label": "C"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.28640500000000013, 0.802101, 0.08151399999999998], "xyz": [2.9081741689385634, 5.441472434423999, 0.7472795959932812], "properties": {}, "label": "C"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.28640500000000013, 0.697899, 0.581514], "xyz": [2.166150511426633, 4.734563565576, 5.3310296020859855], "properties": {}, "label": "C"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.7135949999999999, 0.19789900000000005, 0.918486], "xyz": [6.184216782741778, 1.3425515655760003, 8.420220416192128], "properties": {}, "label": "C"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.36032799999999987, 0.286243, 0.248602], "xyz": [3.442049717155429, 1.9418793818320002, 2.279058838029317], "properties": {}, "label": "C"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.6396720000000001, 0.786243, 0.251398], "xyz": [6.392364892036844, 5.333891381832, 2.3046911680633873], "properties": {}, "label": "C"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.6396720000000001, 0.713757, 0.751398], "xyz": [5.650341234524913, 4.842144618168, 6.888441174156092], "properties": {}, "label": "C"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.36032799999999987, 0.21375699999999997, 0.748602], "xyz": [2.7000260596434984, 1.4501326181679997, 6.862808844122021], "properties": {}, "label": "C"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.006414999999999947, 0.39725699999999997, 0.715972], "xyz": [-0.9946884727513572, 2.695001022168, 6.563673318724412], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.993585, 0.897257, 0.784028], "xyz": [9.345055766919767, 6.087013022168, 7.187576699553701], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.993585, 0.602743, 0.28402799999999995], "xyz": [10.087079424431698, 4.089022977832, 2.603826693460997], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.006414999999999947, 0.10274300000000003, 0.21597200000000005], "xyz": [-0.2526648152394265, 0.6970109778320002, 1.9799233126317075], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8062069999999999, 0.41355699999999995, 0.455066], "xyz": [7.851459090226146, 2.8055806133679995, 4.171817560545166], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.1937930000000001, 0.913557, 0.044933999999999974], "xyz": [1.9829555189661265, 6.197592613367999, 0.41193244554753894], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.1937930000000001, 0.586443, 0.544934], "xyz": [1.240931861454196, 3.978443386632, 4.995682451640244], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8062069999999999, 0.08644300000000005, 0.955066], "xyz": [7.109435432714216, 0.5864313866320003, 8.75556756663787], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.06471800000000003, 0.285149, 0.948023], "xyz": [-0.722425055986303, 1.9344576595759997, 8.691000864052047], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.935282, 0.785149, 0.551977], "xyz": [9.072792350154714, 5.3264696595759995, 5.0602491542260655], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.935282, 0.714851, 0.05197700000000005], "xyz": [9.814816007666645, 4.8495663404239995, 0.47649914813336147], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.06471800000000003, 0.21485100000000001, 0.44802300000000006], "xyz": [0.019598601525627424, 1.4575543404240001, 4.107250857959344], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6426839999999999, 0.213453, 0.492531], "xyz": [6.066368342882506, 1.448070274872, 4.515277948501692], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3573160000000001, 0.713453, 0.007469000000000003], "xyz": [3.7680462663097667, 4.840082274872, 0.06847205759101285], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3573160000000001, 0.786547, 0.507469], "xyz": [3.0260226087978364, 5.335953725127999, 4.652222063683717], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6426839999999999, 0.286547, 0.992531], "xyz": [5.324344685370575, 1.9439417251279998, 9.099027954594396], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3671579999999999, 0.17330800000000002, 0.355042], "xyz": [3.3563247943058787, 1.1757256313920001, 3.2548475393263323], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6328420000000001, 0.673308, 0.14495799999999998], "xyz": [6.478089814886394, 4.567737631392, 1.3289024667663722], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6328420000000001, 0.826692, 0.6449579999999999], "xyz": [5.736066157374464, 5.608298368608, 5.912652472859076], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3671579999999999, 0.326692, 0.8550420000000001], "xyz": [2.614301136793948, 2.216286368608, 7.838597545419037], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.44345499999999993, 0.347834, 0.177943], "xyz": [4.426098600184021, 2.3597142040159995, 1.631292454668308], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5565450000000001, 0.847834, 0.32205700000000004], "xyz": [5.408316009008251, 5.751726204015999, 2.9524575514243967], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5565450000000001, 0.652166, 0.822057], "xyz": [4.666292351496321, 4.424309795984, 7.536207557517101], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.44345499999999993, 0.15216600000000002, 0.677943], "xyz": [3.6840749426720905, 1.032297795984, 6.215042460761012], "properties": {}, "label": "O"}]} | false | 14 | monoclinic | -7.582507 | -7.994707 | -1.621503 | 0.562508 | false | null | AVAILABLE | null | 0.1292 | 0.5633 | 0.4341 | 0.563347 | true | false | None | null | null | true | FM | 12.000839 | 0.018245 | 3.00021 | 12 | 3 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"O2-",
"Sc3+",
"C3+"
] | false | 17,392 |
mp-1190474 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.221510710462059, 0.0, 0.0], [0.642754917132979, 7.971880931581102, 0.0], [2.2459466795408036, 3.6784312421335534, 7.042754558942435]], "pbc": [true, true, true], "a": 5.221510710462059, "b": 7.9977509007723535, "c": 8.256847138463264, "alpha": 62.230201501169354, "beta": 74.21607918136444, "gamma": 85.39034115635775, "volume": 293.1565013708795}, "properties": {}, "sites": [{"species": [{"element": "Tb", "occu": 1}], "abc": [0.926087, 0.748781, 0.982212], "xyz": [7.5228516389305575, 9.58219228302871, 6.917478040847967], "properties": {}, "label": "Tb"}, {"species": [{"element": "Tb", "occu": 1}], "abc": [0.073913, 0.25121899999999997, 0.017788000000000026], "xyz": [0.587360668205284, 2.0681198906859444, 0.12527651809446821], "properties": {}, "label": "Tb"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [1.1229733397704018, 1.8392156210667767, 3.5213772794712175], "properties": {}, "label": "Cu"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.48838500000000007, 0.729202, 0.6542639999999998], "xyz": [4.4882477377553, 8.21977665727407, 4.607820768751912], "properties": {}, "label": "Te"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.5116149999999999, 0.270798, 0.34573600000000015], "xyz": [3.621964569380542, 3.430535516440586, 2.434933790190523], "properties": {}, "label": "Te"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.25079399999999996, 0.747874, 0.25102499999999994], "xyz": [2.354012013247261, 6.88534068238186, 1.7679074631585243], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.749206, 0.25212599999999996, 0.7489750000000001], "xyz": [5.756200293888581, 4.764971491332795, 5.274847095783911], "properties": {}, "label": "S"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.137343, 0.587578, 0.2419309999999999], "xyz": [1.6381707203341382, 5.574028402857173, 1.7038606531995015], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.862657, 0.41242199999999996, 0.7580690000000001], "xyz": [6.472041586801704, 6.076283770857481, 5.338893905742934], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.13913600000000004, 0.748013, 0.434211], "xyz": [2.1825039017103323, 7.560285879352827, 3.058041499792954], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.860864, 0.25198699999999996, 0.565789], "xyz": [5.927708405425509, 4.090026294361827, 3.984713059149481], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.545389, 0.737335, 0.21479099999999984], "xyz": [3.8040893349376854, 6.668040751616458, 1.5127202944698035], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.454611, 0.26266500000000004, 0.7852090000000002], "xyz": [4.306122972198156, 4.982271422098196, 5.530034264472632], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.17515499999999995, 0.921374, 0.09317399999999987], "xyz": [1.7160552134289977, 7.687817974009158, 0.6562016132749015], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.824845, 0.07862599999999997, 0.9068260000000001], "xyz": [6.394157093706845, 3.962494199705498, 6.386552945667534], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.25124100000000005, 0.56179, 0.8898389999999999], "xyz": [3.671481804679244, 7.751734566621826, 6.266917673974777], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.748759, 0.43821, 0.11016100000000006], "xyz": [4.438730502456598, 3.898577607092829, 0.775836884967658], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.729382, 0.812524, 0.7434189999999999], "xyz": [6.0004091558643395, 9.211960257647688, 5.235717551454425], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.270618, 0.18747599999999998, 0.25658100000000006], "xyz": [2.109803151271503, 2.438351916066968, 1.8070370074880093], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.24925799999999998, 0.927352, 0.6574799999999998], "xyz": [3.3742283974459415, 9.811234698741565, 4.630470267413471], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.750742, 0.07264800000000005, 0.34252000000000016], "xyz": [4.7359839096899, 1.8390774749730896, 2.4122842915289637], "properties": {}, "label": "O"}]} | false | 2 | triclinic | -6.454942 | -6.912942 | -2.28104 | 0.00452 | false | null | AVAILABLE | null | 0.8843 | 3.8644 | 2.9801 | 2.980147 | false | false | None | null | null | true | FM | 0.999014 | 0.003408 | 0.999014 | 1 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Tb3+",
"Cu2+",
"O2-",
"Te4+",
"S6+"
] | false | 6,196 |
mp-1518971 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.48341292, 0.0, 0.0], [0.0, 8.48341292, 0.0], [0.0, 0.0, 8.48341292]], "pbc": [true, true, true], "a": 8.48341292, "b": 8.48341292, "c": 8.48341292, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 610.5367616925608}, "properties": {}, "sites": [{"species": [{"element": "Sr", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [4.24170646, 4.24170646, 4.24170646], "properties": {}, "label": "Sr"}, {"species": [{"element": "Sr", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Sr"}, {"species": [{"element": "Sr", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 4.24170646], "properties": {}, "label": "Sr"}, {"species": [{"element": "Sr", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 4.24170646, 0.0], "properties": {}, "label": "Sr"}, {"species": [{"element": "Sr", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [4.24170646, 0.0, 0.0], "properties": {}, "label": "Sr"}, {"species": [{"element": "Sr", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [4.24170646, 4.24170646, 0.0], "properties": {}, "label": "Sr"}, {"species": [{"element": "Sr", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [4.24170646, 0.0, 4.24170646], "properties": {}, "label": "Sr"}, {"species": [{"element": "Sr", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 4.24170646, 4.24170646], "properties": {}, "label": "Sr"}, {"species": [{"element": "Ce", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [6.362559689999999, 6.362559689999999, 6.362559689999999], "properties": {}, "label": "Ce"}, {"species": [{"element": "Ce", "occu": 1}], "abc": [0.75, 0.25, 0.25], "xyz": [6.362559689999999, 2.12085323, 2.12085323], "properties": {}, "label": "Ce"}, {"species": [{"element": "Ce", "occu": 1}], "abc": [0.25, 0.75, 0.25], "xyz": [2.12085323, 6.362559689999999, 2.12085323], "properties": {}, "label": "Ce"}, {"species": [{"element": "Ce", "occu": 1}], "abc": [0.25, 0.25, 0.75], "xyz": [2.12085323, 2.12085323, 6.362559689999999], "properties": {}, "label": "Ce"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [2.12085323, 2.12085323, 2.12085323], "properties": {}, "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.25, 0.75, 0.75], "xyz": [2.12085323, 6.362559689999999, 6.362559689999999], "properties": {}, "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.75, 0.25, 0.75], "xyz": [6.362559689999999, 2.12085323, 6.362559689999999], "properties": {}, "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.75, 0.75, 0.25], "xyz": [6.362559689999999, 6.362559689999999, 2.12085323], "properties": {}, "label": "Sn"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.21743665, 0.29024271, 0.49174779], "xyz": [1.8446048858915178, 2.462248755949813, 4.1716995550674465], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.21743665, 0.70975729, 0.50825221], "xyz": [1.8446048858915178, 6.0211641640501865, 4.311713364932553], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.78256335, 0.29024271, 0.50825221], "xyz": [6.638808034108481, 2.462248755949813, 4.311713364932553], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.78256335, 0.70975729, 0.49174779], "xyz": [6.638808034108481, 6.0211641640501865, 4.1716995550674465], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.29024271, 0.49174779, 0.21743665], "xyz": [2.462248755949813, 4.1716995550674465, 1.8446048858915178], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.70975729, 0.50825221, 0.21743665], "xyz": [6.0211641640501865, 4.311713364932553, 1.8446048858915178], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.29024271, 0.50825221, 0.78256335], "xyz": [2.462248755949813, 4.311713364932553, 6.638808034108481], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.70975729, 0.49174779, 0.78256335], "xyz": [6.0211641640501865, 4.1716995550674465, 6.638808034108481], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.49174779, 0.21743665, 0.29024271], "xyz": [4.1716995550674465, 1.8446048858915178, 2.462248755949813], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.50825221, 0.21743665, 0.70975729], "xyz": [4.311713364932553, 1.8446048858915178, 6.0211641640501865], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.50825221, 0.78256335, 0.29024271], "xyz": [4.311713364932553, 6.638808034108481, 2.462248755949813], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.49174779, 0.78256335, 0.70975729], "xyz": [4.1716995550674465, 6.638808034108481, 6.0211641640501865], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.28256335, 0.20975728999999999, 0.008252209999999982], "xyz": [2.397101574108482, 1.7794577040501864, 0.07000690493255304], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.28256335, 0.79024271, 0.99174779], "xyz": [2.397101574108482, 6.703955215949812, 8.413406015067446], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.71743665, 0.20975728999999999, 0.99174779], "xyz": [6.0863113458915175, 1.7794577040501864, 8.413406015067446], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.71743665, 0.79024271, 0.008252209999999982], "xyz": [6.0863113458915175, 6.703955215949812, 0.07000690493255304], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.20975728999999999, 0.008252209999999982, 0.28256335], "xyz": [1.7794577040501864, 0.07000690493255304, 2.397101574108482], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.79024271, 0.99174779, 0.28256335], "xyz": [6.703955215949812, 8.413406015067446, 2.397101574108482], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.20975728999999999, 0.99174779, 0.71743665], "xyz": [1.7794577040501864, 8.413406015067446, 6.0863113458915175], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.79024271, 0.008252209999999982, 0.71743665], "xyz": [6.703955215949812, 0.07000690493255304, 6.0863113458915175], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.008252209999999982, 0.28256335, 0.20975728999999999], "xyz": [0.07000690493255304, 2.397101574108482, 1.7794577040501864], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.99174779, 0.28256335, 0.79024271], "xyz": [8.413406015067446, 2.397101574108482, 6.703955215949812], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.99174779, 0.71743665, 0.20975728999999999], "xyz": [8.413406015067446, 6.0863113458915175, 1.7794577040501864], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.008252209999999982, 0.71743665, 0.79024271], "xyz": [0.07000690493255304, 6.0863113458915175, 6.703955215949812], "properties": {}, "label": "O"}]} | false | 201 | cubic | -6.998602 | -7.410802 | -3.106305 | 0.021115 | false | null | AVAILABLE | null | 2.2874 | 5.5131 | 3.2257 | 3.246771 | true | false | None | null | null | false | NM | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Sr2+",
"O2-",
"Sn4+",
"Ce4+"
] | true | 13,695 |
mp-685049 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.537714, 0.0, 0.0], [0.0, 7.802721, 0.0], [0.0, 0.0, 7.596471]], "pbc": [true, true, true], "a": 7.537714, "b": 7.802721, "c": 7.596471, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 446.78400582711487}, "properties": {}, "sites": [{"species": [{"element": "I", "occu": 1}], "abc": [0.733129, 0.5, 0.5], "xyz": [5.526116727106, 3.9013605, 3.7982355], "properties": {}, "label": "I"}, {"species": [{"element": "I", "occu": 1}], "abc": [0.73426, 0.0, 0.0], "xyz": [5.534641881640001, 0.0, 0.0], "properties": {}, "label": "I"}, {"species": [{"element": "I", "occu": 1}], "abc": [0.26574, 0.0, 0.5], "xyz": [2.00307211836, 0.0, 3.7982355], "properties": {}, "label": "I"}, {"species": [{"element": "I", "occu": 1}], "abc": [0.26687099999999997, 0.5, 0.0], "xyz": [2.011597272894, 3.9013605, 0.0], "properties": {}, "label": "I"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.016428, 0.0, 0.5], "xyz": [0.12382956559200002, 0.0, 3.7982355], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.017728, 0.5, 0.0], "xyz": [0.133628593792, 3.9013605, 0.0], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.752903, 0.044126, 0.760497], "xyz": [5.675167483742, 0.344302866846, 5.777093406087], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.752903, 0.955874, 0.23950300000000002], "xyz": [5.675167483742, 7.458418133154, 1.8193775939130001], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.75676, 0.527636, 0.741267], "xyz": [5.70424044664, 4.116996497556, 5.631013268757], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.75676, 0.472364, 0.258733], "xyz": [5.70424044664, 3.685724502444, 1.965457731243], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.794346, 0.733495, 0.5009159999999999], "xyz": [5.987552965044, 5.723256839895, 3.8051938674359995], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.796628, 0.766451, 0.986612], "xyz": [6.004754028392, 5.980403313171, 7.4947694462520005], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.794346, 0.266505, 0.4990840000000001], "xyz": [5.987552965044, 2.079464160105, 3.7912771325640007], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.796628, 0.233549, 0.013387999999999955], "xyz": [6.004754028392, 1.822317686829, 0.10170155374799966], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.468966, 0.381493, 0.915096], "xyz": [3.534931583724, 2.9766834424530004, 6.951500226216], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.468966, 0.6185069999999999, 0.08490399999999998], "xyz": [3.534931583724, 4.826037557546999, 0.6449707737839998], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.467861, 0.884321, 0.587178], "xyz": [3.5266024097540005, 6.900110037441, 4.460480648838], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.467861, 0.11567899999999998, 0.412822], "xyz": [3.5266024097540005, 0.9026109625589999, 3.1359903511620004], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.531034, 0.381493, 0.584904], "xyz": [4.002782416276, 2.9766834424530004, 4.443206273784], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.531034, 0.6185069999999999, 0.41509600000000013], "xyz": [4.002782416276, 4.826037557546999, 3.153264726216001], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.5321389999999999, 0.884321, 0.912822], "xyz": [4.011111590245999, 6.900110037441, 6.934225851162], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.5321389999999999, 0.11567899999999998, 0.08717799999999998], "xyz": [4.011111590245999, 0.9026109625589999, 0.6622451488379999], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.205654, 0.266505, 0.0009159999999999169], "xyz": [1.550161034956, 2.079464160105, 0.006958367435999369], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.205654, 0.733495, 0.9990840000000001], "xyz": [1.550161034956, 5.723256839895, 7.589512632564001], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.203372, 0.766451, 0.513388], "xyz": [1.532959971608, 5.980403313171, 3.899937053748], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.203372, 0.233549, 0.48661200000000004], "xyz": [1.532959971608, 1.822317686829, 3.6965339462520004], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.24324, 0.527636, 0.758733], "xyz": [1.8334735533600002, 4.116996497556, 5.763693231243], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.247097, 0.044126, 0.739503], "xyz": [1.8625465162580002, 0.344302866846, 5.6176130939130005], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.247097, 0.955874, 0.260497], "xyz": [1.8625465162580002, 7.458418133154, 1.978857906087], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.24324, 0.472364, 0.24126700000000012], "xyz": [1.8334735533600002, 3.685724502444, 1.832777768757001], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.982272, 0.5, 0.5], "xyz": [7.404085406208001, 3.9013605, 3.7982355], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.983572, 0.0, 0.0], "xyz": [7.413884434408001, 0.0, 0.0], "properties": {}, "label": "F"}]} | false | 17 | orthorhombic | -3.105826 | -3.510076 | -1.653361 | 0.047173 | false | null | AVAILABLE | null | 1.6861 | -0.0091 | -1.6952 | -1.675109 | false | false | None | null | AVAILABLE | false | NM | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"I7+",
"F-"
] | true | 6,411 |