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stringlengths 4
10
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stringlengths 463
256k
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bool 1
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int64 1
230
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values | uncorrected_energy_per_atom
float64 -85.89
-0.03
⌀ | energy_per_atom
float64 -86.36
-0.03
⌀ | formation_energy_per_atom
float64 -5.15
9.04
⌀ | energy_above_hull
float64 0
9.7
⌀ | is_stable
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classes | equilibrium_reaction_energy_per_atom
float64 -4.5
0
⌀ | decomposes_to
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value | xas
stringclasses 1
value | band_gap
float64 0
17.9
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float64 -7.33
14.3
⌀ | vbm
float64 -14.22
12.8
⌀ | efermi
float64 -13.85
19
⌀ | is_gap_direct
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classes | is_metal
bool 2
classes | es_source_calc_id
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stringclasses 1
value | dos
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value | is_magnetic
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classes | ordering
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values | total_magnetization
float64 0
256
⌀ | total_magnetization_normalized_vol
float64 0
0.24
⌀ | total_magnetization_normalized_formula_units
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214
⌀ | num_magnetic_sites
float64 0
134
⌀ | 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
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⌀ | e_total
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⌀ | e_ionic
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127k
⌀ | e_electronic
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⌀ | n
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216
⌀ | e_ij_max
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119
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10
⌀ | theoretical
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classes | __index_level_0__
int64 1
155k
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|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-555954 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[11.09067, 0.0, 0.0], [0.0, 11.043428, 0.0], [0.0, 0.0, 6.742504]], "pbc": [true, true, true], "a": 11.09067, "b": 11.043428, "c": 6.742504, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 825.8152527120668}, "properties": {}, "sites": [{"species": [{"element": "Ba", "occu": 1}], "abc": [0.5, 0.0, 0.949575], "xyz": [5.545335, 0.0, 6.4025132358], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.0, 0.0, 0.949575], "xyz": [0.0, 0.0, 6.4025132358], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.5, 0.5, 0.44957499999999984], "xyz": [5.545335, 5.521714, 3.031261235799999], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.0, 0.5, 0.44957499999999984], "xyz": [0.0, 5.521714, 3.031261235799999], "properties": {}, "label": "Ba"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.75, 0.788147, 0.463604], "xyz": [8.318002499999999, 8.703844647916, 3.1258518244160003], "properties": {}, "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.25, 0.21185299999999996, 0.463604], "xyz": [2.7726675, 2.3395833520839995, 3.1258518244160003], "properties": {}, "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.75, 0.28814699999999993, 0.963604], "xyz": [8.318002499999999, 3.1821306479159994, 6.497103824416], "properties": {}, "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.25, 0.711853, 0.963604], "xyz": [2.7726675, 7.861297352084, 6.497103824416], "properties": {}, "label": "Sn"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.75, 0.1714, 0.501854], "xyz": [8.318002499999999, 1.8928435592000001, 3.3837526024160005], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.25, 0.8286, 0.501854], "xyz": [2.7726675, 9.150584440800001, 3.3837526024160005], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.75, 0.6714, 0.0018540000000000223], "xyz": [8.318002499999999, 7.4145575592, 0.01250060241600015], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.25, 0.3286, 0.0018540000000000223], "xyz": [2.7726675, 3.6288704408, 0.01250060241600015], "properties": {}, "label": "Hg"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.581748, 0.26517650000000004, 0.7344835], "xyz": [6.4519750911600005, 2.9284575850420005, 4.952257936684], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.41825199999999996, 0.7348235, 0.7344835], "xyz": [4.638694908839999, 8.114970414958, 4.952257936684], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.75, 0.9478294999999999, 0.7007455], "xyz": [8.318002499999999, 10.467286839525999, 4.724779336732], "properties": {}, "label": "S"}, {"species": [{"element": "S", 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[0.9066400911600017, 2.593256414958001, 1.5810059366840006], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.75, 0.5983325, 0.6556545], "xyz": [8.318002499999999, 6.60764188381, 4.4207530888680004], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.25, 0.40166749999999984, 0.6556545], "xyz": [2.7726675, 4.435786116189998, 4.4207530888680004], "properties": {}, "label": "S"}]} | false | 40 | orthorhombic | -4.109167 | -4.396596 | -1.140645 | 0 | true | -0.026413 | null | AVAILABLE | 1.8593 | 3.7171 | 1.8578 | 1.902014 | false | false | None | AVAILABLE | AVAILABLE | false | NM | 0.000082 | 0 | 0.000041 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Hg2+",
"Sn4+",
"Ba2+",
"S2-"
] | false | 122,932 |
mp-1043588 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[10.043438175258771, 0.0, 0.0], [0.0, 9.418657800291465, 0.0], [-1.490166691822408, 0.0, 5.180582823896103]], "pbc": [true, true, true], "a": 10.043438175258771, "b": 9.418657800291465, "c": 5.390643297850847, "alpha": 90.0, "beta": 106.0475956398584, "gamma": 90.0, "volume": 490.06089651042646}, "properties": {}, "sites": [{"species": [{"element": "Zn", "occu": 1}], "abc": [0.5, 0.7500955, 0.25], "xyz": [4.649177414673783, 7.0648928320385265, 1.2951457059740257], "properties": {}, "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.5, 0.24990449999999997, 0.75], "xyz": [3.9040940687625794, 2.3537649682529382, 3.885437117922077], "properties": {}, "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.0, 0.2500955, 0.25], "xyz": [-0.372541672955602, 2.355563931892794, 1.2951457059740257], "properties": {}, "label": "Zn"}, {"species": 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[0.11481425, 0.2572747500000001, 0.6091614999999999], "xyz": [0.24537764427312891, 2.4231828309055374, 3.155811603878785], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.11481425, 0.7427252499999999, 0.10916149999999991], "xyz": [0.9904609901843329, 6.995474969385927, 0.565520191930734], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.88518575, 0.7427252499999999, 0.3908385000000001], "xyz": [8.307893839163233, 6.995474969385927, 2.0247712200173176], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6168045, 0.586516, 0.14674199999999993], "xyz": [5.976167821279995, 5.524193498395749, 0.7602090847441615], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3831955, 0.586516, 0.35325800000000007], "xyz": [3.3221870080675724, 5.524193498395749, 1.8300823272038897], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3831955, 0.41348399999999996, 0.8532580000000001], "xyz": [2.5771036621563685, 3.8944643018957157, 4.420373739151941], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6168045, 0.41348399999999996, 0.6467419999999999], "xyz": [5.2310844753687915, 3.8944643018957157, 3.350500496692213], "properties": {}, "label": "O"}]} | false | 15 | monoclinic | -6.167281 | -6.805081 | -1.936141 | 0.038492 | false | null | AVAILABLE | AVAILABLE | 1.2894 | 3.2776 | 1.9882 | 2.164256 | false | false | None | AVAILABLE | AVAILABLE | true | AFM | 0.000001 | 0 | 0 | 4 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Ge4+",
"Zn2+",
"Fe2+",
"O2-"
] | true | 102,862 |
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"Co3+",
"Sr2+",
"Fe3+",
"O2-",
"Ca2+"
] | true | 141,430 |
mp-16305 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.543535567821515, 0.0, 0.0], [-3.2717677839107573, 5.666868032300463, 0.0], [0.0, 0.0, 3.62777384]], "pbc": [true, true, true], "a": 6.543535567821515, "b": 6.543535567821515, "c": 3.62777384, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 134.5227606511143}, "properties": {}, "sites": [{"species": [{"element": "Sc", "occu": 1}], "abc": [0.4105424600000002, 0.4105424600000002, 0.5], "xyz": [1.3431995945554713, 2.326489942475993, 1.81388692], "properties": {}, "label": "Sc"}, {"species": [{"element": "Sc", "occu": 1}], "abc": [0.5894575399999997, 0.0, 0.5], "xyz": [3.8571363787105715, 0.0, 1.81388692], "properties": {}, "label": "Sc"}, {"species": [{"element": "Sc", "occu": 1}], "abc": [0.0, 0.5894575399999997, 0.5], "xyz": [-1.9285681893552857, 3.34037808982447, 1.81388692], "properties": {}, "label": "Sc"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.0], "xyz": [3.2717677839107573, 1.8889560107668208, 0.0], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.0], "xyz": [0.0, 3.7779120215336417, 0.0], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 1.81388692], "properties": {}, "label": "P"}, {"species": [{"element": "Ru", "occu": 1}], "abc": [0.0, 0.2434388900000001, 0.0], "xyz": [-0.796475517652995, 1.3795360635597094, 0.0], "properties": {}, "label": "Ru"}, {"species": [{"element": "Ru", "occu": 1}], "abc": [0.2434388900000001, 0.0, 0.0], "xyz": [1.59295103530599, 0.0, 0.0], "properties": {}, "label": "Ru"}, {"species": [{"element": "Ru", "occu": 1}], "abc": [0.7565611099999999, 0.7565611099999999, 0.0], "xyz": [2.4752922662577626, 4.287331968740753, 0.0], "properties": {}, "label": "Ru"}]} | false | 189 | hexagonal | -16.538617 | -8.196731 | -1.189282 | 0 | true | -0.193995 | null | AVAILABLE | 0 | null | null | 7.800834 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0.000011 | 0 | 0.000004 | 0 | 0 | null | AVAILABLE | AVAILABLE | 0.034 | 0.256 | null | null | null | null | null | [] | false | 49,225 |
mp-19918 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.293495216657676, 0.0, 0.0], [0.0, 10.871743113483031, 0.0], [0.0, 0.0, 4.00180246]], "pbc": [true, true, true], "a": 4.293495216657676, "b": 10.871743113483031, "c": 4.00180246, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 186.7952430439113}, "properties": {}, "sites": [{"species": [{"element": "Gd", "occu": 1}], "abc": [0.0, 0.8591211600000002, 0.25], "xyz": [0.0, 9.340144554877556, 1.000450615], "properties": {}, "label": "Gd"}, {"species": [{"element": "Gd", "occu": 1}], "abc": [0.5, 0.6408788399999998, 0.75], "xyz": [2.146747608328838, 6.967470115346992, 3.0013518450000003], "properties": {}, "label": "Gd"}, {"species": [{"element": "Gd", "occu": 1}], "abc": [0.5, 0.35912116000000016, 0.25], "xyz": [2.146747608328838, 3.90427299813604, 1.000450615], "properties": {}, "label": "Gd"}, {"species": [{"element": "Gd", "occu": 1}], "abc": [0.0, 0.14087883999999984, 0.75], "xyz": [0.0, 1.5315985586054761, 3.0013518450000003], "properties": {}, "label": "Gd"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.0, 0.580444745, 0.25], "xyz": [0.0, 6.310446159211164, 1.000450615], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.5, 0.919555255, 0.75], "xyz": [2.146747608328838, 9.997168511013383, 3.0013518450000003], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.5, 0.08044474499999987, 0.25], "xyz": [2.146747608328838, 0.8745746024696471, 1.000450615], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.0, 0.4195552550000001, 0.75], "xyz": [0.0, 4.561296954271868, 3.0013518450000003], "properties": {}, "label": "Ge"}]} | false | 63 | orthorhombic | -29.548725 | -10.206692 | -0.857117 | 0 | true | -0.100074 | null | AVAILABLE | 0 | null | null | 4.785144 | false | true | None | AVAILABLE | AVAILABLE | true | FM | 14.977182 | 0.160359 | 7.488591 | 2 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [] | false | 19,641 |
mp-1203654 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.564509, 0.0, 0.0], [0.0, 8.614798, 0.0], [-1.0504520000000002, 0.0, 22.647650000000002]], "pbc": [true, true, true], "a": 8.564509, "b": 8.614798, "c": 22.671998145880394, "alpha": 90.0, "beta": 92.65561157908884, "gamma": 90.0, "volume": 1670.9779282844627}, "properties": {}, "sites": [{"species": [{"element": "La", "occu": 1}], "abc": [0.375587, 0.436993, 0.6545659999999999], "xyz": [2.5291280779509995, 3.7646064224140003, 14.8243816699], "properties": {}, "label": "La"}, {"species": [{"element": "La", "occu": 1}], "abc": [0.624413, 0.936993, 0.8454340000000001], "xyz": [4.459702922048999, 8.072005422414, 19.147093330100006], "properties": {}, "label": "La"}, {"species": [{"element": "La", "occu": 1}], "abc": [0.624413, 0.563007, 0.34543400000000013], "xyz": [4.984928922048999, 4.850191577586001, 7.823268330100004], "properties": {}, "label": "La"}, {"species": 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"I-",
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"Si4+",
"La3+"
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mp-1188030 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.38256408, 0.0, 0.0], [0.0, 4.38256408, 0.0], [0.0, 0.0, 9.2286844]], "pbc": [true, true, true], "a": 4.38256408, "b": 4.38256408, "c": 9.2286844, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 177.25412230284726}, "properties": {}, "sites": [{"species": [{"element": "Zr", "occu": 1}], "abc": [0.0, 0.5, 0.25], "xyz": [0.0, 2.19128204, 2.3071711], "properties": {}, "label": "Zr"}, {"species": [{"element": "Zr", "occu": 1}], "abc": [0.5, 0.0, 0.25], "xyz": [2.19128204, 0.0, 2.3071711], "properties": {}, "label": "Zr"}, {"species": [{"element": "Zr", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.19128204, 2.19128204, 0.0], "properties": {}, "label": "Zr"}, {"species": [{"element": "Zr", "occu": 1}], "abc": [0.5, 0.0, 0.75], "xyz": [2.19128204, 0.0, 6.921513300000001], "properties": {}, "label": "Zr"}, {"species": [{"element": "Zr", "occu": 1}], "abc": [0.0, 0.5, 0.75], "xyz": [0.0, 2.19128204, 6.921513300000001], "properties": {}, "label": "Zr"}, {"species": [{"element": "Zr", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 4.6143422], "properties": {}, "label": "Zr"}, {"species": [{"element": "Cd", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Cd"}, {"species": [{"element": "Cd", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.19128204, 2.19128204, 4.6143422], "properties": {}, "label": "Cd"}]} | false | 139 | tetragonal | -22.170357 | -22.170357 | -0.081766 | 0.020269 | false | null | AVAILABLE | null | 0 | null | null | 3.962646 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0.000001 | 0 | 0.000001 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [] | true | 7,810 |
mp-1391273 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.849657449689381, 0.0, 0.0], [-2.4248287248446907, 4.199926551083458, 0.0], [0.0, 0.0, 13.096662434987056]], "pbc": [true, true, true], "a": 4.849657449689381, "b": 4.849657449689381, "c": 13.096662434987056, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 266.75550642591907}, "properties": {}, "sites": [{"species": [{"element": "Zn", "occu": 1}], "abc": [0.33333333333333326, 0.6666666666666666, 0.16666666666666666], "xyz": [-2.220446049250313e-16, 2.7999510340556384, 2.1827770724978426], "properties": {}, "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [-1.1102230246251565e-16, 0.0, 0.5], "xyz": [-5.384201362190068e-16, 0.0, 6.548331217493528], "properties": {}, "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.6666666666666665, 0.33333333333333326, 0.8333333333333333], "xyz": [2.4248287248446903, 1.399975517027819, 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"Zn2+",
"F-",
"Ni4+"
] | true | 35,992 |
mp-1200081 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.746116979051801, 0.0, 0.0], [3.2694091428877123, 8.872452968665893, 0.0], [0.3739625617514261, 4.869154909673886, 8.912267641521655]], "pbc": [true, true, true], "a": 6.746116979051801, "b": 9.455657450689824, "c": 10.162530789429717, "alpha": 62.46437707835798, "beta": 87.89114389953049, "gamma": 69.77166835227841, "volume": 533.4402648431629}, "properties": {}, "sites": [{"species": [{"element": "Gd", "occu": 1}], "abc": [0.26203200000000004, 0.44032800000000016, 0.7752240000000002], "xyz": [3.497215666295551, 7.681475216483747, 6.909003770130986], "properties": {}, "label": "Gd"}, {"species": [{"element": "Gd", "occu": 1}], "abc": [0.737968, 0.5596719999999998, 0.22477599999999975], "xyz": [6.8922730173953894, 6.0601326618560325, 2.0032638713906694], "properties": {}, "label": "Gd"}, {"species": [{"element": "Gd", "occu": 1}], "abc": [0.30412799999999995, 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[
"Gd3+",
"Ge4+",
"O2-",
"O-"
] | false | 57,879 |
mp-1018637 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.9539534722483776, 0.0, 0.0], [-1.9769767361241888, 3.4242241523487844, 0.0], [0.0, 0.0, 6.371887]], "pbc": [true, true, true], "a": 3.9539534722483776, "b": 3.9539534722483776, "c": 6.371887, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 86.27039887684128}, "properties": {}, "sites": [{"species": [{"element": "Tb", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Tb"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.671491], "xyz": [1.9769767361241888, 1.141408050782928, 4.278664773517], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.33333333333333337, 0.6666666666666667, 0.32850900000000005], "xyz": [0.0, 2.2828161015658566, 2.0932222264830003], "properties": {}, "label": "Cu"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.270514], "xyz": [1.9769767361241888, 1.141408050782928, 1.723684639918], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.33333333333333337, 0.6666666666666667, 0.7294860000000001], "xyz": [0.0, 2.2828161015658566, 4.648202360082], "properties": {}, "label": "S"}]} | false | 164 | trigonal | -5.03326 | -14.791301 | -0.993297 | 0.290533 | false | null | AVAILABLE | null | 0 | null | null | 7.046314 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0.001387 | 0.000016 | 0.001387 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Tb2+",
"S2-",
"Cu+"
] | true | 44,352 |
mp-550886 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.469871456533632, 0.0, 0.0], [-0.7501318484300199, 5.17895298146978, 0.0], [-0.7234282923246966, -1.3875661177189351, 5.074948481373641]], "pbc": [true, true, true], "a": 4.469871456533632, "b": 5.2329964431770595, "c": 5.310724085637857, "alpha": 103.8305505754643, "beta": 97.8291883594231, "gamma": 98.24154174025776, "volume": 117.48127197322992}, "properties": {}, "sites": [{"species": [{"element": "Co", "occu": 1}], "abc": [0.4913987000000001, 0.31004001999999997, 0.6877497], "xyz": [1.466380538600031, 0.6513845047625878, 3.4902942955801777], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.5086012999999999, 0.68995998, 0.3122503], "xyz": [1.5299307771788844, 3.1400023589882573, 1.584654185793464], "properties": {}, "label": "Co"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.09353507000000004, 0.7797333399999999, 0.784845585], "xyz": [-0.7345925733339653, 2.9491771645570926, 3.9830509097085574], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.90646493, 0.22026666000000006, 0.215154415], "xyz": [3.7309038891128803, 0.842209699193752, 1.091897571665084], "properties": {}, "label": "P"}, {"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": [0.71769935, 0.073843145, 0.37365725000000005], "xyz": [2.8823175178027625, -0.1360439637811784, 1.8962912934417513], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.28230065000000004, 0.926156855, 0.62634275], "xyz": [0.113993797976153, 3.9274308275320235, 3.17865718793189], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.27741249, 0.616262495, 0.92561369], "xyz": [0.10810491513541465, 1.9072442915074572, 4.697441790404152], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.72258751, 0.38373750500000003, 0.07438630999999996], "xyz": [2.888206400643501, 1.8841425722433875, 0.3775066909694887], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.21281277000000004, 0.380340255, 0.37550667], "xyz": [0.3942882386587285, 1.4487239653357613, 1.905677004662173], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.78718723, 0.619659745, 0.62449333], "xyz": [2.602023077120187, 2.342662898415084, 3.1692714767114682], "properties": {}, "label": "O"}]} | false | 2 | triclinic | -9.857444 | -7.672628 | -2.239571 | 0.008363 | false | null | AVAILABLE | AVAILABLE | 0.9363 | 3.7381 | 2.8018 | 2.852724 | false | false | None | AVAILABLE | AVAILABLE | true | AFM | 0 | 0 | 0 | 4 | 2 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"P5+",
"Co2+",
"O2-"
] | true | 57,201 |
mp-1221300 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[9.407016, 0.0, 0.0], [0.0, 16.145656, 0.0], [-0.1630470000000007, 0.0, 7.131028]], "pbc": [true, true, true], "a": 9.407016, "b": 16.145656, "c": 7.132891746058746, "alpha": 90.0, "beta": 91.30980800291945, "gamma": 90.0, "volume": 1083.0779631721598}, "properties": {}, "sites": [{"species": [{"element": "Na", "occu": 1}], "abc": [0.7083165, 0.7645155, 0.617109], "xyz": [6.562526877441, 12.343604269667999, 4.400621558052], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.7083165, 0.23548449999999999, 0.11710900000000013], "xyz": [6.644050377441, 3.8020517303319994, 0.8351075580520009], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.7938645, 0.0707065, 0.811564], "xyz": [7.3355729778239995, 1.141602825964, 5.787285607792], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 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-5.363498 | -0.615495 | 0 | true | -0.015 | null | null | 0 | null | null | 3.28625 | false | true | None | null | null | true | FM | 27.96614 | 0.051642 | 13.98307 | 4 | 2 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Na+",
"Ge3+",
"Eu2+",
"P3-",
"P2-"
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mp-753588 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[9.960748116389151, 0.0, 0.0], [0.0, 3.064201006037463, 0.0], [-2.152093619063719, 0.0, 9.97610535970897]], "pbc": [true, true, true], "a": 9.960748116389151, "b": 3.064201006037463, "c": 10.205595773556233, "alpha": 90.0, "beta": 102.17356898459144, "gamma": 90.0, "volume": 304.4880381267286}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [-1.0760468095318596, 1.5321005030187316, 4.988052679854485], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 1.5321005030187316, 0.0], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7270265, 0.0, 0.88691225], "xyz": [5.333009646545552, 0.0, 8.847930050816542], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7729735, 0.5, 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"Mn3+",
"Li+",
"O2-",
"F-"
] | true | 99,098 |
mp-1203183 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.078289750926094, 0.0, 0.0], [-0.6929194790788163, 8.576300673476132, 0.0], [-2.1451268095250784, -1.8555047762055823, 8.536504413697623]], "pbc": [true, true, true], "a": 5.078289750926094, "b": 8.60424724460856, "c": 8.995352945190309, "alpha": 100.742717141103, "beta": 103.79628885315299, "gamma": 94.61916072255725, "volume": 371.7898629258898}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.644156, 0.13272200000000006, 0.989956], "xyz": [1.0556639978450413, -0.6986043082482736, 8.450763763366444], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.35584400000000005, 0.867278, 0.010044000000000053], "xyz": [1.1845794644771575, 7.419400205518824, 0.08574065033117938], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.685027, 0.4300020000000002, 0.571722], "xyz": 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null | null | null | [
"H+",
"P5+",
"N3-",
"Li+",
"O2-"
] | false | 143,035 |
mp-22887 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.49668229, 0.0, 0.0], [0.0, 4.51535416, 0.0], [0.0, 0.0, 8.97724086]], "pbc": [true, true, true], "a": 7.49668229, "b": 4.51535416, "c": 8.97724086, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 303.88117919445483}, "properties": {}, "sites": [{"species": [{"element": "Eu", "occu": 1}], "abc": [0.24634184999999986, 0.25, 0.8893676500000001], "xyz": [1.8467465841808355, 1.12883854, 7.98406760714218], "properties": {}, "label": "Eu"}, {"species": [{"element": "Eu", "occu": 1}], "abc": [0.7536581500000001, 0.75, 0.11063234999999993], "xyz": [5.649935705819164, 3.38651562, 0.9931732528578204], "properties": {}, "label": "Eu"}, {"species": [{"element": "Eu", "occu": 1}], "abc": [0.7463418499999999, 0.25, 0.6106323499999999], "xyz": [5.595087729180835, 1.12883854, 5.481793682857821], "properties": {}, "label": "Eu"}, {"species": [{"element": "Eu", "occu": 1}], "abc": [0.25365815000000014, 0.75, 0.38936765000000007], "xyz": [1.9015945608191644, 3.38651562, 3.4954471771421796], "properties": {}, "label": "Eu"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.019066119999999964, 0.25, 0.16328549999999997], "xyz": [0.14293264414301454, 1.12883854, 1.4658532624455298], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.98093388, 0.75, 0.8367145], "xyz": [7.353749645856985, 3.38651562, 7.511387597554471], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.51906612, 0.25, 0.3367145], "xyz": [3.8912737891430145, 1.12883854, 3.0227671675544703], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.48093388000000004, 0.75, 0.6632855], "xyz": [3.6054085008569854, 3.38651562, 5.9544736924455295], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.3581208899999999, 0.75, 0.07578604000000011], "xyz": [2.6847185337420374, 3.38651562, 0.6803495349055954], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.6418791100000001, 0.25, 0.9242139599999999], "xyz": [4.8119637562579625, 1.12883854, 8.296891325094405], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.8581208899999999, 0.75, 0.4242139599999999], "xyz": [6.433059678742038, 3.38651562, 3.8082708950944046], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.14187911000000009, 0.25, 0.5757860400000001], "xyz": [1.0636226112579625, 1.12883854, 5.168969964905595], "properties": {}, "label": "Cl"}]} | false | 62 | orthorhombic | -19.615381 | -19.615381 | -2.673461 | 0 | true | -0.783985 | null | AVAILABLE | 1.2144 | 5.4902 | 4.2758 | 4.342223 | false | false | None | AVAILABLE | AVAILABLE | true | FM | 27.999999 | 0.092141 | 7 | 4 | 1 | AVAILABLE | AVAILABLE | AVAILABLE | 0.926 | 0.316 | null | null | null | null | null | [
"Eu2+",
"Cl-"
] | false | 19,411 |
mp-1419473 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.141058, 0.0, 0.0], [0.0, 4.325378, 0.0], [0.0, 0.0, 16.525696]], "pbc": [true, true, true], "a": 7.141058, "b": 4.325378, "c": 16.525696, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 510.44198257451234}, "properties": {}, "sites": [{"species": [{"element": "Ca", "occu": 1}], "abc": [0.0, 0.5, 0.875823], "xyz": [0.0, 2.162689, 14.473584647808], "properties": {}, "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.5, 0.0, 0.624177], "xyz": [3.570529, 0.0, 10.314959352192], "properties": {}, "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.0, 0.0, 0.375823], "xyz": [0.0, 0.0, 6.210736647808], "properties": {}, "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.5, 0.5, 0.12417699999999998], "xyz": [3.570529, 2.162689, 2.0521113521919996], "properties": {}, "label": "Ca"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.7074979999999997, 0.0, 0.812316], "xyz": [5.052284252883998, 0.0, 13.424087271936001], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.0, 0.0, 0.568624], "xyz": [0.0, 0.0, 9.396907362304], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.20749799999999996, 0.5, 0.687684], "xyz": [1.4817552528839997, 2.162689, 11.364456728063999], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.250035, 0.0, 0.998995], "xyz": [1.78551443703, 0.0, 16.50908767552], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.5, 0.5, 0.92501], "xyz": [3.570529, 2.162689, 15.28643405696], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.792502, 0.5, 0.687684], "xyz": [5.6593027471160005, 2.162689, 11.364456728063999], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.29250200000000026, 0.0, 0.812316], "xyz": [2.0887737471160017, 0.0, 13.424087271936001], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.749965, 0.5, 0.49899499999999986], "xyz": [5.35554356297, 2.162689, 8.246239675519998], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.7074979999999997, 0.5, 0.31231600000000004], "xyz": [5.052284252883998, 2.162689, 5.161239271936001], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.0, 0.5, 0.06862400000000002], "xyz": [0.0, 2.162689, 1.1340593623040003], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.20749799999999996, 0.0, 0.18768399999999996], "xyz": [1.4817552528839997, 0.0, 3.1016087280639995], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.250035, 0.5, 0.49899499999999986], "xyz": [1.78551443703, 2.162689, 8.246239675519998], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.5, 0.0, 0.4250099999999999], "xyz": [3.570529, 0.0, 7.023586056959998], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.792502, 0.0, 0.18768399999999996], "xyz": [5.6593027471160005, 0.0, 3.1016087280639995], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.29250200000000026, 0.5, 0.31231600000000004], "xyz": [2.0887737471160017, 2.162689, 5.161239271936001], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.749965, 0.0, 0.9989949999999999], "xyz": [5.35554356297, 0.0, 16.509087675519996], "properties": {}, "label": "In"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.0, 0.0, 0.724115], "xyz": [0.0, 0.0, 11.96650435904], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.5, 0.5, 0.775885], "xyz": [3.570529, 2.162689, 12.82203964096], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.0, 0.5, 0.22411499999999984], "xyz": [0.0, 2.162689, 3.7036563590399973], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.5, 0.0, 0.27588500000000016], "xyz": [3.570529, 0.0, 4.559191640960003], "properties": {}, "label": "Ni"}]} | false | 38 | orthorhombic | -3.373903 | -3.373903 | -0.236831 | 0.044206 | false | null | AVAILABLE | null | 0 | 7.9025 | 7.9492 | 7.924344 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0.000022 | 0 | 0.000011 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [] | true | 69,642 |
mp-1113932 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[9.603013395170288, 0.0, 0.0], [0.0, 9.603013395170288, 0.0], [0.0, 0.0, 9.603013395170288]], "pbc": [true, true, true], "a": 9.603013395170288, "b": 9.603013395170288, "c": 9.603013395170288, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 885.5694050438976}, "properties": {}, "sites": [{"species": [{"element": "Rb", "occu": 1}], "abc": [0.75, 0.25, 0.75], "xyz": [7.202260046377717, 2.400753348792572, 7.202260046377717], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.25, 0.75, 0.25], "xyz": [2.400753348792572, 7.202260046377717, 2.400753348792572], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.75, 0.75, 0.25], "xyz": [7.202260046377717, 7.202260046377717, 2.400753348792572], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.25, 0.25, 0.75], "xyz": 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[7.732231149630374, 4.801506697585144, 4.801506697585144], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.5, 0.5, 0.805188], "xyz": [4.801506697585144, 4.801506697585144, 7.732231149630374], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.5, 0.19481199999999999, 0.5], "xyz": [4.801506697585144, 1.8707822455399141, 4.801506697585144], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.5, 0.805188, 0.5], "xyz": [4.801506697585144, 7.732231149630374, 4.801506697585144], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.19481199999999999, 0.5, 0.5], "xyz": [1.8707822455399141, 4.801506697585144, 4.801506697585144], "properties": {}, "label": "F"}]} | false | 225 | cubic | -4.506881 | -4.954081 | -2.671729 | 0.097138 | false | null | AVAILABLE | null | 0.0036 | -0.2615 | -0.2651 | -0.26509 | true | false | None | null | null | true | FM | 0.999896 | 0.004516 | 0.999896 | 1 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Rb+",
"F-",
"Hg+",
"V3+"
] | true | 118,803 |
mp-1194578 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.060824, 0.0, 0.0], [0.0, 20.277621, 0.0], [0.0, 0.0, 12.096778]], "pbc": [true, true, true], "a": 4.060824, "b": 20.277621, "c": 12.096778, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 996.095273353655}, "properties": {}, "sites": [{"species": [{"element": "Ba", "occu": 1}], "abc": [0.5, 0.07893099999999997, 0.682193], "xyz": [2.030412, 1.6005329031509994, 8.252337274154002], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.5, 0.921069, 0.18219300000000005], "xyz": [2.030412, 18.677088096849, 2.203948274154001], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.5, 0.36187199999999997, 0.246839], "xyz": [2.030412, 7.337903266511999, 2.985956584742], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.5, 0.638128, 0.746839], "xyz": [2.030412, 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"properties": {}, "label": "S"}]} | false | 26 | orthorhombic | -5.128624 | -5.430424 | -1.474049 | 0 | true | -0.004418 | null | null | 0.3729 | 4.684 | 4.3111 | 4.683999 | true | false | None | null | null | false | NM | 0.000264 | 0 | 0.000066 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Pr3+",
"Ba2+",
"Sn4+",
"S2-",
"Sn3+"
] | false | 118,173 |
mp-1206853 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.065804, 0.0, 0.0], [0.0, 4.065804, 0.0], [0.0, 0.0, 7.40592]], "pbc": [true, true, true], "a": 4.065804, "b": 4.065804, "c": 7.40592, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 122.42550214350358}, "properties": {}, "sites": [{"species": [{"element": "Fe", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.032902, 2.032902, 3.70296], "properties": {}, "label": "Fe"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.032902, 2.032902, 0.0], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 3.70296], "properties": {}, "label": "Sb"}, {"species": [{"element": "Rh", "occu": 1}], "abc": [0.0, 0.5, 0.25], "xyz": [0.0, 2.032902, 1.85148], "properties": {}, "label": "Rh"}, {"species": [{"element": "Rh", "occu": 1}], "abc": [0.5, 0.0, 0.25], "xyz": [2.032902, 0.0, 1.85148], "properties": {}, "label": "Rh"}, {"species": [{"element": "Rh", "occu": 1}], "abc": [0.5, 0.0, 0.75], "xyz": [2.032902, 0.0, 5.55444], "properties": {}, "label": "Rh"}, {"species": [{"element": "Rh", "occu": 1}], "abc": [0.0, 0.5, 0.75], "xyz": [0.0, 2.032902, 5.55444], "properties": {}, "label": "Rh"}]} | false | 139 | tetragonal | -7.052046 | -7.052046 | -0.220137 | 0.09783 | false | null | AVAILABLE | null | 0 | null | null | 8.477777 | false | true | None | AVAILABLE | AVAILABLE | true | FM | 3.384675 | 0.055294 | 3.384675 | 3 | 2 | AVAILABLE | null | null | null | null | null | null | null | null | null | [] | true | 33,930 |
mp-778999 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[10.394718, 0.0, 0.0], [0.0, 10.04244, 0.0], [-4.219425, 0.0, 10.665867000000002]], "pbc": [true, true, true], "a": 10.394718, "b": 10.04244, "c": 11.470146738046294, "alpha": 90.0, "beta": 111.58378870154657, "gamma": 90.0, "volume": 1113.3920636711252}, "properties": {}, "sites": [{"species": [{"element": "Ti", "occu": 1}], "abc": [0.1980029999999999, 0.25, 0.8970729999999999], "xyz": [-1.7269468948710007, 2.51061, 9.568061307291002], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.1439319999999999, 0.577329, 0.8769139999999999], "xyz": [-2.203940303274001, 5.79779184276, 9.353048094438], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.1439319999999999, 0.922671, 0.8769139999999999], "xyz": [-2.203940303274001, 9.26586815724, 9.353048094438], "properties": {}, "label": "Ti"}, {"species": 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"Ti3+",
"Ti4+"
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mp-1047404 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.208208, 0.0, 0.0], [0.0, 10.679916, 0.0], [0.0, 0.0, 11.011402]], "pbc": [true, true, true], "a": 3.208208, "b": 10.679916, "c": 11.011402, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 377.287982650828}, "properties": {}, "sites": [{"species": [{"element": "Zn", "occu": 1}], "abc": [0.0, 0.39908800000000005, 0.25], "xyz": [0.0, 4.262226316608, 2.7528505], "properties": {}, "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.5, 0.10091199999999995, 0.75], "xyz": [1.604104, 1.0777316833919994, 8.2585515], "properties": {}, "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.5, 0.8990880000000001, 0.25], "xyz": [1.604104, 9.602184316608001, 2.7528505], "properties": {}, "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.0, 0.6009119999999999, 0.75], "xyz": [0.0, 6.417689683391999, 8.2585515], "properties": {}, 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-1.289162 | 0.395113 | false | null | AVAILABLE | AVAILABLE | 0 | null | null | 7.105398 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0.003926 | 0.000021 | 0.001963 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Zn2+",
"O2-",
"Sn3+"
] | true | 77,340 |
mp-998883 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.31347384, 0.0, 0.0], [0.0, 3.31347384, 0.0], [0.0, 0.0, 3.31347384]], "pbc": [true, true, true], "a": 3.31347384, "b": 3.31347384, "c": 3.31347384, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 36.37899008810674}, "properties": {}, "sites": [{"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": [0.5, 0.5, 0.5], "xyz": [1.65673692, 1.65673692, 1.65673692], "properties": {}, "label": "Ge"}]} | false | 229 | cubic | -4.283538 | -13.532488 | 0.33949 | 0.33949 | false | null | AVAILABLE | AVAILABLE | 0 | null | null | 6.076023 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0 | 0 | 0 | 0 | 0 | null | AVAILABLE | AVAILABLE | 0.918 | 0.353 | null | null | null | null | null | [] | true | 624 |
mp-1207799 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.996584161420866, 0.0, 0.0], [0.0, 3.7293814200000006, 0.0], [0.0, 0.0, 6.881118851658536]], "pbc": [true, true, true], "a": 5.996584161420866, "b": 3.7293814200000006, "c": 6.881118851658536, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 153.88624243338697}, "properties": {}, "sites": [{"species": [{"element": "V", "occu": 1}], "abc": [0.026297894999999905, 0.75, 0.32224206], "xyz": [0.15769754063570843, 2.7970360650000003, 2.217385913863281], "properties": {}, "label": "V"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.9737021050000001, 0.25, 0.67775794], "xyz": [5.838886620785158, 0.9323453550000002, 4.663732937795255], "properties": {}, "label": "V"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.4737021050000001, 0.25, 0.82224206], "xyz": [2.840594540074725, 0.9323453550000002, 5.657945339692549], "properties": {}, "label": "V"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.5262978949999999, 0.75, 0.17775794], "xyz": [3.1559896213461416, 2.7970360650000003, 1.223173511965987], "properties": {}, "label": "V"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.14165296500000002, 0.75, 0.94240603], "xyz": [0.8494339263373044, 2.7970360650000003, 6.48480789894968], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.858347035, 0.25, 0.057593969999999994], "xyz": [5.147150235083562, 0.9323453550000002, 0.39631095270885613], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.358347035, 0.25, 0.4424060299999999], "xyz": [2.1488581543731287, 0.9323453550000002, 3.0442484731204114], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.641652965, 0.75, 0.55759397], "xyz": [3.8477260070477377, 2.7970360650000003, 3.836870378538124], "properties": {}, "label": "Co"}, {"species": [{"element": "As", "occu": 1}], "abc": [0.25921949499999997, 0.75, 0.62439201], "xyz": [1.5544315180485153, 2.7970360650000003, 4.296515630835965], "properties": {}, "label": "As"}, {"species": [{"element": "As", "occu": 1}], "abc": [0.740780505, 0.25, 0.37560799], "xyz": [4.442152643372351, 0.9323453550000002, 2.584603220822571], "properties": {}, "label": "As"}, {"species": [{"element": "As", "occu": 1}], "abc": [0.24078050500000003, 0.25, 0.12439201], "xyz": [1.4438605626619179, 0.9323453550000002, 0.8559562050066971], "properties": {}, "label": "As"}, {"species": [{"element": "As", "occu": 1}], "abc": [0.759219495, 0.75, 0.87560799], "xyz": [4.5527235987589485, 2.7970360650000003, 6.0251626466518395], "properties": {}, "label": "As"}]} | false | 62 | orthorhombic | -14.430883 | -14.430883 | -0.420437 | 0 | true | -0.029877 | null | null | 0 | 7.4888 | 7.5246 | 7.518256 | false | true | None | null | AVAILABLE | true | FiM | 3.941357 | 0.025612 | 0.985339 | 8 | 2 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"As3-",
"Co+",
"V2+"
] | true | 87,344 |
mp-1075779 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.495423, 0.0, 0.0], [-2.1745399999999995, 6.749198999999999, 0.0], [-2.4901590000000002, -2.504543000000001, 13.123417000000002]], "pbc": [true, true, true], "a": 5.495423, "b": 7.09086111506924, "c": 13.590353241914613, "alpha": 96.84696797668448, "beta": 100.55794889619402, "gamma": 107.85854129244676, "volume": 486.7436443368153}, "properties": {}, "sites": [{"species": [{"element": "Mg", "occu": 1}], "abc": [0.5393370000000001, 0.464745, 0.677061], "xyz": [0.26728881955200023, 1.440928101131999, 8.885353837437002], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.7314780000000001, 0.917498, 0.3809009999999999], "xyz": [1.0761408710150007, 5.238393650858999, 4.998722658716999], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.6023650000000002, 0.150374, 0.5425749999999999], "xyz": 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mp-1112112 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[11.656045999999998, 0.0, 0.0], [0.0, 11.656045999999998, 0.0], [0.0, 0.0, 11.656045999999998]], "pbc": [true, true, true], "a": 11.656045999999998, "b": 11.656045999999998, "c": 11.656045999999998, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 1583.6301374923596}, "properties": {}, "sites": [{"species": [{"element": "Cs", "occu": 1}], "abc": [0.25, 0.25, 0.75], "xyz": [2.9140114999999995, 2.9140114999999995, 8.742034499999999], "properties": {}, "label": "Cs"}, {"species": [{"element": "Cs", "occu": 1}], "abc": [0.25, 0.75, 0.75], "xyz": [2.9140114999999995, 8.742034499999999, 8.742034499999999], "properties": {}, "label": "Cs"}, {"species": [{"element": "Cs", "occu": 1}], "abc": [0.25, 0.75, 0.25], "xyz": [2.9140114999999995, 8.742034499999999, 2.9140114999999995], "properties": {}, "label": "Cs"}, {"species": [{"element": "Cs", "occu": 1}], "abc": [0.25, 0.25, 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0.7886 | 0.862135 | true | false | None | null | AVAILABLE | false | NM | 0.000882 | 0.000002 | 0.000882 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Cs+",
"Tl+",
"As3+",
"Br-"
] | true | 118,578 |
mp-2501 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.546363513450531, 0.0, 0.0], [0.0, 5.546363513450531, 0.0], [0.0, 0.0, 4.747840151732375]], "pbc": [true, true, true], "a": 5.546363513450531, "b": 5.546363513450531, "c": 4.747840151732375, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 146.0537624882942}, "properties": {}, "sites": [{"species": [{"element": "B", "occu": 1}], "abc": [0.0, 0.0, 0.75], "xyz": [0.0, 0.0, 3.560880113799281], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.0, 0.0, 0.25], "xyz": [0.0, 0.0, 1.1869600379330938], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.5, 0.5, 0.25], "xyz": [2.7731817567252657, 2.7731817567252657, 1.1869600379330938], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.5, 0.5, 0.75], "xyz": [2.7731817567252657, 2.7731817567252657, 3.560880113799281], "properties": {}, "label": "B"}, {"species": [{"element": "Mo", "occu": 1}], "abc": [0.8300275, 0.6699725, 0.5], "xyz": [4.603634241160561, 3.715911029015236, 2.3739200758661876], "properties": {}, "label": "Mo"}, {"species": [{"element": "Mo", "occu": 1}], "abc": [0.33002750000000003, 0.8300275, 0.5], "xyz": [1.8304524844352954, 4.603634241160561, 2.3739200758661876], "properties": {}, "label": "Mo"}, {"species": [{"element": "Mo", "occu": 1}], "abc": [0.6699725, 0.8300275, 0.0], "xyz": [3.715911029015236, 4.603634241160561, 0.0], "properties": {}, "label": "Mo"}, {"species": [{"element": "Mo", "occu": 1}], "abc": [0.16997249999999997, 0.6699725, 0.0], "xyz": [0.9427292722899703, 3.715911029015236, 0.0], "properties": {}, "label": "Mo"}, {"species": [{"element": "Mo", "occu": 1}], "abc": [0.3300274999999999, 0.16997250000000008, 0.0], "xyz": [1.8304524844352947, 0.9427292722899709, 0.0], "properties": {}, "label": "Mo"}, {"species": [{"element": "Mo", "occu": 1}], "abc": [0.8300275, 0.3300274999999999, 0.0], "xyz": [4.603634241160561, 1.8304524844352947, 0.0], "properties": {}, "label": "Mo"}, {"species": [{"element": "Mo", "occu": 1}], "abc": [0.16997250000000008, 0.3300274999999999, 0.5], "xyz": [0.9427292722899709, 1.8304524844352947, 2.3739200758661876], "properties": {}, "label": "Mo"}, {"species": [{"element": "Mo", "occu": 1}], "abc": [0.6699725, 0.16997250000000008, 0.5], "xyz": [3.715911029015236, 0.9427292722899709, 2.3739200758661876], "properties": {}, "label": "Mo"}]} | false | 140 | tetragonal | -20.152267 | -20.152267 | -0.322163 | 0.027146 | false | null | AVAILABLE | AVAILABLE | 0 | null | null | 8.626214 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0 | 0 | 0 | 0 | 0 | null | AVAILABLE | AVAILABLE | 0.02 | 0.285 | null | null | null | null | null | [] | false | 3,835 |
mp-772297 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.508839, 0.0, 0.0], [0.719211, 6.649096, 0.0], [2.8057419999999995, 0.5126170000000002, 6.601696]], "pbc": [true, true, true], "a": 6.508839, "b": 6.687880238142501, "c": 7.191477903440224, "alpha": 83.52186018908503, "beta": 67.03628022804573, "gamma": 83.82650470025516, "volume": 285.7075086835202}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.09091999999999989, 0.5431770000000001, 0.36880899999999994], "xyz": [2.017225416504999, 3.800693781145001, 2.4347649000639993], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.732402, 0.8299320000000001, 0.22161300000000006], "xyz": [5.985771826776, 5.631900132693001, 1.4630216556480002], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.59808, 0.6303490000000002, 0.880004], "xyz": [6.815224546727, 4.642356024972001, 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AVAILABLE | false | NM | 0.000006 | 0 | 0.000003 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Cr6+",
"O2-",
"Li+"
] | true | 32,593 |
mp-2222934 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.9474679999999998, 0.0, 0.0], [0.0, 3.9474679999999998, 0.0], [0.0, 0.0, 10.450428]], "pbc": [true, true, true], "a": 3.9474679999999998, "b": 3.9474679999999998, "c": 10.450428, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 162.84383204674631}, "properties": {}, "sites": [{"species": [{"element": "Ba", "occu": 1}], "abc": [0.0, 0.0, 0.7955159999999998], "xyz": [0.0, 0.0, 8.313482680847999], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.0, 0.0, 0.20448400000000022], "xyz": [0.0, 0.0, 2.1369453191520025], "properties": {}, "label": "Ba"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 5.225214], "properties": {}, "label": "Mg"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [1.9737339999999999, 1.9737339999999999, 5.225214], "properties": {}, "label": "Ti"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 1.9737339999999999, 5.225214], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.5, 0.696063], "xyz": [1.9737339999999999, 1.9737339999999999, 7.274156264964001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.5, 0.303937], "xyz": [1.9737339999999999, 1.9737339999999999, 3.1762717350360004], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [1.9737339999999999, 0.0, 5.225214], "properties": {}, "label": "O"}]} | false | 123 | tetragonal | -6.296125 | -6.639625 | -2.493004 | 0.498839 | false | null | AVAILABLE | null | 0 | null | null | 3.930872 | false | true | None | null | null | false | NM | 0.000111 | 0.000001 | 0.000111 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"O2-",
"Mg2+",
"Ba2+",
"Ti2+"
] | true | 96,927 |
mp-1212111 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[10.158006, 0.0, 0.0], [0.0, 10.158006, 0.0], [0.0, 0.0, 10.158006]], "pbc": [true, true, true], "a": 10.158006, "b": 10.158006, "c": 10.158006, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 1048.1547216424492}, "properties": {}, "sites": [{"species": [{"element": "La", "occu": 1}], "abc": [0.18998400000000004, 0.3114429999999999, 0.5], "xyz": [1.9298586119040004, 3.163639862657999, 5.079003], "properties": {}, "label": "La"}, {"species": [{"element": "La", "occu": 1}], "abc": [0.31001599999999996, 0.18855700000000009, 0.0], "xyz": [3.1491443880959995, 1.915363137342001, 0.0], "properties": {}, "label": "La"}, {"species": [{"element": "La", "occu": 1}], "abc": [0.689984, 0.18855700000000009, 0.0], "xyz": [7.008861611904001, 1.915363137342001, 0.0], "properties": {}, "label": "La"}, {"species": [{"element": "La", "occu": 1}], "abc": [0.810016, 0.3114429999999999, 0.5], 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0.0, 0.8828639999999999], "xyz": [5.079003, 0.0, 8.968137809183998], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.0, 0.5, 0.6171360000000001], "xyz": [0.0, 5.079003, 6.268871190816001], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.0, 0.8828639999999999, 0.5], "xyz": [0.0, 8.968137809183998, 5.079003], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.5, 0.6171360000000001, 0.0], "xyz": [5.079003, 6.268871190816001, 0.0], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.8828639999999999, 0.5, 0.0], "xyz": [8.968137809183998, 5.079003, 0.0], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.6171360000000001, 0.0, 0.5], "xyz": [6.268871190816001, 0.0, 5.079003], "properties": {}, "label": "Co"}]} | false | 204 | cubic | -5.677717 | -5.677717 | -0.162362 | 0 | true | -0.027785 | null | null | 0 | null | null | 7.607443 | false | true | None | null | null | true | FM | 0.760157 | 0.00145 | 0.760157 | 6 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [] | true | 52,480 |
mp-10495 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.503777808784328, 0.0, 0.0], [0.0, 7.19106285, 0.0], [-0.916949853061688, 0.0, 6.804051515898864]], "pbc": [true, true, true], "a": 6.503777808784328, "b": 7.19106285, "c": 6.865559996390352, "alpha": 90.0, "beta": 97.67523915336616, "gamma": 90.0, "volume": 318.21919555162157}, "properties": {}, "sites": [{"species": [{"element": "Nd", "occu": 1}], "abc": [0.19006055, 0.05114893999999981, 0.8003401], "xyz": [0.5022398503209674, 0.36781524225087764, 5.445555270639649], "properties": {}, "label": "Nd"}, {"species": [{"element": "Nd", "occu": 1}], "abc": [0.80993945, 0.5511489399999998, 0.6996599], "xyz": [4.6261131788708285, 3.9633466672508777, 4.7605220032086475], "properties": {}, "label": "Nd"}, {"species": [{"element": "Nd", "occu": 1}], "abc": [0.80993945, 0.9488510600000002, 0.1996599], "xyz": [5.084588105401672, 6.823247607749122, 1.3584962452592158], "properties": {}, "label": "Nd"}, {"species": [{"element": "Nd", "occu": 1}], "abc": [0.19006055, 0.4488510600000002, 0.3003401000000001], "xyz": [0.9607147768518114, 3.227716182749122, 2.0435295126902173], "properties": {}, "label": "Nd"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.57366272, 0.33738766, 0.05024756], "xyz": [3.6849003753041485, 2.4261758678744307, 0.3418869867882191], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.42633728000000004, 0.66261234, 0.94975244], "xyz": [1.9019275804184912, 4.764886982125569, 6.4621645291106455], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.42633728000000004, 0.83738766, 0.44975244000000003], "xyz": [2.3604025069493355, 6.021707292874431, 3.0601387711612134], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.57366272, 0.16261234000000002, 0.55024756], "xyz": [3.2264254487733046, 1.1693555571255692, 3.743912744737651], "properties": {}, "label": "Cu"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.91296497, 0.27423564, 0.001672469999999999], "xyz": [5.9361877409626995, 1.972045722949974, 0.011379572038795367], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.08703503000000001, 0.77423564, 0.49832753], "xyz": [0.10911514129078442, 5.567577147949974, 3.390646185910637], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.08703503000000001, 0.72576436, 0.99832753], "xyz": [-0.3493597852400595, 5.219017127050026, 6.792671943860069], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.91296497, 0.22576436, 0.50167247], "xyz": [5.477712814431856, 1.623485702050026, 3.413405329988228], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.58847145, 0.88516909, 0.77603173], "xyz": [3.1157053768184286, 6.365306559067307, 5.2801598688921185], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.58847145, 0.61483091, 0.27603173000000014], "xyz": [3.5741803033492725, 4.421287715932693, 1.878134110942687], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.41152855, 0.11483091000000001, 0.22396826999999997], "xyz": [2.471122578904211, 0.8257562909326935, 1.5238916470067458], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.41152855, 0.38516909, 0.72396827], "xyz": [2.012647652373367, 2.7697751340673062, 4.925917404956178], "properties": {}, "label": "S"}]} | false | 14 | monoclinic | -15.685459 | -15.685459 | -1.601758 | 0 | true | -0.037347 | null | AVAILABLE | 1.0776 | 6.04 | 4.9624 | 5.076753 | true | false | None | AVAILABLE | AVAILABLE | false | NM | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Cu+",
"S2-",
"Nd3+"
] | false | 37,948 |
mp-1216229 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.0296933, 0.0, 0.0], [0.0, 4.373335997161319, 0.0], [0.0, 0.0, 4.230570303653753]], "pbc": [true, true, true], "a": 3.0296933, "b": 4.373335997161319, "c": 4.230570303653753, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 56.05449288135126}, "properties": {}, "sites": [{"species": [{"element": "V", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [1.51484665, 0.0, 2.1152851518268765], "properties": {}, "label": "V"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 2.1866679985806594, 2.1152851518268765], "properties": {}, "label": "V"}, {"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": [0.5, 0.5, 0.0], "xyz": [1.51484665, 2.1866679985806594, 0.0], "properties": {}, "label": "Re"}]} | false | 65 | orthorhombic | -33.58912 | -33.58912 | -0.339024 | 0 | true | -0.133176 | null | null | 0 | null | null | 7.119275 | false | true | None | null | null | false | NM | 0.000002 | 0 | 0.000002 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [] | true | 20,220 |
mp-1217764 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.146767, 0.0, 0.0], [0.0, 3.146767, 0.0], [0.0, 0.0, 4.4577]], "pbc": [true, true, true], "a": 3.146767, "b": 3.146767, "c": 4.4577, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 44.140780855338676}, "properties": {}, "sites": [{"species": [{"element": "Ta", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [1.5733835, 1.5733835, 2.22885], "properties": {}, "label": "Ta"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 2.22885], "properties": {}, "label": "C"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [1.5733835, 1.5733835, 0.0], "properties": {}, "label": "N"}]} | false | 123 | tetragonal | -11.047933 | -11.138183 | -0.812983 | 0.145952 | false | null | AVAILABLE | null | 0 | null | null | 8.896162 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0.007399 | 0.000168 | 0.007399 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Ta4+",
"N3-",
"Ta3+",
"C4-"
] | true | 24,996 |
mp-1094387 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[10.953238, 0.0, 0.0], [0.0, 2.910268, 0.0], [-1.7831480000000006, 0.0, 6.776494]], "pbc": [true, true, true], "a": 10.953238, "b": 2.910268, "c": 7.007174018243018, "alpha": 90.0, "beta": 104.74245661762305, "gamma": 90.0, "volume": 216.01333729965998}, "properties": {}, "sites": [{"species": [{"element": "Mg", "occu": 1}], "abc": [0.3921, 0.0, 0.2831130000000001], "xyz": [3.7899322400760003, 0.0, 1.9185135458220006], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.8921, 0.5, 0.2831130000000001], "xyz": [9.266551240076, 1.455134, 1.9185135458220006], "properties": {}, "label": "Mg"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.49983, 0.5, 0.9859690000000002], "xyz": [3.7166282991279997, 1.455134, 6.681413012686001], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.16444500000000006, 0.5, 0.3339100000000001], "xyz": [1.2057942742300005, 1.455134, 2.2627391115400006], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.063547, 0.0, 0.615394], "xyz": [-0.4012931651260002, 0.0, 4.170213748636], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.33206500000000005, 0.0, 0.6743880000000001], "xyz": [2.4346533630460003, 0.0, 4.569986235672], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.21467900000000004, 0.5, 0.9405600000000002], "xyz": [0.6742724977219996, 1.455134, 6.3736991966400005], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.99983, 0.0, 0.9859690000000002], "xyz": [9.193247299128, 0.0, 6.681413012686001], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.6644450000000001, 0.0, 0.3339100000000001], "xyz": [6.682413274230001, 0.0, 2.2627391115400006], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.563547, 0.5, 0.615394], "xyz": [5.0753258348740005, 1.455134, 4.170213748636], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.832065, 0.5, 0.6743880000000001], "xyz": [7.911272363046001, 1.455134, 4.569986235672], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.7146790000000001, 0.0, 0.9405600000000002], "xyz": [6.150891497722, 0.0, 6.3736991966400005], "properties": {}, "label": "Ti"}]} | false | 8 | monoclinic | -6.762067 | -6.762067 | 0.089255 | 0.089255 | false | null | AVAILABLE | null | 0 | null | null | 5.376028 | false | true | None | null | null | false | NM | 0.001296 | 0.000012 | 0.001296 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [] | true | 21,177 |
mp-560874 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.248759903531975, 0.0, 0.0], [-2.6243799517659876, 4.54555941482385, 0.0], [0.0, 0.0, 24.051429393721634]], "pbc": [true, true, true], "a": 5.248759903531975, "b": 5.248759903531975, "c": 24.051429393721634, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 573.8322306569462}, "properties": {}, "sites": [{"species": [{"element": "Ba", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.3333333333333333], "xyz": [2.6243799517659876, 1.51518647160795, 8.017143131240545], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.6666666666666666], "xyz": [0.0, 3.0303729432159, 16.03428626248109], "properties": {}, "label": "Ba"}, {"species": [{"element": 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"xyz": [-4.440892098500626e-16, 4.329881711709288, 5.677195599811628], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.047447999999999824, 0.523724, 0.23604399999999995], "xyz": [-1.1254076059559057, 2.3806185589692057, 5.677195599811628], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6192186666666668, 0.8096093333333334, 0.09728933333333337], "xyz": [1.1254076059559055, 3.680127327462594, 2.339947531428916], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8570573333333333, 0.14294266666666666, 0.4306226666666667], "xyz": [4.12335229757607, 0.649754384246694, 10.35709066266946], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.14294266666666666, 0.8570573333333331, 0.5693773333333333], "xyz": [-1.498972345810082, 3.8958050305771548, 13.694338731052174], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": 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{"species": [{"element": "O", "occu": 1}], "abc": [0.8096093333333333, 0.1903906666666666, 0.9027106666666666], "xyz": [3.749787557721892, 0.8654320873612557, 21.711481862292715], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5237239999999999, 0.04744799999999971, 0.763956], "xyz": [2.6243799517659876, 0.21567770311456072, 18.374233793910005], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8096093333333332, 0.6192186666666668, 0.9027106666666666], "xyz": [2.6243799517659867, 2.8146952401013383, 21.711481862292715], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.38078133333333314, 0.1903906666666666, 0.9027106666666666], "xyz": [1.4989723458100819, 0.8654320873612557, 21.711481862292715], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9525520000000001, 0.4762759999999999, 0.763956], "xyz": [3.749787557721893, 2.1649408558546437, 18.374233793910005], "properties": {}, "label": "O"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.0, 0.0, 0.30981700000000006], "xyz": [0.0, 0.0, 7.451541700474657], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.02351633333333325], "xyz": [2.6243799517659876, 1.51518647160795, 0.5656014307658872], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.6431503333333334], "xyz": [2.6243799517659876, 1.51518647160795, 15.468684831715201], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.33333333333333326, 0.6666666666666666, 0.35684966666666657], "xyz": [-2.220446049250313e-16, 3.0303729432159, 8.58274456200643], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.9764836666666667], "xyz": [0.0, 3.0303729432159, 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"O2-",
"F-",
"Pb2+",
"C4+",
"Ba2+"
] | false | 137,049 |
mp-1179984 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[9.136285411593597, 0.0, 0.0], [2.014556589364539, 9.105347231978905, 0.0], [3.713165512244841, 3.3145451582984613, 8.460032453273081]], "pbc": [true, true, true], "a": 9.136285411593597, "b": 9.32554483484252, "c": 9.815597630208668, "alpha": 65.70537580766323, "beta": 67.77205295572655, "gamma": 77.52429497388522, "volume": 703.7820719193669}, "properties": {}, "sites": [{"species": [{"element": "Pt", "occu": 1}], "abc": [0.30183000000000004, 0.7976940000000002, 0.47094599999999986], "xyz": [6.113305175107511, 8.82425263898621, 3.9842184437391435], "properties": {}, "label": "Pt"}, {"species": [{"element": "Pt", "occu": 1}], "abc": [0.547296, 0.5557590000000002, 0.9689779999999998], "xyz": [9.717836107896158, 8.272100010695091, 8.197585326507642], "properties": {}, "label": "Pt"}, {"species": [{"element": "Pt", "occu": 1}], "abc": [0.7508300000000001, 0.2540180000000001, 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{"species": [{"element": "N", "occu": 1}], "abc": [0.13622299999999998, 0.08898700000000005, 0.044221000000000066], "xyz": [1.5880414469582762, 0.9568300355772238, 0.3741110951161895], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.8605700000000001, 0.3839090000000001, 0.5294320000000001], "xyz": [10.601688185800263, 5.250451022730062, 4.479011901801275], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.874305, 0.8644060000000002, 0.985672], "xyz": [13.389258096754983, 11.13777113467632, 8.338817108282585], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.41393800000000003, 0.8949530000000002, 0.506277], "xyz": [7.464679470068575, 9.826935800409089, 4.283119850345735], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.401323, 0.4051450000000001, 0.08183600000000024], "xyz": [4.786659612495143, 3.9602350218746083, 0.692335215846058], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.153733, 0.6491680000000001, 0.5861399999999999], "xyz": [4.888769070532309, 7.8536875509743425, 4.958763422161483], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.649715, 0.6653810000000001, 0.0007549999999998391], "xyz": [7.279232794143246, 6.061027528155872, 0.006387324502219816], "properties": {}, "label": "N"}]} | false | 1 | triclinic | null | null | null | null | false | null | null | null | 0.314 | -1.0944 | -1.4084 | -1.360454 | false | false | None | AVAILABLE | AVAILABLE | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | [
"Br-",
"N-",
"Pt5+"
] | true | 31,459 |
mp-1395833 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.352326, 0.0, 0.0], [0.0, 3.352326, 0.0], [0.0, 0.0, 8.064209]], "pbc": [true, true, true], "a": 3.352326, "b": 3.352326, "c": 8.064209, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 90.62630337799422}, "properties": {}, "sites": [{"species": [{"element": "Zn", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Zn"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.5, 0.5, 0.694173], "xyz": [1.676163, 1.676163, 5.597956154157], "properties": {}, "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.5, 0.5, 0.30582699999999996], "xyz": [1.676163, 1.676163, 2.4662528458429995], "properties": {}, "label": "Sn"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.5, 0.0, 0.14581], "xyz": [1.676163, 0.0, 1.1758423142899999], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.0, 0.5, 0.85419], "xyz": [0.0, 1.676163, 6.88836668571], "properties": {}, "label": "N"}]} | false | 115 | tetragonal | -4.933565 | -15.196428 | 0.135666 | 0.224585 | false | null | AVAILABLE | null | 0 | null | null | 5.179452 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0.000115 | 0.000001 | 0.000115 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Sn2+",
"N3-",
"Zn2+"
] | true | 23,018 |
mp-11256 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.3904722400000007, 0.0, 0.0], [0.0, 3.3904722400000007, 0.0], [0.0, 0.0, 3.3904722400000007]], "pbc": [true, true, true], "a": 3.3904722400000007, "b": 3.3904722400000007, "c": 3.3904722400000007, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 38.974502356035316}, "properties": {}, "sites": [{"species": [{"element": "Sc", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [1.6952361200000003, 1.6952361200000003, 1.6952361200000003], "properties": {}, "label": "Sc"}, {"species": [{"element": "Au", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Au"}]} | false | 221 | cubic | -31.848782 | -31.848782 | -0.857058 | 0 | true | -0.059142 | null | AVAILABLE | 0 | null | null | 5.155316 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0.000071 | 0.000002 | 0.000071 | 0 | 0 | null | AVAILABLE | AVAILABLE | 0.286 | 0.323 | null | null | null | null | null | [] | false | 13,329 |
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mp-1207931 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[9.586042, 0.0, 0.0], [0.0, 12.712992, 0.0], [0.0, 0.0, 3.11685]], "pbc": [true, true, true], "a": 9.586042, "b": 12.712992, "c": 3.11685, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 379.84201688685005}, "properties": {}, "sites": [{"species": [{"element": "V", "occu": 1}], "abc": [0.004098, 0.220838, 0.5], "xyz": [0.039283600116, 2.807511727296, 1.558425], "properties": {}, "label": "V"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.995902, 0.779162, 0.5], "xyz": [9.546758399884, 9.905480272704, 1.558425], "properties": {}, "label": "V"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.495902, 0.720838, 0.5], "xyz": [4.753737399884001, 9.164007727296, 1.558425], "properties": {}, "label": "V"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.504098, 0.279162, 0.5], "xyz": [4.832304600116001, 3.548984272704, 1.558425], "properties": {}, "label": 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mp-644244 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[10.832398, 0.0, 0.0], [0.0, 7.316331, 0.0], [0.0, 0.0, 13.22205]], "pbc": [true, true, true], "a": 10.832398, "b": 7.316331, "c": 13.22205, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 1047.8925403258243}, "properties": {}, "sites": [{"species": [{"element": "Rb", "occu": 1}], "abc": [0.6178230000000001, 0.25, 0.559227], "xyz": [6.692504629554001, 1.82908275, 7.39412735535], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.11782300000000001, 0.25, 0.940773], "xyz": [1.276305629554, 1.82908275, 12.43894764465], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.3821769999999999, 0.75, 0.44077299999999997], "xyz": [4.139893370445998, 5.48724825, 5.827922644649999], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.8821769999999999, 0.75, 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null | null | null | null | null | null | null | null | [
"H-",
"Rb+",
"Mg2+"
] | false | 87,460 |
mp-1221392 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.943605118278048, 0.0, 0.0], [-1.6002291707334206, 8.711163059104097, 0.0], [-1.445690357299412, -1.6456679547145228, 8.582601545555184]], "pbc": [true, true, true], "a": 5.943605118278048, "b": 8.856923576567995, "c": 8.857725041799897, "alpha": 98.8149076121181, "beta": 99.3934035203284, "gamma": 100.40910872663642, "volume": 444.3703173705459}, "properties": {}, "sites": [{"species": [{"element": "Na", "occu": 1}], "abc": [0.733569, 0.435551, 0.042085999999999985], "xyz": [3.6022197230906947, 3.724896200013733, 0.3612073686462353], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.764234, 0.954421, 0.567308], "xyz": [2.1948610833827287, 7.380516361980004, 4.868978517605821], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.266431, 0.564449, 0.957914], "xyz": [-0.704534132845479, 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"O2-",
"O-",
"Na+",
"H+",
"Cl-",
"Cr4+"
] | true | 142,966 |
mp-1185282 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.579447518975417, 0.0, 0.0], [-3.2897237594877087, 5.697968694299209, 0.0], [0.0, 0.0, 5.043738]], "pbc": [true, true, true], "a": 6.579447518975417, "b": 6.579447518975417, "c": 5.043738, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 189.08714508271547}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.2993370000000004, 0.1496685000000002, 0.75], "xyz": [1.4771040614906603, 0.8528064275227223, 3.7828035], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.8503314999999998, 0.1496685000000002, 0.75], "xyz": [5.102343457484757, 0.8528064275227223, 3.7828035], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.8503314999999998, 0.7006629999999996, 0.75], "xyz": [3.2897237594877087, 3.992355839253764, 3.7828035], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7006629999999996, 0.8503314999999998, 0.25], "xyz": [1.8126196979970484, 4.845162266776486, 1.2609345], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.1496685000000002, 0.8503314999999998, 0.25], "xyz": [-1.8126196979970484, 4.845162266776486, 1.2609345], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.1496685000000002, 0.2993370000000004, 0.25], "xyz": [0.0, 1.7056128550454446, 1.2609345], "properties": {}, "label": "Li"}, {"species": [{"element": "Tb", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.25], "xyz": [3.2897237594877087, 1.899322898099736, 1.2609345], "properties": {}, "label": "Tb"}, {"species": [{"element": "Tb", "occu": 1}], "abc": [0.33333333333333337, 0.6666666666666667, 0.75], "xyz": [0.0, 3.798645796199473, 3.7828035], "properties": {}, "label": "Tb"}]} | false | 194 | hexagonal | -2.379492 | -9.385847 | 0.210791 | 0.210791 | false | null | AVAILABLE | null | 0 | null | null | 0.871514 | false | true | None | null | null | true | FM | 0.860061 | 0.004548 | 0.430031 | 2 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [] | true | 11,960 |
mp-776480 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.312183, 0.0, 0.0], [-2.5591649999999992, 7.132228, 0.0], [-1.335774000000001, -3.390052000000001, 9.877470999999998]], "pbc": [true, true, true], "a": 5.312183, "b": 7.57746671000335, "c": 10.528113700830788, "alpha": 105.08366315150636, "beta": 97.28915497894812, "gamma": 109.73885186158485, "volume": 374.23466130304905}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.537459, 0.620958, 0.809765], "xyz": [0.1842835498169999, 1.6836685766439987, 7.998430304314998], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.034342000000000025, 0.11691699999999997, 0.306845], "xyz": [-0.526654478749, -0.20634180486400056, 3.0308525889949993], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.965658, 0.8830830000000001, 0.693155], "xyz": [1.9438984787490001, 3.9485178048639993, 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{"species": [{"element": "F", "occu": 1}], "abc": [0.331997, 0.21218299999999995, 0.461791], "xyz": [0.6037691010219997, -0.05215796940800099, 4.561327210560999], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.668003, 0.787817, 0.5382089999999999], "xyz": [0.8134748989780003, 3.794333969407999, 5.316143789438998], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.167454, 0.32240800000000014, 0.03700000000000003], "xyz": [0.015027384761999801, 2.1740554410240005, 0.36546642700000026], "properties": {}, "label": "F"}]} | false | 2 | triclinic | -6.888131 | -7.499881 | -2.728895 | 0.030327 | false | null | AVAILABLE | AVAILABLE | 0 | null | null | 2.317641 | false | true | None | AVAILABLE | AVAILABLE | true | FiM | 10.000282 | 0.026722 | 5.000141 | 4 | 4 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Mn2+",
"V3+",
"V4+",
"F-",
"Mn3+",
"O2-",
"P5+",
"Li+"
] | true | 151,009 |
mp-1190840 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.965438, 0.0, 0.0], [0.0, 33.795804, 0.0], [0.0, 0.0, 4.470324]], "pbc": [true, true, true], "a": 6.965438, "b": 33.795804, "c": 4.470324, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 1052.3257915121042}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.6880595, 0.4250224999999999, 0.5], "xyz": [4.792635787561, 14.363977105589996, 2.235162], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.8119405, 0.07497750000000009, 0.5], "xyz": [5.655521212438999, 2.533924894410003, 2.235162], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.18805950000000005, 0.07497750000000009, 0.5], "xyz": [1.3099167875610003, 2.533924894410003, 2.235162], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.31194049999999995, 0.4250224999999999, 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0 | null | null | null | null | null | null | null | null | null | null | [] | false | 75,656 |
mp-1214947 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[16.354214, 0.0, 0.0], [0.0, 17.218836, 0.0], [-8.160418999999997, 0.0, 8.713884000000002]], "pbc": [true, true, true], "a": 16.354214, "b": 17.218836, "c": 11.93835049833171, "alpha": 90.0, "beta": 133.12141311085756, "gamma": 90.0, "volume": 2453.834342083176}, "properties": {}, "sites": [{"species": [{"element": "Bi", "occu": 1}], "abc": [0.997885, 0.0, 0.649266], "xyz": [11.021342234936, 0.0, 5.657628609144002], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.18510250000000006, 0.1689695, 0.6988179999999999], "xyz": [-2.675441787806997, 2.909458109502, 6.0894189891120005], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.18510250000000006, 0.8310305, 0.6988179999999999], "xyz": [-2.675441787806997, 14.309377890498, 6.0894189891120005], "properties": {}, "label": "Bi"}, {"species": [{"element": 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"O2-",
"As5+",
"Bi3+",
"Pb2+"
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mp-865992 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.534513999999999, 0.0, 0.0], [0.0, 6.534513999999999, 0.0], [0.0, 0.0, 6.534513999999999]], "pbc": [true, true, true], "a": 6.534513999999999, "b": 6.534513999999999, "c": 6.534513999999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 279.02291932945764}, "properties": {}, "sites": [{"species": [{"element": "Yb", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Yb"}, {"species": [{"element": "Yb", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 3.2672569999999994, 3.2672569999999994], "properties": {}, "label": "Yb"}, {"species": [{"element": "Yb", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [3.2672569999999994, 0.0, 3.2672569999999994], "properties": {}, "label": "Yb"}, {"species": [{"element": "Yb", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [3.2672569999999994, 3.2672569999999994, 0.0], "properties": {}, "label": "Yb"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [3.2672569999999994, 0.0, 0.0], "properties": {}, "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [3.2672569999999994, 3.2672569999999994, 3.2672569999999994], "properties": {}, "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 3.2672569999999994], "properties": {}, "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 3.2672569999999994, 0.0], "properties": {}, "label": "Sn"}, {"species": [{"element": "Rh", "occu": 1}], "abc": [0.25, 0.75, 0.75], "xyz": [1.6336284999999997, 4.900885499999999, 4.900885499999999], "properties": {}, "label": "Rh"}, {"species": [{"element": "Rh", "occu": 1}], "abc": [0.25, 0.25, 0.75], "xyz": [1.6336284999999997, 1.6336284999999997, 4.900885499999999], "properties": {}, "label": "Rh"}, {"species": [{"element": "Rh", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [1.6336284999999997, 1.6336284999999997, 1.6336284999999997], "properties": {}, "label": "Rh"}, {"species": [{"element": "Rh", "occu": 1}], "abc": [0.25, 0.75, 0.25], "xyz": [1.6336284999999997, 4.900885499999999, 1.6336284999999997], "properties": {}, "label": "Rh"}, {"species": [{"element": "Rh", "occu": 1}], "abc": [0.75, 0.75, 0.25], "xyz": [4.900885499999999, 4.900885499999999, 1.6336284999999997], "properties": {}, "label": "Rh"}, {"species": [{"element": "Rh", "occu": 1}], "abc": [0.75, 0.25, 0.25], "xyz": [4.900885499999999, 1.6336284999999997, 1.6336284999999997], "properties": {}, "label": "Rh"}, {"species": [{"element": "Rh", "occu": 1}], "abc": [0.75, 0.25, 0.75], "xyz": [4.900885499999999, 1.6336284999999997, 4.900885499999999], "properties": {}, "label": "Rh"}, {"species": [{"element": "Rh", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [4.900885499999999, 4.900885499999999, 4.900885499999999], "properties": {}, "label": "Rh"}]} | false | 225 | cubic | null | null | null | null | false | null | null | AVAILABLE | 0 | null | null | 7.088485 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0.000039 | 0.000001 | 0.000039 | 0 | 0 | null | AVAILABLE | AVAILABLE | 2.667 | 0.37 | null | null | null | null | null | [] | true | 61,399 |
mp-978531 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.3649563, 0.0, 0.0], [0.0, 4.3649563, 0.0], [0.0, 0.0, 9.95236102]], "pbc": [true, true, true], "a": 4.3649563, "b": 4.3649563, "c": 9.95236102, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 189.62077697861395}, "properties": {}, "sites": [{"species": [{"element": "Sc", "occu": 1}], "abc": [0.0, 0.5, 0.25], "xyz": [0.0, 2.18247815, 2.488090255], "properties": {}, "label": "Sc"}, {"species": [{"element": "Sc", "occu": 1}], "abc": [0.5, 0.0, 0.25], "xyz": [2.18247815, 0.0, 2.488090255], "properties": {}, "label": "Sc"}, {"species": [{"element": "Sc", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.18247815, 2.18247815, 0.0], "properties": {}, "label": "Sc"}, {"species": [{"element": "Sc", "occu": 1}], "abc": [0.5, 0.0, 0.75], "xyz": [2.18247815, 0.0, 7.464270765], "properties": {}, "label": "Sc"}, {"species": [{"element": "Sc", "occu": 1}], "abc": [0.0, 0.5, 0.75], "xyz": [0.0, 2.18247815, 7.464270765], "properties": {}, "label": "Sc"}, {"species": [{"element": "Sc", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 4.97618051], "properties": {}, "label": "Sc"}, {"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": [2.18247815, 2.18247815, 4.97618051], "properties": {}, "label": "Pb"}]} | false | 139 | tetragonal | -22.959757 | -22.959757 | -0.339608 | 0.051051 | false | null | AVAILABLE | AVAILABLE | 0 | null | null | 5.40378 | false | true | None | AVAILABLE | AVAILABLE | true | FM | 1.003896 | 0.010588 | 1.003896 | 2 | 2 | AVAILABLE | null | null | null | null | null | null | null | null | null | [] | true | 8,120 |
mp-1198616 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.17658486377831, 0.0, 0.0], [0.0, 16.790930920000005, 0.0], [-4.632851528797588, 0.0, 7.669299173988432]], "pbc": [true, true, true], "a": 5.17658486377831, "b": 16.790930920000005, "c": 8.959992360935459, "alpha": 90.0, "beta": 121.13523207377709, "gamma": 90.0, "volume": 666.6130212016569}, "properties": {}, "sites": [{"species": [{"element": "Na", "occu": 1}], "abc": [0.47451474000000005, 0.16140491000000012, 0.33390542], "xyz": [0.9094315852028996, 2.71013869395882, 2.5608205617962607], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.52548526, 0.6614049100000001, 0.16609458], "xyz": [1.9507275141766165, 11.105604153958822, 1.2738290251979556], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.52548526, 0.8385950899999999, 0.66609458], "xyz": [-0.3656982502221777, 14.080792226041185, 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"properties": {}, "label": "O"}]} | false | 14 | monoclinic | -9.543563 | -7.132138 | -2.493687 | 0 | true | -0.000636 | null | null | 4.1928 | 5.5588 | 1.366 | 1.366015 | true | false | None | null | null | false | NM | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
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"In3+",
"H+",
"O2-",
"P5+",
"Na+"
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false | 15 | monoclinic | -6.004446 | -6.710196 | -2.986403 | 0.031331 | false | null | AVAILABLE | AVAILABLE | 3.0025 | 2.4533 | -0.5492 | -0.674353 | true | false | None | AVAILABLE | AVAILABLE | true | FiM | 20 | 0.029382 | 3.333333 | 12 | 3 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"F-",
"Mn2+",
"Li+"
] | true | 42,886 |
mp-2218060 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.100994500951135, 0.0, 0.0], [2.959690227332252, 5.396341613350066, 0.0], [2.0668561692378082, 1.9738765484841467, 5.844801968881321]], "pbc": [true, true, true], "a": 6.100994500951135, "b": 6.154694878687296, "c": 6.506135036134052, "alpha": 65.24297471436137, "beta": 71.47743996814793, "gamma": 61.256889783117614, "volume": 192.42871043250582}, "properties": {}, "sites": [{"species": [{"element": "Ba", "occu": 1}], "abc": [0.17900344999999995, 0.2648978900000004, 0.26672256000000005], "xyz": [2.427391928986118, 1.9559569132312864, 1.5589405438330666], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.8045056000000002, 0.8093141800000001, 0.5848502999999999], "xyz": [8.512404961607393, 5.521758079352205, 3.418334184940831], "properties": {}, "label": "Ba"}, {"species": [{"element": "Yb", "occu": 1}], "abc": [0.43266105999999993, 0.4756472700000002, 0.6521929], "xyz": [5.395420243410051, 3.8541034267752217, 3.8119383460104186], "properties": {}, "label": "Yb"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.54682103, 0.6195657400000002, 0.11986783999999995], "xyz": [5.417624347499522, 3.5799927032614782, 0.7006037872375509], "properties": {}, "label": "Mg"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.98923861, 0.016570440000000186, 0.9708419099999999], "xyz": [8.090973280107256, 2.0057418333580777, 5.674378707040502], "properties": {}, "label": "Bi"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.83476292, 0.19275332000000023, 0.6548974299999999], "xyz": [7.016952895421245, 2.3328494405669207, 3.8277457882793167], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.79765278, 0.7289831999999999, 0.13725438], "xyz": [7.307724739435687, 4.204765579451825, 0.8022246704615851], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.38271204999999997, 0.7231991899999999, 0.84768536], "xyz": [6.227413403443908, 5.5758561363354024, 4.954553061119872], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.24536355999999998, 0.7472176100000001, 0.33633186000000004], "xyz": [4.403643968053583, 4.696119054033034, 1.9657931175255172], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.15735976000000007, 0.31060485000000015, 0.8429627399999999], "xyz": [3.621627909144598, 3.340034261095295, 4.926950282445593], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6900381600000001, 0.23237733000000027, 0.21942870999999986], "xyz": [5.351211515232396, 1.6871126406113108, 1.2825173562370877], "properties": {}, "label": "O"}]} | false | 1 | triclinic | null | null | null | null | false | null | null | null | 0 | null | null | 2.822386 | false | true | None | null | null | true | FM | 0.910371 | 0.004731 | 0.910371 | 1 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Bi3+",
"O2-",
"Ba2+",
"Yb3+",
"Mg2+"
] | true | 139,326 |
mp-2224818 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.442893693219791, 0.0, 0.0], [0.0, 3.69054253, 0.0], [-2.479450971132607, 0.0, 6.423873878352744]], "pbc": [true, true, true], "a": 5.442893693219791, "b": 3.69054253, "c": 6.885770307179375, "alpha": 90.0, "beta": 111.10531252583444, "gamma": 90.0, "volume": 129.03783633226354}, "properties": {}, "sites": [{"species": [{"element": "Mg", "occu": 1}], "abc": [0.77208682, 0.5, 0.17877803], "xyz": [3.7591151230954494, 1.845271265, 1.1484475169403632], "properties": {}, "label": "Mg"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.42285600000000007, 0.5, 0.53288398], "xyz": [0.9803005538281391, 1.845271265, 3.4231794793146464], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.07060571000000006, 0.0, 0.97251207], "xyz": [-2.026996622735376, 0.0, 6.247294882855755], "properties": {}, "label": "Cu"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.29666497, 0.5, 0.17256039999999995], "xyz": [1.186860842853207, 1.845271265, 1.1085062459981005], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.22861673, 0.0, 0.62541194], "xyz": [-0.306341684109396, 0.0, 4.017567424575914], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.83783394, 0.0, 0.42594783999999997], "xyz": [3.5041242824516523, 0.0, 2.736235202916774], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.78800284, 0.5, 0.83148874], "xyz": [2.227380124196456, 1.845271265, 5.341378797030436], "properties": {}, "label": "S"}]} | false | 6 | monoclinic | -4.11883 | -4.406259 | -0.637356 | 0.149183 | false | null | AVAILABLE | null | 0 | null | null | 4.913892 | false | true | None | null | null | false | NM | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Mg2+",
"S-",
"S2-",
"Cu2+"
] | true | 74,189 |
mp-1033209 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.25056847, 0.0, 0.0], [0.0, 4.25056847, 0.0], [0.0, 0.0, 9.35992426]], "pbc": [true, true, true], "a": 4.25056847, "b": 4.25056847, "c": 9.35992426, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 169.10886207821045}, "properties": {}, "sites": [{"species": [{"element": "Hf", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 4.67996213], "properties": {}, "label": "Hf"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.125284235, 2.125284235, 0.0], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.125284235, 2.125284235, 4.67996213], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.5, 0.218756], "xyz": [0.0, 2.125284235, 2.04753959142056], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.5, 0.781244], "xyz": [0.0, 2.125284235, 7.3123846685794405], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.0, 0.218756], "xyz": [2.125284235, 0.0, 2.04753959142056], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.0, 0.781244], "xyz": [2.125284235, 0.0, 7.3123846685794405], "properties": {}, "label": "Mg"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "C"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.0, 0.28193532], "xyz": [0.0, 0.0, 2.638893241418863], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.0, 0.71806468], "xyz": [0.0, 0.0, 6.721031018581137], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.5, 0.2425883], "xyz": [2.125284235, 2.125284235, 2.270608114362158], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.5, 0.7574117], "xyz": [2.125284235, 2.125284235, 7.0893161456378415], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 2.125284235, 0.0], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 2.125284235, 4.67996213], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [2.125284235, 0.0, 0.0], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [2.125284235, 0.0, 4.67996213], "properties": {}, "label": "O"}]} | false | 123 | tetragonal | -6.314702 | -6.658202 | -2.371528 | 0.658768 | false | null | AVAILABLE | null | 0 | null | null | 7.530069 | false | true | None | AVAILABLE | AVAILABLE | true | FM | 1.555642 | 0.009199 | 1.555642 | 1 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Mg2+",
"O2-",
"Hf2+",
"C2+"
] | true | 95,794 |
mp-625082 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[2.5752059999999997, 0.0, 0.0], [0.0, 4.92688, 0.0], [0.0, 0.0, 10.720477999999998]], "pbc": [true, true, true], "a": 2.5752059999999997, "b": 4.92688, "c": 10.720477999999998, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 136.01854038302957}, "properties": {}, "sites": [{"species": [{"element": "H", "occu": 1}], "abc": [0.6130300000000001, 0.756578, 0.148355], "xyz": [1.57867853418, 3.7275690166399995, 1.5904365136899996], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.9736620000000002, 0.576934, 0.23130600000000004], "xyz": [2.5073802243720005, 2.8424845859199994, 2.479710884268], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.3869699999999999, 0.256578, 0.351645], "xyz": [0.9965274658199996, 1.2641290166399999, 3.7698024863099993], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.02633799999999975, 0.07693400000000006, 0.268694], "xyz": [0.06782577562799935, 0.3790445859200003, 2.8805281157319995], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.11303000000000019, 0.743422, 0.851645], "xyz": [0.29107553418000043, 3.66275098336, 9.130041486309999], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.47366200000000025, 0.923066, 0.768694], "xyz": [1.2197772243720004, 4.54783541408, 8.240767115731998], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.8869699999999999, 0.24342200000000003, 0.648355], "xyz": [2.2841304658199997, 1.19931098336, 6.950675513689999], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.5263379999999998, 0.42306600000000005, 0.731306], "xyz": [1.3554287756279992, 2.0843954140800003, 7.839949884267999], "properties": {}, "label": "H"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.19456700000000002, 0.250018, 9.400000000000001e-05], "xyz": [0.5010501058019999, 1.23180868384, 0.001007724932], "properties": {}, "label": "C"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.805433, 0.7500180000000001, 0.499906], "xyz": [2.0741558941979994, 3.69524868384, 5.359231275067999], "properties": {}, "label": "C"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.694567, 0.24998199999999998, 0.999906], "xyz": [1.7886531058019999, 1.2316313161599999, 10.719470275067998], "properties": {}, "label": "C"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.30543299999999995, 0.7499819999999999, 0.500094], "xyz": [0.7865528941979998, 3.6950713161599995, 5.361246724931999], "properties": {}, "label": "C"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9726830000000002, 0.749006, 0.182615], "xyz": [2.504859097698, 3.6902626812799997, 1.9577200899699996], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.027316999999999814, 0.24900600000000006, 0.31738500000000003], "xyz": [0.07034690230199951, 1.2268226812800003, 3.4025189100299995], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.4726830000000002, 0.750994, 0.817385], "xyz": [1.2172560976980003, 3.70005731872, 8.762757910029999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5273169999999998, 0.25099400000000005, 0.682615], "xyz": [1.3579499023019994, 1.2366173187200002, 7.317959089969999], "properties": {}, "label": "O"}]} | false | 19 | orthorhombic | -5.715186 | -5.976436 | -0.733621 | 0.225306 | false | null | AVAILABLE | AVAILABLE | 0.0228 | 0.1789 | 0.1561 | 0.167539 | false | false | None | AVAILABLE | AVAILABLE | false | NM | 0.000219 | 0.000002 | 0.000055 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"H-",
"O2-",
"C4+"
] | true | 49,794 |
mp-765972 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[11.695766, 0.0, 0.0], [0.0, 8.321596, 0.0], [-4.9613309999999995, 0.0, 8.899171]], "pbc": [true, true, true], "a": 11.695766, "b": 8.321596, "c": 10.188721695031326, "alpha": 90.0, "beta": 119.13987872640948, "gamma": 90.0, "volume": 866.1335276591732}, "properties": {}, "sites": [{"species": [{"element": "V", "occu": 1}], "abc": [0.0, 0.05281499999999999, 0.75], "xyz": [-3.7209982499999996, 0.4395050927399999, 6.67437825], "properties": {}, "label": "V"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.5, 0.447185, 0.25], "xyz": [4.607550250000001, 3.7212929072599996, 2.22479275], "properties": {}, "label": "V"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.5, 0.552815, 0.75], "xyz": [2.1268847500000008, 4.600303092739999, 6.67437825], "properties": {}, "label": "V"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.0, 0.9471849999999999, 0.25], "xyz": 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false | 15 | monoclinic | -7.243309 | -7.82825 | -2.523958 | 0.026626 | false | null | AVAILABLE | AVAILABLE | 1.4219 | 2.3877 | 0.9658 | 0.942788 | true | false | None | null | AVAILABLE | true | FM | 1.989825 | 0.004595 | 0.994912 | 2 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"P5+",
"O2-",
"V4+"
] | true | 42,045 |
mp-11491 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.775141807220454, 0.0, 0.0], [-2.387570903610227, 4.135394111726047, 0.0], [0.0, 0.0, 3.90311511]], "pbc": [true, true, true], "a": 4.775141807220454, "b": 4.775141807220454, "c": 3.90311511, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 77.07517828556959}, "properties": {}, "sites": [{"species": [{"element": "Lu", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Lu"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [-1.1937854518051134, 2.0676970558630234, 1.951557555], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.0], "xyz": [0.0, 2.7569294078173643, 0.0], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.6666666666666667, 0.33333333333333337, 0.0], "xyz": [2.387570903610227, 1.3784647039086824, 0.0], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [2.387570903610227, 0.0, 1.951557555], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [1.1937854518051134, 2.0676970558630234, 1.951557555], "properties": {}, "label": "Ni"}]} | false | 191 | hexagonal | -16.654208 | -16.654208 | -0.322797 | 0 | true | -0.075544 | null | AVAILABLE | 0 | null | null | 6.443597 | false | true | None | AVAILABLE | AVAILABLE | true | FM | 1.836717 | 0.023829 | 1.836717 | 5 | 2 | AVAILABLE | null | null | null | null | null | null | null | null | null | [] | false | 9,475 |
mp-758560 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.06963172, 0.0, 0.0], [0.0, 4.671555310000153, 0.0], [0.0, 0.0, 4.675789770000141]], "pbc": [true, true, true], "a": 3.06963172, "b": 4.671555310000153, "c": 4.675789770000141, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 67.05061190488642}, "properties": {}, "sites": [{"species": [{"element": "Fe", "occu": 1}], "abc": [0.0, 0.71317425, 0.007295830000000003], "xyz": [0.0, 3.3316329545428767, 0.03411376727766014], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.5, 0.28682575, 0.50729583], "xyz": [1.53481586, 1.3399223554572763, 2.3720086522777306], "properties": {}, "label": "Fe"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.44065354, 0.6968301100000001], "xyz": [0.0, 2.058537384657365, 3.258231099766073], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.55934646, 0.19683011000000006], "xyz": [1.53481586, 2.6130179253427883, 0.9203362147660027], "properties": {}, "label": "O"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.5, 0.94513383, 0.79587406], "xyz": [1.53481586, 4.415244962197282, 3.7213397879564787], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.0, 0.05486617000000005, 0.29587406000000005], "xyz": [0.0, 0.2563103478028713, 1.3834449029564082], "properties": {}, "label": "F"}]} | false | 31 | orthorhombic | -9.81943 | -7.221493 | -2.110239 | 0.014734 | false | null | AVAILABLE | null | 1.6772 | 3.2201 | 1.5429 | 1.766117 | false | false | None | AVAILABLE | AVAILABLE | true | FM | 10 | 0.149141 | 5 | 4 | 2 | AVAILABLE | null | null | null | null | 14.668278 | 10.217422 | 4.450856 | 2.109705 | 1.187726 | [
"Fe3+",
"O2-",
"F-"
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mp-861955 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.279407393335923, 0.0, 0.0], [0.0, 7.279407393335923, 0.0], [0.0, 0.0, 7.279407393335923]], "pbc": [true, true, true], "a": 7.279407393335923, "b": 7.279407393335923, "c": 7.279407393335923, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 385.73413805454487}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [3.6397036966679615, 3.6397036966679615, 3.6397036966679615], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [3.6397036966679615, 0.0, 0.0], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 3.6397036966679615, 0.0], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 3.6397036966679615], "properties": {}, "label": "Li"}, {"species": [{"element": "Pm", "occu": 1}], "abc": [0.25, 0.25, 0.75], "xyz": [1.8198518483339807, 1.8198518483339807, 5.459555545001942], "properties": {}, "label": "Pm"}, {"species": [{"element": "Pm", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [1.8198518483339807, 1.8198518483339807, 1.8198518483339807], "properties": {}, "label": "Pm"}, {"species": [{"element": "Pm", "occu": 1}], "abc": [0.25, 0.75, 0.25], "xyz": [1.8198518483339807, 5.459555545001942, 1.8198518483339807], "properties": {}, "label": "Pm"}, {"species": [{"element": "Pm", "occu": 1}], "abc": [0.25, 0.75, 0.75], "xyz": [1.8198518483339807, 5.459555545001942, 5.459555545001942], "properties": {}, "label": "Pm"}, {"species": [{"element": "Pm", "occu": 1}], "abc": [0.75, 0.25, 0.25], "xyz": [5.459555545001942, 1.8198518483339807, 1.8198518483339807], "properties": {}, "label": "Pm"}, {"species": [{"element": "Pm", "occu": 1}], "abc": [0.75, 0.25, 0.75], "xyz": [5.459555545001942, 1.8198518483339807, 5.459555545001942], "properties": {}, "label": "Pm"}, {"species": [{"element": "Pm", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [5.459555545001942, 5.459555545001942, 5.459555545001942], "properties": {}, "label": "Pm"}, {"species": [{"element": "Pm", "occu": 1}], "abc": [0.75, 0.75, 0.25], "xyz": [5.459555545001942, 5.459555545001942, 1.8198518483339807], "properties": {}, "label": "Pm"}, {"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, 3.6397036966679615, 3.6397036966679615], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [3.6397036966679615, 0.0, 3.6397036966679615], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [3.6397036966679615, 3.6397036966679615, 0.0], "properties": {}, "label": "Ge"}]} | false | 225 | cubic | -19.316062 | -4.434991 | -0.426732 | 0 | true | -0.087408 | null | null | 0 | null | null | 3.413251 | false | true | None | null | null | false | NM | 0.000024 | 0 | 0.000024 | 0 | 0 | null | AVAILABLE | AVAILABLE | 1.088 | 0.284 | null | null | null | null | null | [] | true | 62,923 |
mp-752510 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.1456836651782245, 0.0, 0.0], [1.1366381980032634, 5.09152823187139, 0.0], [2.2498208767724606, 1.768997080789289, 7.300294185186119]], "pbc": [true, true, true], "a": 5.1456836651782245, "b": 5.216857878944328, "c": 7.841258817285939, "alpha": 73.57888016673081, "beta": 73.3262969386803, "gamma": 77.41557585408322, "volume": 191.26328114429913}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [1.6932295373878619, 3.4302626563303393, 3.6501470925930595], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.515229, 0.7821575000000001, 0.3959005000000001], "xyz": [4.430940750505505, 4.682723821802967, 2.8901901180622778], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.48477099999999995, 0.21784249999999994, 0.6040994999999999], "xyz": [4.101201989448443, 2.1778014908577115, 4.410104067123841], "properties": {}, "label": "Li"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.025369000000000086, 0.8861435, 0.6874495], "xyz": [2.6844036367410014, 5.727920806429381, 5.018583587459105], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.9746309999999999, 0.11385650000000003, 0.31255049999999995], "xyz": [5.847739103212947, 1.1326045062312975, 2.2817105977270136], "properties": {}, "label": "Ti"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [2.5728418325891123, 0.0, 0.0], "properties": {}, "label": "V"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.963765, 0.31200700000000003, 0.898742], "xyz": [7.335877406247131, 3.178464423424224, 6.561080996582543], "properties": {}, "label": "V"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.03623500000000002, 0.687993, 0.10125799999999996], "xyz": [1.196265333706818, 3.6820608892364546, 0.7392131886035758], "properties": {}, "label": "V"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.2245100000000001, 0.9598964999999999, 0.8559235000000001], "xyz": [4.171987026918956, 6.401466302303486, 6.248493350014152], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7754899999999999, 0.04010350000000007, 0.14407649999999994], "xyz": [4.360155713034992, 0.45905901035719254, 1.0518008351719674], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.782983, 0.895475, 0.5242890000000001], "xyz": [6.226370261231371, 5.486801953924969, 3.827463938057046], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.21701700000000002, 0.10452499999999998, 0.4757109999999999], "xyz": [2.3057724787225777, 1.37372335873571, 3.472830247129073], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.785264, 0.6810105, 0.9398495], "xyz": [6.929275711317972, 5.129975208832124, 6.861177839800082], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.21473600000000004, 0.31898950000000004, 0.060150499999999996], "xyz": [1.6028670286359752, 1.730550103828555, 0.4391163453860376], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.2595335000000002, 0.7962389999999999, 0.22850000000000026], "xyz": [2.754597023998962, 4.458289180777396, 1.6681172213150302], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7404664999999998, 0.20376100000000008, 0.7714999999999997], "xyz": [5.777545715954986, 2.4022361318832828, 5.632176963871089], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.1953060000000001, 0.542405, 0.666077], "xyz": [3.120055075837229, 3.939958639189089, 4.862558049986215], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8046939999999999, 0.457595, 0.33392299999999997], "xyz": [5.4120876641167195, 2.92056667347159, 2.4377361351999043], "properties": {}, "label": "O"}]} | false | 2 | triclinic | -7.595268 | -8.260268 | -2.799595 | 0.038581 | false | null | AVAILABLE | null | 1.3124 | 4.5504 | 3.238 | 4.704101 | true | false | None | AVAILABLE | AVAILABLE | true | AFM | 0.000008 | 0 | 0.000004 | 6 | 3 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
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"Ti4+",
"Li+"
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mp-1095927 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[9.450914, 0.0, 0.0], [0.0, 10.98992, 0.0], [0.0, 0.0, 15.723592]], "pbc": [true, true, true], "a": 9.450914, "b": 10.98992, "c": 15.723592, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 1633.1275620510758}, "properties": {}, "sites": [{"species": [{"element": "Ta", "occu": 1}], "abc": [0.25150799999999995, 0.0, 0.0], "xyz": [2.3769804783119994, 0.0, 0.0], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.748492, 0.0, 0.0], "xyz": [7.073933521688, 0.0, 0.0], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.751508, 0.5, 0.5], "xyz": [7.102437478311999, 5.49496, 7.861796], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.24849200000000016, 0.5, 0.5], "xyz": [2.3484765216880015, 5.49496, 7.861796], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [4.725457, 5.49496, 7.861796], "properties": {}, "label": "Ti"}, {"species": [{"element": "W", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [4.725457, 0.0, 0.0], "properties": {}, "label": "W"}, {"species": [{"element": "W", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 5.49496, 7.861796], "properties": {}, "label": "W"}]} | false | 71 | orthorhombic | -6.247965 | -35.466636 | 4.905668 | 4.932615 | false | null | AVAILABLE | null | 0 | null | null | -3.04728 | false | true | None | null | null | true | FM | 2.001888 | 0.002452 | 2.001888 | 2 | 2 | AVAILABLE | null | null | null | null | null | null | null | null | null | [] | true | 78,947 |
mp-1213477 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[18.746757, 0.0, 0.0], [0.0, 14.125393, 0.0], [0.0, 0.0, 9.863999]], "pbc": [true, true, true], "a": 18.746757, "b": 14.125393, "c": 9.863999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 2612.0393140260317}, "properties": {}, "sites": [{"species": [{"element": "Cs", "occu": 1}], "abc": [0.25, 0.24767599999999995, 0.828692], "xyz": [4.68668925, 3.4985208366679994, 8.174217059307999], "properties": {}, "label": "Cs"}, {"species": [{"element": "Cs", "occu": 1}], "abc": [0.75, 0.752324, 0.17130800000000002], "xyz": [14.060067749999998, 10.626872163332001, 1.689781940692], "properties": {}, "label": "Cs"}, {"species": [{"element": "Cs", "occu": 1}], "abc": [0.25, 0.752324, 0.828692], "xyz": [4.68668925, 10.626872163332001, 8.174217059307999], "properties": {}, "label": "Cs"}, {"species": [{"element": "Cs", "occu": 1}], "abc": [0.75, 0.24767599999999995, 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mp-2219121 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[9.903123, 0.0, 0.0], [0.0, 2.9510746261579017, 0.0], [0.0, 0.0, 9.733141337887218]], "pbc": [true, true, true], "a": 9.903123, "b": 2.9510746261579017, "c": 9.733141337887218, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 284.4496443431274}, "properties": {}, "sites": [{"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.0, 0.3937949999999999], "xyz": [4.9515615, 0.0, 3.832862393153296], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.5, 0.8937949999999999], "xyz": [4.9515615, 1.4755373130789509, 8.699433062096906], "properties": {}, "label": "Mg"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.827422, 0.5, 0.3690084999999999], "xyz": [8.194061838906, 1.4755373130789509, 3.591611885381755], "properties": {}, "label": "V"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.679233, 0.0, 0.1360384999999999], 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| orthorhombic | -7.494007 | -8.439853 | -2.471837 | 0.147421 | false | null | AVAILABLE | null | 0.4303 | 4.2376 | 3.8073 | 3.814237 | false | false | None | null | null | true | FM | 6.001143 | 0.042195 | 6.001143 | 4 | 2 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"O2-",
"Mg2+",
"V3+",
"V4+"
] | true | 69,825 |
mp-695648 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.529456, 0.0, 0.0], [-0.10839500000000044, 10.126351000000001, 0.0], [-0.12988699999999925, -5.024687999999999, 8.813677]], "pbc": [true, true, true], "a": 8.529456, "b": 10.126931127011087, "c": 10.146194478248582, "alpha": 119.67393342523619, "beta": 90.73349473138072, "gamma": 90.61328496632109, "volume": 761.2572480689333}, "properties": {}, "sites": [{"species": [{"element": "K", "occu": 1}], "abc": [0.468001, 0.011074, 0.008141], "xyz": [3.989536161159, 0.07123322596600003, 0.07175214445700001], "properties": {}, "label": "K"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.50158, 0.439757, 0.427878], "xyz": [4.174961290679001, 2.303180284643001, 3.771178487406], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.487658, 0.579203, 0.040542], "xyz": [4.091408866109, 5.661501977357001, 0.357324092934], "properties": {}, "label": 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"Si4+",
"Na+",
"Al3+",
"O2-",
"K+"
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mp-1190950 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[9.326434198563243, 0.0, 0.0], [-4.6632170992816215, 8.07692894267973, 0.0], [0.0, 0.0, 3.429157]], "pbc": [true, true, true], "a": 9.326434198563243, "b": 9.326434198563243, "c": 3.429157, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 258.31478354284144}, "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": "Sc", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.5], "xyz": [4.6632170992816215, 2.69230964755991, 1.7145785], "properties": {}, "label": "Sc"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.38748099999999996, 0.2889189999999999, 0.0], "xyz": [2.266524028586137, 2.3335782331900843, 0.0], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.901438, 0.612519, 0.0], "xyz": [5.550893116649574, 4.947272439041246, 0.0], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.7110810000000001, 0.09856200000000004, 0.0], "xyz": [6.172234152609155, 0.7960782704483998, 0.0], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.609653, 0.784102, 0.0], "xyz": [2.0294507344757586, 6.333136137813062, 0.0], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.17444899999999997, 0.390347, 0.0], "xyz": [-0.1932856855481242, 3.1528049819882047, 0.0], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.21589800000000003, 0.825551, 0.0], "xyz": [-1.8361650489276347, 6.667916765558195, 0.0], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.7679179999999999, 0.7167649999999999, 0.5], "xyz": [3.819505892725697, 5.789259973599836, 1.7145785], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.948847, 0.23208200000000012, 0.5], "xyz": [7.767110359168659, 1.8745098228749981, 1.7145785], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.2832350000000001, 0.051153000000000004, 0.5], "xyz": [2.4030350459505083, 0.4131591462048963, 1.7145785], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.43480399999999997, 0.535393, 0.5], "xyz": [1.558517102836407, 4.324331217408129, 1.7145785], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.10058900000000004, 0.565196, 0.5], "xyz": [-1.697494962046297, 4.565047930686813, 1.7145785], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.464607, 0.899411, 0.5], "xyz": [0.13897785920989048, 7.264478737264518, 1.7145785], "properties": {}, "label": "Mn"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.6236030000000001, 0.539607, 0.0], "xyz": [3.2996877562345777, 4.358367395972581, 0.0], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.9160039999999998, 0.37639699999999987, 0.0], "xyz": [6.787830105102421, 3.0401318232378216, 0.0], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.46039300000000005, 0.08399600000000018, 0.0], "xyz": [3.9021334365078677, 0.6784297234693281, 0.0], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.752065, 0.957892, 0.5], "xyz": [2.547226381877395, 7.736825618761372, 1.7145785], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.20582699999999998, 0.24793500000000002, 0.5], "xyz": [0.7634572402772875, 2.002553377403299, 1.7145785], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.042108000000000034, 0.794173, 0.5], "xyz": [-3.3106836221546816, 6.41447888919479, 1.7145785], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.0], "xyz": [0.0, 5.38461929511982, 0.0], "properties": {}, "label": "P"}]} | false | 174 | hexagonal | -8.363201 | -8.363201 | -0.719514 | 0 | true | -0.06921 | null | null | 0 | null | null | 8.183332 | false | true | None | null | null | true | FM | 19.00271 | 0.073564 | 19.00271 | 12 | 4 | AVAILABLE | null | null | null | null | null | null | null | null | null | [] | true | 46,400 |
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"Li+",
"V4+",
"P5+",
"O2-",
"V5+"
] | true | 125,555 |
mp-1100366 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[15.174492, 0.0, 0.0], [0.0, 9.862859, 0.0], [0.0, 0.0, 6.551073]], "pbc": [true, true, true], "a": 15.174492, "b": 9.862859, "c": 6.551073, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 980.4589705395806}, "properties": {}, "sites": [{"species": [{"element": "Ca", "occu": 1}], "abc": [0.969534, 0.75, 0.3709839999999999], "xyz": [14.712185926728, 7.39714425, 2.4303432658319992], "properties": {}, "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.4695339999999999, 0.75, 0.12901600000000008], "xyz": [7.124939926727999, 7.39714425, 0.8451932341680004], "properties": {}, "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.030465999999999993, 0.25, 0.629016], "xyz": [0.4623060732719999, 2.46571475, 4.120729734168], "properties": {}, "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.530466, 0.25, 0.870984], "xyz": 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"Ca2+",
"Sn4+",
"S2-"
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"Ca2+",
"O2-",
"Si4+",
"Na+",
"P5+"
] | true | 152,252 |
mp-757012 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.915250099707281, 0.0, 0.0], [-2.9576250498536405, 5.122756856084939, 0.0], [0.0, 0.0, 9.668699]], "pbc": [true, true, true], "a": 5.915250099707281, "b": 5.915250099707281, "c": 9.668699, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 292.9846685893013}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.17253799999999997, 0.34507599999999994, 0.057692999999999994], "xyz": [0.0, 1.767740444870366, 0.557816251407], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.6549240000000001, 0.827462, 0.057692999999999994], "xyz": [1.4267169172986982, 4.238886633649756, 0.557816251407], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.17253799999999997, 0.827462, 0.057692999999999994], "xyz": [-1.4267169172986987, 4.238886633649756, 0.557816251407], 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"Li+",
"O2-",
"Ti4+",
"V3+"
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mp-1204445 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.790092, 0.0, 0.0], [0.159595, 9.23283, 0.0], [0.358912000000001, 4.131316, 8.879437000000001]], "pbc": [true, true, true], "a": 5.790092, "b": 9.2342092445929, "c": 9.800050568878154, "alpha": 65.0308204646921, "beta": 87.901159540639, "gamma": 89.00970673511408, "volume": 474.6852464883241}, "properties": {}, "sites": [{"species": [{"element": "Th", "occu": 1}], "abc": [0.7471, 0.3209019999999999, 0.827094], "xyz": [4.6738460496180005, 6.379820288363999, 7.3441290660780005], "properties": {}, "label": "Th"}, {"species": [{"element": "Th", "occu": 1}], "abc": [0.2529, 0.6790980000000001, 0.172906], "xyz": [1.6347529503820002, 6.984325711636001, 1.5353079339220002], "properties": {}, "label": "Th"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.665769, 0.7865909999999999, 0.5844370000000001], "xyz": [4.190161203937, 9.676954911622, 5.1894715219690015], "properties": 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null | null | [
"Th4+",
"H+",
"O2-",
"S6+"
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mp-10763 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.843607469115916, 0.0, 0.0], [-2.421803734557958, 4.194687114214434, 0.0], [0.0, 0.0, 10.26769444]], "pbc": [true, true, true], "a": 4.843607469115916, "b": 4.843607469115916, "c": 10.26769444, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 208.61303816025853}, "properties": {}, "sites": [{"species": [{"element": "K", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 5.13384722], "properties": {}, "label": "K"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.75], "xyz": [0.0, 2.7964580761429563, 7.70077083], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.6666666666666667, 0.33333333333333337, 0.25], "xyz": [2.421803734557958, 1.3982290380714784, 2.56692361], "properties": {}, "label": "Hg"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.75], "xyz": [2.421803734557958, 1.3982290380714781, 7.70077083], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.33333333333333337, 0.6666666666666667, 0.25], "xyz": [0.0, 2.7964580761429567, 2.56692361], "properties": {}, "label": "Sb"}]} | false | 194 | hexagonal | -27.485467 | -27.485467 | -0.454672 | 0 | true | -0.07094 | null | AVAILABLE | 0 | null | null | 2.088573 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"K+",
"Sb3-",
"Hg2+"
] | false | 51,256 |
mp-1113222 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[10.565322, 0.0, 0.0], [0.0, 10.565322, 0.0], [0.0, 0.0, 10.565322]], "pbc": [true, true, true], "a": 10.565322, "b": 10.565322, "c": 10.565322, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 1179.3649395826478}, "properties": {}, "sites": [{"species": [{"element": "Cs", "occu": 1}], "abc": [0.25, 0.25, 0.75], "xyz": [2.6413305, 2.6413305, 7.9239915], "properties": {}, "label": "Cs"}, {"species": [{"element": "Cs", "occu": 1}], "abc": [0.25, 0.75, 0.75], "xyz": [2.6413305, 7.9239915, 7.9239915], "properties": {}, "label": "Cs"}, {"species": [{"element": "Cs", "occu": 1}], "abc": [0.25, 0.75, 0.25], "xyz": [2.6413305, 7.9239915, 2.6413305], "properties": {}, "label": "Cs"}, {"species": [{"element": "Cs", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [2.6413305, 2.6413305, 2.6413305], "properties": {}, "label": "Cs"}, {"species": [{"element": "Cs", "occu": 1}], "abc": 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"Ag+",
"Cs+",
"Ta3+",
"Cl-"
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mp-1346325 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.57097, 0.0, 0.0], [-2.3149540000000006, 5.091102, 0.0], [-1.238385, -2.7183380000000015, 9.333947]], "pbc": [true, true, true], "a": 5.57097, "b": 5.592703424688279, "c": 9.800281908663546, "alpha": 101.54818064653983, "beta": 97.25942683802116, "gamma": 114.45157195937932, "volume": 264.732919128491}, "properties": {}, "sites": [{"species": [{"element": "V", "occu": 1}], "abc": [0.2390630000000001, 0.7866269999999999, 0.976395], "xyz": [-1.6983454411229997, 1.3506266614439983, 9.113619181065001], "properties": {}, "label": "V"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [-1.7766695000000003, 1.1863819999999994, 4.6669735], "properties": {}, "label": "V"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.37767400000000007, 0.3929769999999999, 0.750094], "xyz": [0.2653816875320003, -0.03832303311800178, 7.001337641018001], "properties": 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"V4+",
"V3+",
"F-",
"O2-"
] | true | 55,718 |
mp-1224691 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.336985454457176, 0.0, 0.0], [0.0, 3.79360069, 0.0], [-0.09212530854059789, 0.0, 6.311921502448377]], "pbc": [true, true, true], "a": 5.336985454457176, "b": 3.79360069, "c": 6.312593771623822, "alpha": 90.0, "beta": 90.83619807347208, "gamma": 90.0, "volume": 127.79363513430958}, "properties": {}, "sites": [{"species": [{"element": "Fe", "occu": 1}], "abc": [0.50318518, 0.5, 0.50019545], "xyz": [2.639411326396563, 1.896800345, 3.157194416281842], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.00022089000000002912, 0.0, 0.0024241200000000296], "xyz": [0.0009555639140957641, 0.0, 0.015300855152515346], "properties": {}, "label": "Fe"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.28568104, 0.5, 0.85412182], "xyz": [1.4459893188954416, 1.896800345, 5.391149881368342], "properties": {}, "label": "Sb"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.70854385, 0.5, 0.13976865000000005], "xyz": [3.7686119912895344, 1.896800345, 0.8822087473031817], "properties": {}, "label": "Te"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.77844094, 0.0, 0.63961632], "xyz": [4.09560312310637, 0.0, 4.037208003524902], "properties": {}, "label": "Te"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.22392911, 0.0, 0.36387565], "xyz": [1.1615842463728803, 0.0, 2.2967545394523796], "properties": {}, "label": "Te"}]} | false | 6 | monoclinic | -21.829149 | -5.466996 | -0.383836 | 0.016759 | false | null | AVAILABLE | null | 0 | null | null | 8.229866 | false | true | None | AVAILABLE | AVAILABLE | true | FiM | 0.89935 | 0.007038 | 0.89935 | 2 | 2 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Fe3+",
"Te-",
"Sb-",
"Te2-"
] | true | 74,194 |
mp-1223187 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[10.307776110401312, 0.0, 0.0], [-5.153888055200656, 8.926795968129886, 0.0], [0.0, 0.0, 5.818686]], "pbc": [true, true, true], "a": 10.307776110401312, "b": 10.307776110401312, "c": 5.818686, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 535.4088025219183}, "properties": {}, "sites": [{"species": [{"element": "La", "occu": 1}], "abc": [0.64375, 0.870936, 0.24893600000000005], "xyz": [2.1469242238266064, 7.774667973299171, 1.4484804180960003], "properties": {}, "label": "La"}, {"species": [{"element": "La", "occu": 1}], "abc": [0.12906399999999996, 0.772814, 0.24893600000000005], "xyz": [-2.652634027579005, 6.89875289931433, 1.4484804180960003], "properties": {}, "label": "La"}, {"species": [{"element": "La", "occu": 1}], "abc": [0.227186, 0.35624999999999996, 0.24893600000000005], "xyz": [0.5057098037523988, 3.1801710636462714, 1.4484804180960003], 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trigonal | -6.242307 | -15.886806 | -1.898092 | 0.014544 | false | null | AVAILABLE | null | 0 | null | null | 6.148207 | false | true | None | null | null | true | FM | 2.969879 | 0.005547 | 2.969879 | 1 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"S2-",
"Si4+",
"La3+",
"Co2+"
] | true | 100,942 |
mp-1018030 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.043237, 0.0, 0.0], [0.0, 4.043237, 0.0], [0.0, 0.0, 5.718]], "pbc": [true, true, true], "a": 4.043237, "b": 4.043237, "c": 5.718, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 93.47652277545035}, "properties": {}, "sites": [{"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": [0.5, 0.5, 0.5], "xyz": [2.0216185, 2.0216185, 2.859], "properties": {}, "label": "Sr"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 2.859], "properties": {}, "label": "S"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.0216185, 2.0216185, 0.0], "properties": {}, "label": "O"}]} | false | 123 | tetragonal | -5.330972 | -13.549608 | -2.477865 | 0.223456 | false | null | AVAILABLE | null | 2.4583 | 4.2692 | 1.8109 | 1.863609 | true | false | None | null | null | false | NM | 0.000005 | 0 | 0.000005 | 0 | 0 | null | AVAILABLE | AVAILABLE | 0.164 | 0.223 | null | null | null | null | null | [
"O2-",
"Sr2+",
"S2-"
] | true | 23,936 |
mp-1111708 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[11.252202000000002, 0.0, 0.0], [0.0, 11.252202000000002, 0.0], [0.0, 0.0, 11.252202000000002]], "pbc": [true, true, true], "a": 11.252202000000002, "b": 11.252202000000002, "c": 11.252202000000002, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 1424.664360532813}, "properties": {}, "sites": [{"species": [{"element": "Cs", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [5.626101000000001, 0.0, 0.0], "properties": {}, "label": "Cs"}, {"species": [{"element": "Cs", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [5.626101000000001, 5.626101000000001, 5.626101000000001], "properties": {}, "label": "Cs"}, {"species": [{"element": "Cs", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 5.626101000000001], "properties": {}, "label": "Cs"}, {"species": [{"element": "Cs", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 5.626101000000001, 0.0], "properties": {}, "label": "Cs"}, 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"Rb+",
"Cs+",
"Cl-",
"Ga3+"
] | true | 119,070 |
mp-1518915 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.012302110281433, 0.0, 0.0], [0.025355855812717962, 6.094281304698047, 0.0], [0.05016749551289934, 0.0078081330012382474, 8.51556349797162]], "pbc": [true, true, true], "a": 6.012302110281433, "b": 6.094334052233774, "c": 8.515714851527948, "alpha": 89.94606109630006, "beta": 89.66245906088488, "gamma": 89.76161665853239, "volume": 312.01586980853904}, "properties": {}, "sites": [{"species": [{"element": "Ba", "occu": 1}], "abc": [0.50947501, 0.46855163, 0.74915081], "xyz": [3.1125812252289076, 2.8613349081572617, 6.3794412921118715], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.49052499000000005, 0.53144837, 0.25084919000000006], "xyz": [2.9752442363781424, 3.2407545295420235, 2.1361222058597478], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ce", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.012677927906358981, 3.0471406523490234, 0.0], "properties": {}, "label": "Ce"}, {"species": [{"element": "Ce", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [3.031234802897166, 0.0039040665006191237, 4.25778174898581], "properties": {}, "label": "Ce"}, {"species": [{"element": "Eu", "occu": 1}], "abc": [0.99070111, 0.95933346, 0.74856911], "xyz": [6.018272932666254, 5.8522928974207895, 6.374487788825102], "properties": {}, "label": "Eu"}, {"species": [{"element": "Eu", "occu": 1}], "abc": [0.009298889999999949, 0.04066654000000003, 0.25143088999999996], "xyz": [0.06955252894079603, 0.2497965402784952, 2.1410757091465173], "properties": {}, "label": "Eu"}, {"species": [{"element": "W", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [3.0061510551407165, 0.0, 0.0], "properties": {}, "label": "W"}, {"species": [{"element": "W", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.03776167566280865, 3.0510447188496426, 4.25778174898581], "properties": {}, "label": "W"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.21077238, 0.80097321, 0.04585642999999995], "xyz": [1.2898370885319126, 4.881714112371385, 0.3904933414552903], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.2697029, 0.28254506999999995, 0.4610647], "xyz": [1.6518299481429428, 1.7255091923353767, 3.9262257295232352], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.78922762, 0.19902679, 0.95414357], "xyz": [4.797988373075138, 1.2203753253279004, 8.12507015651633], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7302971, 0.71745493, 0.5389353], "xyz": [4.435995513464108, 4.376580245363908, 4.5893377684483845], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.2925106, 0.26587412, 0.040944749999999974], "xyz": [1.767457659072643, 1.6206313809727475, 0.34866761853357325], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.18973002, 0.78565621, 0.45595205000000005], "xyz": [1.1835091576313372, 4.79157008677151, 3.8826886338053312], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7074894, 0.73412588, 0.95905525], "xyz": [4.320367802534408, 4.481458056726538, 8.166895879438046], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.81026998, 0.21434379000000003, 0.54404795], "xyz": [4.904316303975713, 1.3105193509277753, 4.632874864166288], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.40354278, 0.00633640000000002, 0.764717], "xyz": [2.4647457092937457, 0.04458681610339674, 6.511996171478363], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.06260524, 0.53501997, 0.73637365], "xyz": [0.4269095275651126, 3.2663119042089175, 6.270636574808129], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.59645722, 0.9936636, 0.23528300000000002], "xyz": [3.6230797523133047, 6.057502621595889, 2.0035673264932568], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.93739476, 0.46498003, 0.26362635], "xyz": [5.660915934041938, 2.8357775334903677, 2.2449269231634905], "properties": {}, "label": "O"}]} | false | 2 | triclinic | -8.309252 | -9.165252 | -3.083677 | 0.101081 | false | null | AVAILABLE | null | 0.057 | 4.9934 | 4.9364 | 4.941565 | false | false | None | null | null | true | FM | 17.927946 | 0.057458 | 8.963973 | 6 | 5 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
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"O2-",
"Ce4+",
"Ba2+",
"Eu2+"
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mp-570184 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.8876276810961805, 0.0, 0.0], [-2.9438138405480903, 5.098835139853757, 0.0], [0.0, 0.0, 9.89852296]], "pbc": [true, true, true], "a": 5.8876276810961805, "b": 5.8876276810961805, "c": 9.89852296, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 297.15408401223317}, "properties": {}, "sites": [{"species": [{"element": "Th", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 4.94926148], "properties": {}, "label": "Th"}, {"species": [{"element": "Th", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.75], "xyz": [2.9438138405480903, 1.6996117132845856, 7.423892219999999], "properties": {}, "label": "Th"}, {"species": [{"element": "Th", "occu": 1}], "abc": [0.33333333333333337, 0.6666666666666667, 0.25], "xyz": [0.0, 3.399223426569172, 2.47463074], "properties": {}, "label": "Th"}, {"species": [{"element": "Th", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Th"}, {"species": [{"element": "Pd", "occu": 1}], "abc": [0.17430352000000005, 0.82569648, 0.75], "xyz": [-1.4044624966513373, 4.210090227077555, 7.423892219999999], "properties": {}, "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1}], "abc": [0.6513929599999999, 0.82569648, 0.75], "xyz": [1.4044624966513375, 4.210090227077555, 7.423892219999999], "properties": {}, "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [-1.4719069202740451, 2.5494175699268786, 0.0], "properties": {}, "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [1.4719069202740451, 2.5494175699268786, 0.0], "properties": {}, "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1}], "abc": [0.82569648, 0.6513929599999999, 0.25], "xyz": [2.9438138405480903, 3.3213453143013525, 2.47463074], "properties": {}, "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1}], "abc": [0.3486070400000001, 0.17430352000000005, 0.25], "xyz": [1.5393513438967528, 0.8887449127762024, 2.47463074], "properties": {}, "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1}], "abc": [0.17430352000000005, 0.3486070400000001, 0.75], "xyz": [0.0, 1.7774898255524048, 7.423892219999999], "properties": {}, "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [1.4719069202740451, 2.5494175699268786, 4.94926148], "properties": {}, "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [2.9438138405480903, 0.0, 4.94926148], "properties": {}, "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1}], "abc": [0.82569648, 0.17430352000000005, 0.25], "xyz": [4.348276337199428, 0.8887449127762024, 2.47463074], "properties": {}, "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [2.9438138405480903, 0.0, 0.0], "properties": {}, "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [-1.4719069202740451, 2.5494175699268786, 4.94926148], "properties": {}, "label": "Pd"}]} | false | 194 | hexagonal | -36.537766 | -36.537766 | -0.94861 | 0 | true | -0.463099 | null | AVAILABLE | 0 | null | null | 6.940131 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [] | false | 11,715 |
mp-1216881 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.012314106963413, 0.0, 0.0], [0.0, 12.518490720059942, 0.0], [-2.415441231187275, 0.0, 6.207641453953092]], "pbc": [true, true, true], "a": 5.012314106963413, "b": 12.518490720059942, "c": 6.661018597944038, "alpha": 90.0, "beta": 111.26139585294337, "gamma": 90.0, "volume": 389.50844264403986}, "properties": {}, "sites": [{"species": [{"element": "U", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "U"}, {"species": [{"element": "U", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.5061570534817066, 6.259245360029971, 0.0], "properties": {}, "label": "U"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.4022492850000001, 0.887698295, 0.7854733], "xyz": [0.11893517090471506, 11.112642868170532, 4.875936618053333], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.09775071499999988, 0.612301705, 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mp-18538 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.118711, 0.0, 0.0], [-0.12328899999999965, 7.359176000000001, 0.0], [-3.2565480000000004, -3.0567089999999992, 5.9302529999999996]], "pbc": [true, true, true], "a": 7.118711, "b": 7.360208663923667, "c": 7.424047105925042, "alpha": 113.84885762972984, "beta": 116.01768937354463, "gamma": 90.95979204760573, "volume": 310.6731876781934}, "properties": {}, "sites": [{"species": [{"element": "Tb", "occu": 1}], "abc": [0.18027100000000004, 0.285504, 0.454505], "xyz": [-0.23201970071499978, 0.7117846606590006, 2.6953296397649997], "properties": {}, "label": "Tb"}, {"species": [{"element": "Tb", "occu": 1}], "abc": [0.8197289999999999, 0.714496, 0.5454950000000001], "xyz": [3.9708937007149996, 3.590682339341001, 3.2349233602350003], "properties": {}, "label": "Tb"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.7290300000000001, 0.31721, 0.937453], "xyz": [2.0977846843960006, 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"Cu+",
"O2-",
"W6+",
"Tb3+"
] | false | 115,645 |
mp-1030245 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[17.08445963962335, 0.0, 0.0], [-8.542229819811675, 14.795576057843757, 0.0], [0.0, 0.0, 9.3911183]], "pbc": [true, true, true], "a": 17.08445963962335, "b": 17.08445963962335, "c": 9.3911183, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 2373.834500265043}, "properties": {}, "sites": [{"species": [{"element": "Ca", "occu": 1}], "abc": [0.0, 0.0, 0.75058447], "xyz": [0.0, 0.0, 7.048827551912801], "properties": {}, "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.0, 0.0, 0.25058446999999995], "xyz": [0.0, 0.0, 2.3532684019128007], "properties": {}, "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.81202201], "xyz": [8.542229819811674, 4.931858685947919, 7.625794758113783], "properties": {}, "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.3333333333333333, 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true | FM | 20 | 0.065375 | 20 | 8 | 16 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Nb5+",
"O2-",
"Co3+",
"Co2+",
"Mn3+",
"Mn2+",
"Li+"
] | true | 148,705 |
mp-1028201 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[10.39981638, 0.0, 0.0], [0.0, 6.24072151640326, 0.0], [0.0, 0.0, 11.287110359036436]], "pbc": [true, true, true], "a": 10.39981638, "b": 6.24072151640326, "c": 11.287110359036436, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 732.5600756068262}, "properties": {}, "sites": [{"species": [{"element": "Ca", "occu": 1}], "abc": [0.5, 0.5, 0.6719168600000001], "xyz": [5.19990819, 3.12036075820163, 7.583999750917235], "properties": {}, "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.5, 0.0, 0.17191686000000006], "xyz": [5.19990819, 0.0, 1.9404445713990175], "properties": {}, "label": "Ca"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.5, 0.6664783550000001], "xyz": [0.0, 3.12036075820163, 7.522614744794065], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.0, 0.6693578950000001], "xyz": [0.0, 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mp-862874 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.14895358, 0.0, 0.0], [0.0, 7.14895358, 0.0], [0.0, 0.0, 7.14895358]], "pbc": [true, true, true], "a": 7.14895358, "b": 7.14895358, "c": 7.14895358, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 365.36541166714295}, "properties": {}, "sites": [{"species": [{"element": "Pm", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Pm"}, {"species": [{"element": "Pm", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 3.57447679, 3.57447679], "properties": {}, "label": "Pm"}, {"species": [{"element": "Pm", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [3.57447679, 0.0, 3.57447679], "properties": {}, "label": "Pm"}, {"species": [{"element": "Pm", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [3.57447679, 3.57447679, 0.0], "properties": {}, "label": "Pm"}, {"species": [{"element": "Ag", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 3.57447679, 0.0], "properties": {}, "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 3.57447679], "properties": {}, "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [3.57447679, 3.57447679, 3.57447679], "properties": {}, "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [3.57447679, 0.0, 0.0], "properties": {}, "label": "Ag"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.75, 0.75, 0.25], "xyz": [5.3617151849999996, 5.3617151849999996, 1.787238395], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.25, 0.75, 0.25], "xyz": [1.787238395, 5.3617151849999996, 1.787238395], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.75, 0.25, 0.75], "xyz": [5.3617151849999996, 1.787238395, 5.3617151849999996], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.25, 0.25, 0.75], "xyz": [1.787238395, 1.787238395, 5.3617151849999996], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.25, 0.75, 0.75], "xyz": [1.787238395, 5.3617151849999996, 5.3617151849999996], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [5.3617151849999996, 5.3617151849999996, 5.3617151849999996], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [1.787238395, 1.787238395, 1.787238395], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.75, 0.25, 0.25], "xyz": [5.3617151849999996, 1.787238395, 1.787238395], "properties": {}, "label": "Hg"}]} | false | 225 | cubic | -37.829896 | -37.829896 | -0.42187 | 0 | true | -0.06444 | null | AVAILABLE | 0 | null | null | 3.356537 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0.000001 | 0 | 0.000001 | 0 | 0 | null | AVAILABLE | AVAILABLE | 1.358 | 0.376 | null | null | null | null | null | [] | true | 63,404 |
mp-936302 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.116440318262688, 0.0, 0.0], [-2.1138840843183093, 4.659324960929613, 0.0], [-1.8770009791856488, -2.086832359855509, 22.187715]], "pbc": [true, true, true], "a": 5.116440318262688, "b": 5.116426, "c": 22.36454110629657, "alpha": 92.88310095568464, "beta": 94.8143572247295, "gamma": 114.40326898146735, "volume": 528.9364454518471}, "properties": {}, "sites": [{"species": [{"element": "B", "occu": 1}], "abc": [0.32896400000000003, 0.009438999999999975, 0.998469], "xyz": [-0.21095556970142892, -2.039658051206356, 22.153745608335], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.9982320000000001, 0.8072520000000001, 0.06566300000000003], "xyz": [3.277707781649609, 3.62422172011516, 1.4569119300450006], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.996011, 0.6764749999999999, 0.998619], "xyz": 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"O2-",
"Y3+",
"Ti4+",
"Si4+",
"S6+"
] | true | 155,238 |
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-7.797671 | -8.268757 | -2.91285 | 0.009517 | false | null | AVAILABLE | null | 1.935 | 2.4029 | 0.4679 | 0.713192 | true | false | None | null | null | false | NM | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"O2-",
"Nb5+",
"Mg2+",
"Si4+",
"P5+",
"Na+"
] | true | 152,106 |
mp-2219632 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.10674358, 0.0, 0.0], [0.0, 5.64890424083643, 0.0], [0.0, 0.0, 9.896095763166553]], "pbc": [true, true, true], "a": 6.10674358, "b": 5.64890424083643, "c": 9.896095763166553, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 341.3797739435513}, "properties": {}, "sites": [{"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.5, 0.34960098000000006], "xyz": [3.05337179, 2.824452120418215, 3.4596847769768755], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.0, 0.8496009800000001], "xyz": [3.05337179, 0.0, 8.407732658560152], "properties": {}, "label": "Mg"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.5, 0.5, 0.08663612000000011], "xyz": [3.05337179, 2.824452120418215, 0.8573593400691901], "properties": {}, "label": "V"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.0, 0.0, 0.38007817], "xyz": [0.0, 0.0, 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"Mg2+",
"Co2+",
"V5+",
"O2-"
] | true | 122,047 |
mp-1210945 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.980773, 0.0, 0.0], [0.0, 6.627419, 0.0], [-7.911092000000001, 0.0, 11.607089999999998]], "pbc": [true, true, true], "a": 7.980773, "b": 6.627419, "c": 14.046704770178803, "alpha": 90.0, "beta": 124.27732937497237, "gamma": 90.0, "volume": 613.9213524923886}, "properties": {}, "sites": [{"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.702304, 0.25], "xyz": [2.0126134999999996, 4.6544628733760005, 2.9017724999999994], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.29769599999999996, 0.75], "xyz": [-1.9429325000000008, 1.9729561266239997, 8.705317499999998], "properties": {}, "label": "Mg"}, {"species": [{"element": "U", "occu": 1}], "abc": [0.0, 0.295287, 0.75], "xyz": [-5.933319000000001, 1.956990674253, 8.705317499999998], "properties": {}, "label": "U"}, {"species": [{"element": "U", "occu": 1}], "abc": [0.0, 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1.8038 | 3.1444 | 1.3406 | 1.340746 | true | false | None | null | null | false | NM | 0.000916 | 0.000001 | 0.000458 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Mg2+",
"Mo6+",
"U6+",
"O2-"
] | true | 98,282 |
mp-685613 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.846143, 0.0, 0.0], [0.0, 9.789546, 0.0], [0.0, 0.0, 6.883524]], "pbc": [true, true, true], "a": 7.846143, "b": 9.789546, "c": 6.883524, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 528.7247024756582}, "properties": {}, "sites": [{"species": [{"element": "Ba", "occu": 1}], "abc": [0.23963499999999988, 0.558844, 0.994981], "xyz": [1.8802104778049988, 5.470829044824, 6.848975593044001], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.2603650000000001, 0.441156, 0.4949810000000001], "xyz": [2.0428610221950008, 4.318716955176, 3.407213593044001], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.7396349999999998, 0.558844, 0.505019], "xyz": [5.803281977804998, 5.470829044824, 3.4763104069560002], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.7603650000000002, 0.441156, 0.005018999999999996], "xyz": [5.9659325221950015, 4.318716955176, 0.03454840695599997], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.7603650000000002, 0.05884400000000012, 0.005018999999999996], "xyz": [5.9659325221950015, 0.5760560448240012, 0.03454840695599997], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.7396349999999998, 0.941156, 0.505019], "xyz": [5.803281977804998, 9.213489955176, 3.4763104069560002], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.2603650000000001, 0.05884400000000012, 0.4949810000000001], "xyz": [2.0428610221950008, 0.5760560448240012, 3.407213593044001], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.23963499999999988, 0.941156, 0.994981], "xyz": [1.8802104778049988, 9.213489955176, 6.848975593044001], "properties": {}, "label": "Ba"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.9114449999999997, 0.75, 0.84235], "xyz": [7.151327806634997, 7.342159499999999, 5.798336441400001], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.4114449999999996, 0.75, 0.65765], "xyz": [3.228256306634997, 7.342159499999999, 4.5269495586], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.5885550000000003, 0.25, 0.34235000000000015], "xyz": [4.617886693365002, 2.4473865, 2.356574441400001], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.08855500000000027, 0.25, 0.15764999999999996], "xyz": [0.6948151933650021, 2.4473865, 1.0851875585999997], "properties": {}, "label": "P"}, {"species": [{"element": "Pd", "occu": 1}], "abc": [0.9541499999999998, 0.75, 0.195172], "xyz": [7.486397343449998, 7.342159499999999, 1.3434711461280002], "properties": {}, "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1}], "abc": [0.45414999999999983, 0.75, 0.304828], "xyz": [3.5633258434499986, 7.342159499999999, 2.098290853872], "properties": {}, "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1}], "abc": [0.3947179999999998, 0.25, 0.06238], "xyz": [3.0970138726739984, 2.4473865, 0.42939422712], "properties": {}, "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1}], "abc": [0.5458500000000002, 0.25, 0.695172], "xyz": [4.282817156550001, 2.4473865, 4.785233146128], "properties": {}, "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1}], "abc": [0.8947179999999998, 0.25, 0.43762], "xyz": [7.020085372673998, 2.4473865, 3.0123677728800002], "properties": {}, "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1}], "abc": [0.04585000000000017, 0.25, 0.804828], "xyz": [0.3597456565500013, 2.4473865, 5.540052853872], "properties": {}, "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1}], "abc": [0.10528200000000021, 0.75, 0.56238], "xyz": [0.8260576273260016, 7.342159499999999, 3.87115622712], "properties": {}, "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1}], "abc": [0.6052820000000002, 0.75, 0.93762], "xyz": [4.749129127326001, 7.342159499999999, 6.454129772880001], "properties": {}, "label": "Pd"}]} | false | 62 | orthorhombic | -4.616694 | -4.616694 | -0.694057 | 0.096089 | false | null | AVAILABLE | null | 0 | null | null | 3.912486 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0.006769 | 0.000013 | 0.001692 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [] | true | 83,564 |
mp-757840 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.655687216146605, 0.0, 0.0], [-0.006647088492580554, 10.11830479480443, 0.0], [-0.0061104187993000336, -5.003155624480786, 8.854685575512729]], "pbc": [true, true, true], "a": 8.655687216146605, "b": 10.11830697816328, "c": 10.17040118093602, "alpha": 119.46767626739812, "beta": 90.03442354171592, "gamma": 90.0376397103676, "volume": 775.5011677675119}, "properties": {}, "sites": [{"species": [{"element": "Ba", "occu": 1}], "abc": [0.2478897, 0.31892131000000007, 0.99191158], "xyz": [2.1374748139690016, -1.735744980326312, 8.78306515961004], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.00236024, 0.64154283, 0.00989799], "xyz": [0.016104626368076014, 6.441804708521849, 0.08764358927956924], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.50413735, 0.6611496500000001, 0.00627033], "xyz": 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false | 1 | triclinic | -21.52685 | -6.476504 | -2.072774 | 0 | true | -0.064769 | null | null | 1.5953 | 4.9073 | 3.312 | 3.32878 | false | false | None | AVAILABLE | AVAILABLE | false | NM | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
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"Pt3.33333333+"
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3.25596014522], "properties": {}, "label": "O"}]} | false | 15 | monoclinic | -7.728239 | -8.153524 | -3.174709 | 0.015215 | false | null | AVAILABLE | null | 3.5136 | 4.3578 | 0.8442 | 4.357842 | false | false | None | null | null | false | NM | 0.000085 | 0 | 0.000042 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Na+",
"O2-",
"Ti4+",
"Si4+"
] | false | 103,811 |
mp-1111671 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.397454, 0.0, 0.0], [0.0, 8.397454, 0.0], [0.0, 0.0, 8.397454]], "pbc": [true, true, true], "a": 8.397454, "b": 8.397454, "c": 8.397454, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 592.1652260528197}, "properties": {}, "sites": [{"species": [{"element": "K", "occu": 1}], "abc": [0.25, 0.25, 0.75], "xyz": [2.0993635, 2.0993635, 6.2980905], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.25, 0.75, 0.75], "xyz": [2.0993635, 6.2980905, 6.2980905], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.25, 0.75, 0.25], "xyz": [2.0993635, 6.2980905, 2.0993635], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [2.0993635, 2.0993635, 2.0993635], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.75, 0.25, 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"F-",
"Li+",
"In3+",
"K+"
] | true | 120,349 |
mp-31466 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.161463969999998, 0.0, 0.0], [0.0, 9.37800973, 0.0], [0.0, 0.0, 11.903375080000002]], "pbc": [true, true, true], "a": 8.161463969999998, "b": 9.37800973, "c": 11.903375080000002, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 911.0639562551065}, "properties": {}, "sites": [{"species": [{"element": "Er", "occu": 1}], "abc": [0.35458369, 0.75, 0.21559281000000008], "xyz": [2.8939220102846486, 7.0335072975, 2.5662820819811762], "properties": {}, "label": "Er"}, {"species": [{"element": "Er", "occu": 1}], "abc": [0.85458369, 0.75, 0.2844071899999999], "xyz": [6.974653995284648, 7.0335072975, 3.3854054580188246], "properties": {}, "label": "Er"}, {"species": [{"element": "Er", "occu": 1}], "abc": [0.64541631, 0.25, 0.7844071899999999], "xyz": [5.267541959715349, 2.3445024325, 9.337092998018825], "properties": {}, "label": "Er"}, {"species": [{"element": "Er", "occu": 1}], 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None | AVAILABLE | AVAILABLE | false | NM | 0.00032 | 0 | 0.00008 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [] | false | 19,167 |
mp-19232 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.632489300210167, 0.0, 0.0], [0.0, 5.868191900068962, 0.0], [0.0, 0.0, 10.328288080245377]], "pbc": [true, true, true], "a": 7.632489300210167, "b": 5.868191900068962, "c": 10.328288080245377, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 462.59278478883516}, "properties": {}, "sites": [{"species": [{"element": "K", "occu": 1}], "abc": [0.16323903500000014, 0.75, 0.917845485], "xyz": [1.245920188014134, 4.401143925051722, 9.479772582232536], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.8367609649999999, 0.25, 0.08215451500000004], "xyz": [6.386569112196033, 1.4670479750172405, 0.8485154980128404], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.6632390350000001, 0.75, 0.582154515], "xyz": [5.062164838119218, 4.401143925051722, 6.012659538135529], "properties": {}, "label": "K"}, {"species": 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"Cr6+"
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mp-1202623 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.92152, 0.0, 0.0], [0.0, 28.73282, 0.0], [0.0, 0.0, 7.744413]], "pbc": [true, true, true], "a": 3.92152, "b": 28.73282, "c": 7.744413, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 872.612021573464}, "properties": {}, "sites": [{"species": [{"element": "Ba", "occu": 1}], "abc": [0.5, 0.765018, 0.75], "xyz": [1.96076, 21.98112449076, 5.808309749999999], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.0, 0.734982, 0.25], "xyz": [0.0, 21.11810550924, 1.93610325], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.0, 0.265018, 0.75], "xyz": [0.0, 7.614714490759999, 5.808309749999999], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.5, 0.23498200000000002, 0.25], "xyz": [1.96076, 6.751695509240001, 1.93610325], "properties": {}, "label": "Ba"}, {"species": 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false | NM | 0.002391 | 0.000005 | 0.001195 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Ti4+",
"O2-",
"La3+",
"Ba2+"
] | false | 127,675 |
mp-756839 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[10.639706, 0.0, 0.0], [0.0, 5.952978, 0.0], [-3.2683000000000004, 0.0, 4.938617999999999]], "pbc": [true, true, true], "a": 10.639706, "b": 5.952978, "c": 5.922139194575217, "alpha": 90.0, "beta": 123.49596657384298, "gamma": 90.0, "volume": 312.801869550473}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.75, 0.25, 0.5], "xyz": [6.3456295, 1.4882445, 2.4693089999999995], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [-1.6341500000000002, 0.0, 2.4693089999999995], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.75, 0.75, 0.5], "xyz": [6.3456295, 4.4647334999999995, 2.4693089999999995], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25, 0.75, 0.5], "xyz": [1.0257764999999999, 4.4647334999999995, 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5 | 4 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Mn2+",
"O2-",
"Li+",
"Cr2+",
"Cr3+"
] | true | 100,059 |