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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+"
] | true | 22,279 |
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": {}, "label": "Zn"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.5, 0.36750200000000005, 0.576606], "xyz": [1.604104, 3.9248904898320007, 6.349240461611999], "properties": {}, "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.0, 0.13249799999999995, 0.42339400000000005], "xyz": [0.0, 1.4150675101679995, 4.662161538388001], "properties": {}, "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.5, 0.36750200000000005, 0.923394], "xyz": [1.604104, 3.9248904898320007, 10.167862538388], "properties": {}, "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.0, 0.13249799999999995, 0.07660599999999995], "xyz": [0.0, 1.4150675101679995, 0.8435394616119996], "properties": {}, "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.0, 0.867502, 0.576606], "xyz": [0.0, 9.264848489832, 6.349240461611999], "properties": {}, "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.5, 0.632498, 0.42339400000000005], "xyz": [1.604104, 6.755025510168, 4.662161538388001], "properties": {}, "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.0, 0.867502, 0.923394], "xyz": [0.0, 9.264848489832, 10.167862538388], "properties": {}, "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.5, 0.632498, 0.07660599999999995], "xyz": [1.604104, 6.755025510168, 0.8435394616119996], "properties": {}, "label": "Sn"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.22790300000000002, 0.884943], "xyz": [0.0, 2.4339848961480004, 9.744463120086001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.272097, 0.11505699999999996], "xyz": [1.604104, 2.905973103852, 1.2669388799139996], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.272097, 0.38494300000000004], "xyz": [1.604104, 2.905973103852, 4.238762120086], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": 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1.2669388799139996], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.772097, 0.38494300000000004], "xyz": [0.0, 8.245931103852001, 4.238762120086], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.727903, 0.615057], "xyz": [1.604104, 7.773942896148, 6.772639879914], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.98079, 0.75], "xyz": [0.0, 10.47475481364, 8.2585515], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.51921, 0.25], "xyz": [1.604104, 5.54511918636, 2.7528505], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 5.339958, 5.505701], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 5.339958, 0.0], "properties": {}, "label": "O"}]} | false | 63 | orthorhombic | -5.24666 | -13.038529 | -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 |
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