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0.23
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112
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216
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mp-2892 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[10.66522781, 0.0, 0.0], [0.0, 3.61864619, 0.0], [0.0, 0.0, 12.52631118]], "pbc": [true, true, true], "a": 10.66522781, "b": 3.61864619, "c": 12.52631118, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 483.43652017041876}, "properties": {}, "sites": [{"species": [{"element": "Ba", "occu": 1}], "abc": [0.24881304999999987, 0.75, 0.35230202999999993], "xyz": [2.653647860350919, 2.7139846425000003, 4.413044857125695], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.7511869500000001, 0.25, 0.6476979700000001], "xyz": [8.01157994964908, 0.9046615475, 8.113266322874306], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.7488130499999999, 0.75, 0.14769797000000007], "xyz": [7.9862617653509185, 2.7139846425000003, 1.8501107328743056], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", 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0.75, 0.9234333399999999], "xyz": [0.7526146240001642, 2.7139846425000003, 11.56721337082674], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.4294328599999999, 0.25, 0.4234333399999999], "xyz": [4.579999280999836, 0.9046615475, 5.3040577808267395], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5705671400000001, 0.75, 0.5765666600000001], "xyz": [6.0852285290001635, 2.7139846425000003, 7.222253399173261], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.015280849999999901, 0.25, 0.71746117], "xyz": [0.16297374638043743, 0.9046615475, 8.98714187498688], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9847191500000001, 0.75, 0.28253883], "xyz": [10.502254063619562, 2.7139846425000003, 3.53916930501312], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5152808499999999, 0.25, 0.78253883], "xyz": 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true | false | None | AVAILABLE | AVAILABLE | false | NM | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Ba2+",
"O2-",
"Nd3+"
] | false | 17,556 |
mp-1228512 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.590769, 0.0, 0.0], [0.009028999999999952, 8.534854000000001, 0.0], [0.21176200000000037, 0.10181599999999957, 13.009172999999999]], "pbc": [true, true, true], "a": 5.590769, "b": 8.534858775876554, "c": 13.011294777478103, "alpha": 89.55065814826129, "beta": 89.0674560238322, "gamma": 89.93938696546694, "volume": 620.7508656266117}, "properties": {}, "sites": [{"species": [{"element": "Ba", "occu": 1}], "abc": [0.21969499999999997, 0.356619, 0.21758900000000012], "xyz": [1.277560990224, 3.0658451402500004, 2.830652943897001], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.28063499999999997, 0.857083, 0.28188600000000014], "xyz": [1.636396803854, 7.343778775858001, 3.6671037402780016], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.779912, 0.644408, 0.7818980000000002], "xyz": 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"abc": [0.566188, 0.12463999999999997, 0.2312560000000001], "xyz": [3.215522926204, 1.087329763456, 3.008449311288001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.06241300000000005, 0.371669, 0.730697], "xyz": [0.5070263231120006, 3.246537297078, 9.505763683581], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.810931, 0.410748, 0.09681900000000006], "xyz": [4.557939124708999, 3.5155319340960003, 1.2595351206870007], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3186899999999999, 0.08865899999999993, 0.598143], "xyz": [1.9091866326869997, 0.8175921484739992, 7.781345765738999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.190527, 0.587858, 0.9023800000000002], "xyz": [1.2615900087050003, 5.109158924812, 11.739217531740001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.689864, 0.912817, 0.4026900000000002], "xyz": [3.950386529889, 7.831760108758001, 5.238663875370002], "properties": {}, "label": "O"}]} | false | 1 | triclinic | -7.189764 | -7.832037 | -2.710746 | 0 | true | -0.007428 | null | null | 4.0495 | 5.9359 | 1.8864 | 1.886413 | false | false | None | null | null | true | FM | 15.999999 | 0.025775 | 15.999999 | 4 | 4 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"O2-",
"Ba2+",
"Pb2+",
"P5+",
"Fe2+"
] | true | 1,833 |
mp-1176894 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.064237, 0.0, 0.0], [0.0, 19.537579, 0.0], [-0.6850320000000006, 0.0, 8.416028]], "pbc": [true, true, true], "a": 5.064237, "b": 19.537579, "c": 8.44386144709919, "alpha": 90.0, "beta": 94.65339531168006, "gamma": 90.0, "volume": 832.706473172122}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.76335, 0.75, 0.9083689999999999], "xyz": [3.2435234811419997, 14.65318425, 7.644858938332], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.24474599999999996, 0.34110000000000007, 0.7381909999999999], "xyz": [0.7337672916899994, 6.664268196900002, 6.212636125348], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.24772199999999997, 0.6728710000000001, 0.736463], "xyz": [0.7500221962979994, 13.146270319309004, 6.198093228964001], "properties": {}, "label": "Li"}, {"species": 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"C4+",
"Mn2+",
"Mn3+",
"P5+",
"O2-"
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mp-864670 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.31328492, 0.0, 0.0], [0.0, 6.31328492, 0.0], [0.0, 0.0, 6.31328492]], "pbc": [true, true, true], "a": 6.31328492, "b": 6.31328492, "c": 6.31328492, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 251.63217341302234}, "properties": {}, "sites": [{"species": [{"element": "Ta", "occu": 1}], "abc": [0.75, 0.75, 0.25], "xyz": [4.73496369, 4.73496369, 1.57832123], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.25, 0.75, 0.25], "xyz": [1.57832123, 4.73496369, 1.57832123], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.75, 0.25, 0.75], "xyz": [4.73496369, 1.57832123, 4.73496369], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.25, 0.25, 0.75], "xyz": [1.57832123, 1.57832123, 4.73496369], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.25, 0.75, 0.75], "xyz": [1.57832123, 4.73496369, 4.73496369], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [4.73496369, 4.73496369, 4.73496369], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [1.57832123, 1.57832123, 1.57832123], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.75, 0.25, 0.25], "xyz": [4.73496369, 1.57832123, 1.57832123], "properties": {}, "label": "Ta"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "V"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 3.15664246, 3.15664246], "properties": {}, "label": "V"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [3.15664246, 0.0, 3.15664246], "properties": {}, "label": "V"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [3.15664246, 3.15664246, 0.0], "properties": {}, "label": "V"}, {"species": [{"element": "Os", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 3.15664246, 0.0], "properties": {}, "label": "Os"}, {"species": [{"element": "Os", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 3.15664246], "properties": {}, "label": "Os"}, {"species": [{"element": "Os", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [3.15664246, 3.15664246, 3.15664246], "properties": {}, "label": "Os"}, {"species": [{"element": "Os", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [3.15664246, 0.0, 0.0], "properties": {}, "label": "Os"}]} | false | 225 | cubic | -41.449367 | -41.449367 | -0.38475 | 0 | true | -0.043018 | null | AVAILABLE | 0 | null | null | 6.513203 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0.004935 | 0.000078 | 0.004935 | 0 | 0 | null | AVAILABLE | AVAILABLE | 0.116 | 0.329 | null | null | null | null | null | [] | true | 22,563 |
mp-1223885 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.22049101, 0.0, 0.0], [0.0, 4.43338164, 0.0], [0.0, 0.0, 23.96867322]], "pbc": [true, true, true], "a": 6.22049101, "b": 4.43338164, "c": 23.96867322, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 661.0035312457968}, "properties": {}, "sites": [{"species": [{"element": "K", "occu": 1}], "abc": [0.5, 0.5, 0.9962693999999999], "xyz": [3.110245505, 2.21669082, 23.879255687685465], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.5, 0.0, 0.49626939999999986], "xyz": [3.110245505, 0.0, 11.894919077685465], "properties": {}, "label": "K"}, {"species": [{"element": "Th", "occu": 1}], "abc": [0.5, 0.0, 0.6782209399999999], "xyz": [3.110245505, 0.0, 16.256056081821225], "properties": {}, "label": "Th"}, {"species": [{"element": "Th", "occu": 1}], "abc": [0.0, 0.5, 0.8211899799999999], "xyz": [0.0, 2.21669082, 19.682834282158332], "properties": {}, "label": "Th"}, {"species": [{"element": "Th", "occu": 1}], "abc": [0.5, 0.5, 0.17822093999999988], "xyz": [3.110245505, 2.21669082, 4.271719471821224], "properties": {}, "label": "Th"}, {"species": [{"element": "Th", "occu": 1}], "abc": [0.0, 0.0, 0.32118997999999976], "xyz": [0.0, 0.0, 7.69849767215833], "properties": {}, "label": "Th"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.5, 0.5, 0.7746933799999999], "xyz": [3.110245505, 2.21669082, 18.56837247091728], "properties": {}, "label": "Te"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.0, 0.0, 0.7256342499999999], "xyz": [0.0, 0.0, 17.392490215489783], "properties": {}, "label": "Te"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.25352809999999987, 0.5, 0.6035589499999999], "xyz": [1.5770692668323802, 2.21669082, 14.466507241556316], "properties": {}, "label": "Te"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.24115475999999994, 0.0, 0.8962865699999999], "xyz": [1.5001010165987072, 0.0, 21.48279990780465], "properties": {}, "label": "Te"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.7464719000000002, 0.5, 0.6035589499999999], "xyz": [4.64342174316762, 2.21669082, 14.466507241556316], "properties": {}, "label": "Te"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.7588452400000001, 0.0, 0.8962865699999999], "xyz": [4.720389993401293, 0.0, 21.48279990780465], "properties": {}, "label": "Te"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.5, 0.0, 0.27469338], "xyz": [3.110245505, 0.0, 6.584035860917283], "properties": {}, "label": "Te"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.0, 0.5, 0.22563424999999993], "xyz": [0.0, 2.21669082, 5.408153605489783], "properties": {}, "label": "Te"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.25352809999999987, 0.0, 0.10355895000000004], "xyz": [1.5770692668323802, 0.0, 2.4821706315563197], "properties": {}, "label": "Te"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.24115475999999994, 0.5, 0.39628657], "xyz": [1.5001010165987072, 2.21669082, 9.498463297804655], "properties": {}, "label": "Te"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.7464719000000002, 0.0, 0.10355895000000004], "xyz": [4.64342174316762, 0.0, 2.4821706315563197], "properties": {}, "label": "Te"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.7588452400000001, 0.5, 0.39628657], "xyz": [4.720389993401293, 2.21669082, 9.498463297804655], "properties": {}, "label": "Te"}]} | false | 38 | orthorhombic | -35.225004 | -35.225004 | -1.283656 | 0 | true | -0.077699 | null | null | 0 | 4.8373 | 4.8624 | 4.854674 | false | true | None | null | AVAILABLE | false | NM | 0.078626 | 0.000238 | 0.078626 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Te-",
"Te2-",
"Th3+",
"K+",
"Th4+"
] | true | 23,487 |
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null | [
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"O2-",
"Cr4+",
"Ba2+",
"Ca2+",
"Ce4+"
] | true | 8,103 |
mp-28378 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.103559603415159, 0.0, 0.0], [0.0, 7.656626270060076, 0.0], [0.0, 0.0, 16.840239701349613]], "pbc": [true, true, true], "a": 5.103559603415159, "b": 7.656626270060076, "c": 16.840239701349613, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 658.0500238322583}, "properties": {}, "sites": [{"species": [{"element": "Hf", "occu": 1}], "abc": [0.5, 0.262502145, 0.5961266600000001], "xyz": [2.5517798017075797, 2.009880819354119, 10.038915846764946], "properties": {}, "label": "Hf"}, {"species": [{"element": "Hf", "occu": 1}], "abc": [0.0, 0.23749785499999998, 0.9038733399999999], "xyz": [0.0, 1.8184323156759186, 15.221443705259475], "properties": {}, "label": "Hf"}, {"species": [{"element": "Hf", "occu": 1}], "abc": [0.0, 0.762502145, 0.9038733399999999], "xyz": [0.0, 5.838193954384157, 15.221443705259475], "properties": {}, "label": "Hf"}, {"species": [{"element": "Hf", 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| false | true | None | AVAILABLE | AVAILABLE | false | NM | 0.000131 | 0 | 0.000022 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Hf4+",
"Fe4+",
"Si4-"
] | false | 12,931 |
mp-1245343 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.061791692888334, 0.0, 0.0], [0.0, 8.858037000000001, 0.0], [-2.5395526607081256, 0.0, 17.090899019614245]], "pbc": [true, true, true], "a": 6.061791692888334, "b": 8.858037000000001, "c": 17.278546148769603, "alpha": 90.0, "beta": 98.45179237411057, "gamma": 90.0, "volume": 917.705651866643}, "properties": {}, "sites": [{"species": [{"element": "Mn", "occu": 1}], "abc": [0.541509, 0.19301100000000004, 0.755406], "xyz": [1.3641214406093867, 1.7096985794070005, 12.910567664810719], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.458491, 0.693011, 0.744594], "xyz": [0.8883412612167587, 6.138717079407002, 12.725780864610648], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.458491, 0.806989, 0.24459399999999998], "xyz": [2.1581175915708215, 7.148338420593, 4.180331354803526], "properties": {}, 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"Mn3+",
"N3-",
"Ru3+",
"Ru2+"
] | true | 20,777 |
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null | null | null | null | null | [] | false | 16,713 |
mp-1022141 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.547243, 0.0, 0.0], [0.0, 6.77005, 0.0], [0.0, 0.0, 9.475711]], "pbc": [true, true, true], "a": 4.547243, "b": 6.77005, "c": 9.475711, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 291.710355103039}, "properties": {}, "sites": [{"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.28347100000000003, 0.13682499999999997], "xyz": [0.0, 1.9191128435500002, 1.2965141575749999], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.716529, 0.13682499999999997], "xyz": [0.0, 4.85093715645, 1.2965141575749999], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.5, 0.883297], "xyz": [0.0, 3.385025, 8.369867099167001], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.220677, 0.8612], "xyz": [2.2736215, 1.4939943238500002, 8.1604823132], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.779323, 0.8612], "xyz": [2.2736215, 5.27605567615, 8.1604823132], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.5, 0.620135], "xyz": [2.2736215, 3.385025, 5.876220040985], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.783471, 0.636825], "xyz": [0.0, 5.30413784355, 6.034369657575], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.21652899999999997, 0.636825], "xyz": [0.0, 1.46591215645, 6.034369657575], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.0, 0.383297], "xyz": [0.0, 0.0, 3.6320115991670003], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.720677, 0.36119999999999997], "xyz": [2.2736215, 4.879019323850001, 3.4226268132], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.279323, 0.36119999999999997], "xyz": [2.2736215, 1.89103067615, 3.4226268132], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.0, 0.12013499999999988], "xyz": [2.2736215, 0.0, 1.138364540984999], "properties": {}, "label": "Mg"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.5, 0.5, 0.09196599999999999], "xyz": [2.2736215, 3.385025, 0.871443237826], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.5, 0.0, 0.591966], "xyz": [2.2736215, 0.0, 5.609298737826], "properties": {}, "label": "Co"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.0, 0.5, 0.408551], "xyz": [0.0, 3.385025, 3.871311204761], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.0, 0.0, 0.908551], "xyz": [0.0, 0.0, 8.609166704761], "properties": {}, "label": "Cu"}]} | false | 38 | orthorhombic | -2.526024 | -6.048837 | 0.088269 | 0.121074 | false | null | AVAILABLE | null | 0 | 3.932 | 4.2349 | 4.171388 | false | true | None | null | AVAILABLE | true | FM | 1.553202 | 0.005324 | 0.776601 | 1 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [] | true | 17,117 |
mp-1516495 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.27211428, 0.0, 0.0], [0.0, 8.27211428, 0.0], [0.0, 0.0, 8.27211428]], "pbc": [true, true, true], "a": 8.27211428, "b": 8.27211428, "c": 8.27211428, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 566.043199136451}, "properties": {}, "sites": [{"species": [{"element": "Eu", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [2.06802857, 2.06802857, 2.06802857], "properties": {}, "label": "Eu"}, {"species": [{"element": "Eu", "occu": 1}], "abc": [0.25, 0.75, 0.25], "xyz": [2.06802857, 6.20408571, 2.06802857], "properties": {}, "label": "Eu"}, {"species": [{"element": "Eu", "occu": 1}], "abc": [0.25, 0.75, 0.75], "xyz": [2.06802857, 6.20408571, 6.20408571], "properties": {}, "label": "Eu"}, {"species": [{"element": "Eu", "occu": 1}], "abc": [0.25, 0.25, 0.75], "xyz": [2.06802857, 2.06802857, 6.20408571], "properties": {}, "label": "Eu"}, {"species": [{"element": "Eu", 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"O2-",
"Eu2+",
"Nb4+",
"Zr4+"
] | true | 5,440 |
mp-971924 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.23103904, 0.0, 0.0], [0.0, 7.23103904, 0.0], [0.0, 0.0, 7.23103904]], "pbc": [true, true, true], "a": 7.23103904, "b": 7.23103904, "c": 7.23103904, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 378.0960313197831}, "properties": {}, "sites": [{"species": [{"element": "Dy", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 3.61551952, 0.0], "properties": {}, "label": "Dy"}, {"species": [{"element": "Dy", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 3.61551952], "properties": {}, "label": "Dy"}, {"species": [{"element": "Dy", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [3.61551952, 3.61551952, 3.61551952], "properties": {}, "label": "Dy"}, {"species": [{"element": "Dy", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [3.61551952, 0.0, 0.0], "properties": {}, "label": "Dy"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Y"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 3.61551952, 3.61551952], "properties": {}, "label": "Y"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [3.61551952, 0.0, 3.61551952], "properties": {}, "label": "Y"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [3.61551952, 3.61551952, 0.0], "properties": {}, "label": "Y"}, {"species": [{"element": "Ag", "occu": 1}], "abc": [0.75, 0.75, 0.25], "xyz": [5.42327928, 5.42327928, 1.80775976], "properties": {}, "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1}], "abc": [0.25, 0.75, 0.25], "xyz": [1.80775976, 5.42327928, 1.80775976], "properties": {}, "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1}], "abc": [0.75, 0.25, 0.75], "xyz": [5.42327928, 1.80775976, 5.42327928], "properties": {}, "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1}], "abc": [0.25, 0.25, 0.75], "xyz": [1.80775976, 1.80775976, 5.42327928], "properties": {}, "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1}], "abc": [0.25, 0.75, 0.75], "xyz": [1.80775976, 5.42327928, 5.42327928], "properties": {}, "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [5.42327928, 5.42327928, 5.42327928], "properties": {}, "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [1.80775976, 1.80775976, 1.80775976], "properties": {}, "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1}], "abc": [0.75, 0.25, 0.25], "xyz": [5.42327928, 1.80775976, 1.80775976], "properties": {}, "label": "Ag"}]} | false | 225 | cubic | -24.085621 | -4.516433 | -0.313097 | 0.000122 | false | null | AVAILABLE | AVAILABLE | 0 | null | null | 3.848343 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0.000038 | 0 | 0.000038 | 0 | 0 | null | AVAILABLE | AVAILABLE | 0.063 | 0.285 | null | null | null | null | null | [] | true | 11,947 |
mp-1080560 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.219298712655956, 0.0, 0.0], [-3.609649356327978, 6.252096082668352, 0.0], [0.0, 0.0, 4.0749776]], "pbc": [true, true, true], "a": 7.219298712655956, "b": 7.219298712655956, "c": 4.0749776, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 183.9271669533295}, "properties": {}, "sites": [{"species": [{"element": "Nd", "occu": 1}], "abc": [0.4180919500000001, 0.4180919500000001, 0.5], "xyz": [1.5091653382034096, 2.6139510427901733, 2.0374888], "properties": {}, "label": "Nd"}, {"species": [{"element": "Nd", "occu": 1}], "abc": [0.5819080499999999, 0.0, 0.5], "xyz": [4.200968036249137, 0.0, 2.0374888], "properties": {}, "label": "Nd"}, {"species": [{"element": "Nd", "occu": 1}], "abc": [0.0, 0.5819080499999999, 0.5], "xyz": [-2.1004840181245683, 3.6381450398781787, 2.0374888], "properties": {}, "label": "Nd"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.77443995, 0.77443995, 0.0], "xyz": [2.7954566670321714, 4.841872977656874, 0.0], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.22556005, 0.0, 0.0], "xyz": [1.6283853785916131, 0.0, 0.0], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.0, 0.22556005, 0.0], "xyz": [-0.8141926892958066, 1.4102231050114777, 0.0], "properties": {}, "label": "Al"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.0], "xyz": [3.6096493563279775, 2.084032027556117, 0.0], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.0], "xyz": [0.0, 4.168064055112234, 0.0], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 2.0374888], "properties": {}, "label": "Cu"}]} | false | 189 | hexagonal | -16.075884 | -16.075884 | -0.41025 | 0 | true | -0.032719 | null | null | 0 | null | null | 5.30622 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0.000005 | 0 | 0.000002 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [] | false | 5,255 |
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| 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"In3+",
"P5+",
"Mg2+",
"Na+",
"S6+",
"O2-"
] | true | 22,351 |
mp-1213761 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[9.311684, 0.0, 0.0], [0.0, 12.240526, 0.0], [0.0, 0.0, 3.031867]], "pbc": [true, true, true], "a": 9.311684, "b": 12.240526, "c": 3.031867, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 345.571928112693}, "properties": {}, "sites": [{"species": [{"element": "Cr", "occu": 1}], "abc": [0.240981, 0.386828, 0.0], "xyz": [2.243938922004, 4.734978191528, 0.0], "properties": {}, "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1}], "abc": [0.759019, 0.613172, 0.0], "xyz": [7.067745077995999, 7.505547808472, 0.0], "properties": {}, "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1}], "abc": [0.259019, 0.886828, 0.0], "xyz": [2.411903077996, 10.855241191527998, 0.0], "properties": {}, "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1}], "abc": [0.740981, 0.113172, 0.0], "xyz": [6.899780922004, 1.3852848084719998, 0.0], "properties": {}, "label": "Cr"}, 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"O2-",
"B3+",
"Ni2+",
"Cr3+"
] | true | 14,140 |
mp-556927 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.35122953, 0.0, 0.0], [0.0, 5.35122953, 0.0], [0.0, 0.0, 6.42727639]], "pbc": [true, true, true], "a": 5.35122953, "b": 5.35122953, "c": 6.42727639, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 184.04928525096753}, "properties": {}, "sites": [{"species": [{"element": "Rb", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [2.675614765, 0.0, 3.213638195], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 2.675614765, 3.213638195], "properties": {}, "label": "Rb"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.675614765, 2.675614765, 0.0], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Fe"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.5, 0.5, 0.2937762900000001], "xyz": [2.675614765, 2.675614765, 1.888181412658794], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.0, 0.0, 0.70622371], "xyz": [0.0, 0.0, 4.539094977341207], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.5, 0.5, 0.70622371], "xyz": [2.675614765, 2.675614765, 4.539094977341207], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.0, 0.0, 0.2937762900000001], "xyz": [0.0, 0.0, 1.888181412658794], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.31680366000000004, 0.81680366, 0.0], "xyz": [1.6952891006040802, 4.37090386560408, 0.0], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.18319633999999996, 0.31680366000000004, 0.0], "xyz": [0.9803256643959201, 1.6952891006040802, 0.0], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.81680366, 0.68319634, 0.0], "xyz": [4.37090386560408, 3.6559404293959203, 0.0], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.68319634, 0.18319633999999996, 0.0], "xyz": [3.6559404293959203, 0.9803256643959201, 0.0], "properties": {}, "label": "F"}]} | false | 127 | tetragonal | -9.57727 | -5.667106 | -2.817694 | 0.000891 | false | null | AVAILABLE | AVAILABLE | 0 | null | null | -0.897254 | false | true | None | AVAILABLE | AVAILABLE | true | FM | 10.000001 | 0.054333 | 5 | 2 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Fe3+",
"Rb+",
"F-"
] | false | 8,397 |
mp-1225308 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.027355809017589, 0.0, 0.0], [-2.5136779045087945, 4.3538178444725, 0.0], [0.0, 0.0, 3.874478]], "pbc": [true, true, true], "a": 5.027355809017589, "b": 5.027355809017589, "c": 3.874478, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 84.80531616234897}, "properties": {}, "sites": [{"species": [{"element": "Dy", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.0], "xyz": [0.0, 2.902545229648333, 0.0], "properties": {}, "label": "Dy"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.0], "xyz": [2.5136779045087945, 1.4512726148241666, 0.0], "properties": {}, "label": "Al"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.32831833333333327, 0.16415916666666663, 0.5], "xyz": [1.2379298102177296, 0.7147191091670684, 1.937239], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.8358408333333334, 0.16415916666666663, 0.5], "xyz": [3.7894259987998598, 0.7147191091670684, 1.937239], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.8358408333333334, 0.6716816666666667, 0.5], "xyz": [2.5136779045087945, 2.9243796261383634, 1.937239], "properties": {}, "label": "Co"}]} | false | 187 | hexagonal | -6.38429 | -6.38429 | -0.234687 | 0.068125 | false | null | AVAILABLE | null | 0 | null | null | 5.179472 | false | true | None | AVAILABLE | AVAILABLE | true | FiM | 4.344774 | 0.05123 | 4.344774 | 5 | 5 | AVAILABLE | null | null | null | null | null | null | null | null | null | [] | true | 9,771 |
mp-697121 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.291524, 0.0, 0.0], [0.0, 10.3697, 0.0], [0.0, 0.0, 10.603088]], "pbc": [true, true, true], "a": 8.291524, "b": 10.3697, "c": 10.603088, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 911.6600422251937}, "properties": {}, "sites": [{"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [4.145762, 5.18485, 5.301544], "properties": {}, "label": "Mg"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.5, 0.0, 0.3423950000000001], "xyz": [4.145762, 0.0, 3.630444315760001], "properties": {}, "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.5, 0.0, 0.6576049999999999], "xyz": [4.145762, 0.0, 6.972643684239999], "properties": {}, "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.0, 0.5, 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"Mg2+",
"Br-",
"O2-",
"H+",
"Zn2+"
] | false | 5,341 |
mp-618929 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.010471, 0.0, 0.0], [0.0, 14.07701, 0.0], [0.0, 0.0, 6.004618]], "pbc": [true, true, true], "a": 5.010471, "b": 14.07701, "c": 6.004618, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 423.5204210860765}, "properties": {}, "sites": [{"species": [{"element": "Ni", "occu": 1}], "abc": [0.991182, 0.5739369999999999, 0.7921220000000002], "xyz": [4.966288666722, 8.079316888369998, 4.756390019396001], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.491182, 0.5739369999999999, 0.7078779999999998], "xyz": [2.461053166722, 8.079316888369998, 4.250536980603998], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.493342, 0.19130899999999995, 0.2183490000000001], "xyz": [2.471875784082, 2.693058706089999, 1.3111023356820006], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], 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null | null | null | null | null | [] | false | 16,120 |
mp-752723 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[9.420436, 0.0, 0.0], [0.0, 6.463472, 0.0], [-0.6096669999999998, 0.0, 7.747219]], "pbc": [true, true, true], "a": 9.420436, "b": 6.463472, "c": 7.771170831017035, "alpha": 90.0, "beta": 94.49961515836044, "gamma": 90.0, "volume": 471.7182818895714}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.7262584999999999, 0.01407750000000002, 0.25545699999999993], "xyz": [6.685928015887, 0.09098952708000013, 1.9790813240829996], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.2737415000000001, 0.01407750000000002, 0.7445430000000001], "xyz": [2.124840984113001, 0.09098952708000013, 5.768137675917001], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.22625849999999992, 0.5140775, 0.25545699999999993], "xyz": [1.9757100158869993, 3.32272552708, 1.9790813240829996], 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AVAILABLE | null | 1.9578 | 0.0479 | -1.9099 | -1.812982 | true | false | None | AVAILABLE | AVAILABLE | true | FM | 2.001068 | 0.008484 | 1.000534 | 2 | 2 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"H+",
"F-",
"Li+",
"V4+",
"O2-"
] | true | 14,751 |
mp-1377469 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.449568, 0.0, 0.0], [2.652816, 5.070875000000001, 0.0], [0.16700900000000057, 2.72847, 8.779060999999999]], "pbc": [true, true, true], "a": 5.449568, "b": 5.722866938474195, "c": 9.194800301730428, "alpha": 74.25519263341945, "beta": 88.95925558457346, "gamma": 62.383793495689886, "volume": 242.60125759959408}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.21086099999999997, 0.633578, 0.06810899999999998], "xyz": [2.841242029677, 3.3986282039800004, 0.5979330656489997], "properties": {}, "label": "Li"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.7838430000000001, 0.34494099999999994, 0.920096], "xyz": [5.340335046544001, 4.259607026495001, 8.077578909856], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.23931100000000005, 0.903864, 0.423805], "xyz": [3.7727056979170004, 5.739720589350001, 3.7206099471049994], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.5053529999999999, 0.890052, 0.828468], "xyz": [5.253461336148001, 6.773792519460001, 7.273171108547999], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.04188000000000003, 0.628207, 0.675396], "xyz": [2.0075426993160006, 5.028356895245, 5.929342683155999], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.9750679999999999, 0.365727, 0.33462499999999995], "xyz": [6.339791194481, 2.7675701748750003, 2.937693287124999], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.684941, 0.138895, 0.5642389999999999], "xyz": [4.195328424959, 2.243828367455, 4.953488599578999], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.535647, 0.12352600000000002, 0.19123599999999996], "xyz": [3.278674632836, 1.14816659417, 1.6788725093959993], "properties": {}, "label": "Fe"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7469159999999999, 0.012098999999999971, 0.766775], "xyz": [4.230524279047, 2.153475100875, 6.731564498274999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.256151, 0.293496, 0.527338], "xyz": [2.262573369546, 2.9271074418600005, 4.629532469617999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8137779999999999, 0.11570999999999998, 0.373769], "xyz": [4.804118674185, 1.6065684496800001, 3.281340850909], "properties": {}, "label": "O"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.21118199999999998, 0.52848, 0.27733300000000005], "xyz": [2.599127976053, 3.4365507905100006, 2.434723324313], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.206341, 0.882789, 0.6379079999999999], "xyz": [3.572882471684, 6.2170255111350015, 5.600233244387998], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.342612, 0.635247, 0.883591], "xyz": [3.699848446487001, 5.632109666895001, 7.757099288050999], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.783495, 0.756992, 0.02698900000000004], "xyz": [6.282377175533001, 3.9122504848300004, 0.23693807732900032], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.23949699999999996, 0.223719, 0.984732], "xyz": [2.0630996365880003, 3.8212628041650003, 8.645022296652], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.678401, 0.724925, 0.45686499999999997], "xyz": [5.696385586353001, 4.922546505925, 4.010845703764999], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.6923409999999999, 0.366042, 0.12759200000000004], "xyz": [4.765310445288, 2.2042841709900003, 1.1201379511120002], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.270359, 0.957573, 0.20459300000000002], "xyz": [4.047773602817001, 5.413958849085001, 1.796134427173], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.782021, 0.47413700000000003, 0.726538], "xyz": [5.640813221562, 4.386626596735001, 6.378321420817999], "properties": {}, "label": "F"}]} | false | 1 | triclinic | -4.627103 | -5.727653 | -1.064694 | 1.251005 | false | null | AVAILABLE | null | 0.4875 | 2.472 | 1.9845 | 2.063348 | false | false | None | null | null | true | AFM | 0.182183 | 0.000751 | 0.182183 | 5 | 7 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Fe2+",
"Li+",
"F-",
"O2-"
] | true | 9,554 |
mp-754109 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.1533624002321075, 0.0, 0.0], [0.0, 5.1533624002321075, 0.0], [0.0, 0.0, 11.717542740665374]], "pbc": [true, true, true], "a": 5.1533624002321075, "b": 5.1533624002321075, "c": 11.717542740665374, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 311.1844702195729}, "properties": {}, "sites": [{"species": [{"element": "Pr", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.5766812001160537, 2.5766812001160537, 5.858771370332687], "properties": {}, "label": "Pr"}, {"species": [{"element": "Pr", "occu": 1}], "abc": [0.0, 0.5, 0.25], "xyz": [0.0, 2.5766812001160537, 2.9293856851663436], "properties": {}, "label": "Pr"}, {"species": [{"element": "Pr", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Pr"}, {"species": [{"element": "Pr", "occu": 1}], "abc": [0.5, 0.0, 0.75], "xyz": [2.5766812001160537, 0.0, 8.788157055499031], "properties": 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"As5+",
"O2-",
"Pr3+"
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mp-1214227 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[9.747939707904148, 0.0, 0.0], [-4.873969853952074, 8.441963421604052, 0.0], [0.0, 0.0, 7.136032]], "pbc": [true, true, true], "a": 9.747939707904148, "b": 9.747939707904148, "c": 7.136032, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 587.2365645481315}, "properties": {}, "sites": [{"species": [{"element": "Ca", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.503389], "xyz": [4.873969853952074, 2.8139878072013507, 3.592200012448], "properties": {}, "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.33333333333333337, 0.6666666666666667, 0.496611], "xyz": [0.0, 5.627975614402702, 3.543831987552], "properties": {}, "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.0033889999999998643], "xyz": [0.0, 5.627975614402701, 0.02418401244799903], "properties": {}, 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mp-1199004 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.746651, 0.0, 0.0], [0.0, 11.137893999999998, 0.0], [-5.426249, 0.0, 12.468905999999997]], "pbc": [true, true, true], "a": 8.746651, "b": 11.137893999999998, "c": 13.598448258784417, "alpha": 90.0, "beta": 113.51782967353387, "gamma": 90.0, "volume": 1214.7117413284025}, "properties": {}, "sites": [{"species": [{"element": "In", "occu": 1}], "abc": [0.6593, 0.6126450000000002, 0.286871], "xyz": [4.210033527421, 6.823575069630001, 3.576967533125999], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.6593, 0.8873549999999998, 0.786871], "xyz": [1.4969090274210002, 9.883265930369996, 9.811420533125997], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.3407, 0.3873549999999998, 0.713129], "xyz": [-0.8896315274210003, 4.314318930369996, 8.891938466873999], "properties": {}, "label": "In"}, {"species": 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mp-1219108 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.511674, 0.0, 0.0], [0.0, 5.52857, 0.0], [0.0, 0.0, 7.617304]], "pbc": [true, true, true], "a": 5.511674, "b": 5.52857, "c": 7.617304, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 232.11201587227305}, "properties": {}, "sites": [{"species": [{"element": "Sm", "occu": 1}], "abc": [0.5, 0.75, 0.37400900000000004], "xyz": [2.755837, 4.1464275, 2.8489402517360003], "properties": {}, "label": "Sm"}, {"species": [{"element": "Sm", "occu": 1}], "abc": [0.0, 0.75, 0.12599099999999996], "xyz": [0.0, 4.1464275, 0.9597117482639997], "properties": {}, "label": "Sm"}, {"species": [{"element": "Sm", "occu": 1}], "abc": [0.0, 0.25, 0.874009], "xyz": [0.0, 1.3821425, 6.657592251736], "properties": {}, "label": "Sm"}, {"species": [{"element": "Sm", "occu": 1}], "abc": [0.5, 0.25, 0.625991], "xyz": [2.755837, 1.3821425, 4.768363748264], "properties": {}, "label": "Sm"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [1.3779185, 1.3821425, 1.904326], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.75, 0.25, 0.25], "xyz": [4.1337555, 1.3821425, 1.904326], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [4.1337555, 4.1464275, 5.712978], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.25, 0.75, 0.75], "xyz": [1.3779185, 4.1464275, 5.712978], "properties": {}, "label": "Al"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 3.808652], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [2.755837, 0.0, 0.0], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.755837, 2.764285, 0.0], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 2.764285, 3.808652], "properties": {}, "label": "Cu"}]} | false | 74 | orthorhombic | -4.537916 | -16.154622 | -0.384016 | 0.059597 | false | null | AVAILABLE | null | 0 | null | null | 5.476564 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0.00011 | 0.000001 | 0.000055 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [] | true | 21,507 |
mp-15144 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.637684, 0.0, 0.0], [0.0, 5.686436, 0.0], [-5.565848, 0.0, 7.202901]], "pbc": [true, true, true], "a": 5.637684, "b": 5.686436, "c": 9.102771378811235, "alpha": 90.0, "beta": 127.69409082220638, "gamma": 90.0, "volume": 230.9129718435793}, "properties": {}, "sites": [{"species": [{"element": "Zn", "occu": 1}], "abc": [0.998302, 0.811151, 0.49885199999999996], "xyz": [2.8515768060720004, 4.612558247836, 3.5931815696519998], "properties": {}, "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.998302, 0.18884900000000004, 0.998852], "xyz": [0.06865280607200042, 1.0738777521640002, 7.194632069651999], "properties": {}, "label": "Zn"}, {"species": [{"element": "Ag", "occu": 1}], "abc": [0.510132, 0.19494100000000014, 0.503927], "xyz": [0.07118192919199995, 1.1085195202760008, 3.629736292227], "properties": {}, "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1}], "abc": [0.510132, 0.8050589999999999, 0.003927000000000014], "xyz": [2.854105929192, 4.577916479723999, 0.0282857922270001], "properties": {}, "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1}], "abc": [0.7388050000000002, 0.304928, 0.24318799999999996], "xyz": [2.8116016841960016, 1.7339535566079998, 1.7516590883879997], "properties": {}, "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1}], "abc": [0.7388050000000002, 0.695072, 0.743188], "xyz": [0.028677684196001252, 3.952482443392, 5.3531095883879996], "properties": {}, "label": "Ag"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.2504859999999999, 0.6866340000000001, 0.24950300000000003], "xyz": [0.02346514087999907, 3.904500296424, 1.797145408203], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.2504859999999999, 0.3133659999999999, 0.749503], "xyz": [-2.759458859120001, 1.7819357035759995, 5.398595908203], "properties": {}, "label": "Ge"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.596224, 0.293273, 0.783266], "xyz": [-0.9982169943520001, 1.6676781450279998, 5.641787454666], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.596224, 0.706727, 0.283266], "xyz": [1.7847070056479999, 4.018757854972, 2.040336954666], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.29564999999999986, 0.79712, 0.44857899999999995], "xyz": [-0.8299412553920005, 4.53277186432, 3.2310701276789997], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.29564999999999986, 0.20287999999999995, 0.948579], "xyz": [-3.612865255392, 1.1536641356799997, 6.832520627678999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.1371309999999999, 0.6142180000000002, 0.717964], "xyz": [-3.222977248868001, 3.4927113470480005, 5.171423613564], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.971271, 0.14883800000000014, 0.5467219999999999], "xyz": [2.4327474261080004, 0.8463577613680007, 3.9379844405219995], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.1371309999999999, 0.38578199999999985, 0.21796400000000005], "xyz": [-0.4400532488680008, 2.193724652951999, 1.5699731135640003], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.971271, 0.8511619999999999, 0.04672199999999993], "xyz": [5.215671426108, 4.840078238631999, 0.3365339405219995], "properties": {}, "label": "O"}]} | false | 7 | monoclinic | -4.929922 | -5.273422 | -1.35121 | 0.03094 | false | null | AVAILABLE | AVAILABLE | 0.2668 | 1.5187 | 1.2519 | 1.355884 | false | false | None | AVAILABLE | AVAILABLE | false | NM | 0.000825 | 0.000004 | 0.000413 | 0 | 0 | null | null | null | null | null | 12.926109 | 6.747677 | 6.178431 | 2.485645 | 0.83311 | [
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"Ag+",
"O2-",
"Zn2+"
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"O2-",
"S6+",
"Nb5+",
"Zn2+",
"Na+",
"P5+"
] | true | 511 |
mp-1517518 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.30003948, 0.0, 0.0], [0.0, 8.30003948, 0.0], [0.0, 0.0, 8.30003948]], "pbc": [true, true, true], "a": 8.30003948, "b": 8.30003948, "c": 8.30003948, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 571.7951593704112}, "properties": {}, "sites": [{"species": [{"element": "Ba", "occu": 1}], "abc": [0.25, 0.25, 0.75], "xyz": [2.07500987, 2.07500987, 6.22502961], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.25, 0.75, 0.25], "xyz": [2.07500987, 6.22502961, 2.07500987], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.75, 0.25, 0.25], "xyz": [6.22502961, 2.07500987, 2.07500987], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [6.22502961, 6.22502961, 6.22502961], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ce", 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"Ba2+",
"Cr4+",
"Ce4+",
"O2-",
"Eu2+"
] | true | 17,113 |
mp-695 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.6888038240379535, 0.0, 0.0], [0.0, 6.6888038240379535, 0.0], [0.0, 0.0, 6.6888038240379535]], "pbc": [true, true, true], "a": 6.6888038240379535, "b": 6.6888038240379535, "c": 6.6888038240379535, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 299.25772920226086}, "properties": {}, "sites": [{"species": [{"element": "Ti", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [3.3444019120189767, 0.0, 0.0], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.25, 0.25, 0.75], "xyz": [1.6722009560094884, 1.6722009560094884, 5.016602868028465], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [3.3444019120189767, 3.3444019120189767, 3.3444019120189767], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.25, 0.75, 0.25], "xyz": [1.6722009560094884, 5.016602868028465, 1.6722009560094884], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 3.3444019120189767], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.75, 0.25, 0.25], "xyz": [5.016602868028465, 1.6722009560094884, 1.6722009560094884], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 3.3444019120189767, 0.0], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [5.016602868028465, 5.016602868028465, 5.016602868028465], "properties": {}, "label": "Ti"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.125, 0.875, 0.875], "xyz": [0.8361004780047442, 5.852703346033209, 5.852703346033209], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.625, 0.625, 0.125], "xyz": [4.180502390023721, 4.180502390023721, 0.8361004780047442], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.875, 0.875, 0.125], "xyz": [5.852703346033209, 5.852703346033209, 0.8361004780047442], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.875, 0.125, 0.875], "xyz": [5.852703346033209, 0.8361004780047442, 5.852703346033209], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.125, 0.375, 0.375], "xyz": [0.8361004780047442, 2.5083014340142324, 2.5083014340142324], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.625, 0.125, 0.625], "xyz": [4.180502390023721, 0.8361004780047442, 4.180502390023721], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.875, 0.375, 0.625], "xyz": [5.852703346033209, 2.5083014340142324, 4.180502390023721], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.875, 0.625, 0.375], "xyz": [5.852703346033209, 4.180502390023721, 2.5083014340142324], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.625, 0.875, 0.375], "xyz": [4.180502390023721, 5.852703346033209, 2.5083014340142324], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.125, 0.625, 0.625], "xyz": [0.8361004780047442, 4.180502390023721, 4.180502390023721], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.375, 0.875, 0.625], "xyz": [2.5083014340142324, 5.852703346033209, 4.180502390023721], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.375, 0.125, 0.375], "xyz": [2.5083014340142324, 0.8361004780047442, 2.5083014340142324], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.625, 0.375, 0.875], "xyz": [4.180502390023721, 2.5083014340142324, 5.852703346033209], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.125, 0.125, 0.125], "xyz": [0.8361004780047442, 0.8361004780047442, 0.8361004780047442], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.375, 0.375, 0.125], "xyz": [2.5083014340142324, 2.5083014340142324, 0.8361004780047442], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.375, 0.625, 0.875], "xyz": [2.5083014340142324, 4.180502390023721, 5.852703346033209], "properties": {}, "label": "Co"}]} | false | 227 | cubic | -13.356295 | -13.356295 | -0.220888 | 0.050516 | false | null | AVAILABLE | AVAILABLE | 0 | null | null | 6.136338 | false | true | None | AVAILABLE | AVAILABLE | true | FiM | 4.063222 | 0.054311 | 2.031611 | 6 | 2 | AVAILABLE | AVAILABLE | AVAILABLE | 42,413,484,281.761 | -3.5 | null | null | null | null | null | [] | false | 3,244 |
mp-1093993 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.51757007, 0.0, 0.0], [0.0, 5.51757007, 0.0], [0.0, 0.0, 3.25877877]], "pbc": [true, true, true], "a": 5.51757007, "b": 5.51757007, "c": 3.25877877, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 99.20889048362783}, "properties": {}, "sites": [{"species": [{"element": "Zn", "occu": 1}], "abc": [0.18197284, 0.18197284, 0.5], "xyz": [1.0040478955368988, 1.0040478955368988, 1.629389385], "properties": {}, "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.81802716, 0.81802716, 0.5], "xyz": [4.513522174463101, 4.513522174463101, 1.629389385], "properties": {}, "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.68197284, 0.31802716, 0.0], "xyz": [3.7628329305368986, 1.754737139463101, 0.0], "properties": {}, "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.31802716, 0.68197284, 0.0], "xyz": [1.754737139463101, 3.7628329305368986, 0.0], "properties": {}, "label": "Zn"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.81724723, 0.18275277, 0.5], "xyz": [4.509218856038406, 1.008351213961594, 1.629389385], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.18275277, 0.81724723, 0.5], "xyz": [1.008351213961594, 4.509218856038406, 1.629389385], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.68275277, 0.68275277, 0.0], "xyz": [3.767136248961594, 3.767136248961594, 0.0], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.31724723, 0.31724723, 0.0], "xyz": [1.7504338210384058, 1.7504338210384058, 0.0], "properties": {}, "label": "O"}]} | false | 136 | tetragonal | -9.050172 | -9.050172 | -1.614545 | 0.0329 | false | null | AVAILABLE | AVAILABLE | 0.7376 | 1.3403 | 0.6027 | 0.695124 | true | false | None | AVAILABLE | AVAILABLE | false | NM | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Zn2+",
"O2-"
] | true | 12,784 |
mp-1032269 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.2478775, 0.0, 0.0], [0.0, 4.2478775, 0.0], [0.0, 0.0, 8.53129873]], "pbc": [true, true, true], "a": 4.2478775, "b": 4.2478775, "c": 8.53129873, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 153.9427064509665}, "properties": {}, "sites": [{"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 4.265649365], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.12393875, 2.12393875, 4.265649365], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.5, 0.24790498], "xyz": [0.0, 2.12393875, 2.1149514410346755], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.5, 0.7520950200000001], "xyz": [0.0, 2.12393875, 6.416347288965325], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.0, 0.24790498], "xyz": [2.12393875, 0.0, 2.1149514410346755], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.0, 0.7520950200000001], "xyz": [2.12393875, 0.0, 6.416347288965325], "properties": {}, "label": "Mg"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Co"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.12393875, 2.12393875, 0.0], "properties": {}, "label": "Ni"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.0, 0.25153989], "xyz": [0.0, 0.0, 2.1459619441013396], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.0, 0.74846011], "xyz": [0.0, 0.0, 6.3853367858986605], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.5, 0.25029582], "xyz": [2.12393875, 2.12393875, 2.1353484112903085], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.5, 0.7497041799999999], "xyz": [2.12393875, 2.12393875, 6.395950318709691], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 2.12393875, 0.0], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 2.12393875, 4.265649365], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [2.12393875, 0.0, 0.0], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [2.12393875, 0.0, 4.265649365], "properties": {}, "label": "O"}]} | false | 123 | tetragonal | -5.805613 | -6.410301 | -2.515646 | 0.077645 | false | null | AVAILABLE | null | 1.7109 | 6.8435 | 5.1326 | 5.182028 | false | false | None | AVAILABLE | AVAILABLE | true | FM | 4.999984 | 0.03248 | 4.999984 | 2 | 2 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Mg2+",
"Ni2+",
"Co2+",
"O2-"
] | true | 7,686 |
mp-1099221 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.876208, 0.0, 0.0], [0.0, 4.876208, 0.0], [0.0, 0.0, 7.931088]], "pbc": [true, true, true], "a": 4.876208, "b": 4.876208, "c": 7.931088, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 188.5806871780152}, "properties": {}, "sites": [{"species": [{"element": "Cs", "occu": 1}], "abc": [0.0, 0.0, 0.07790100000000003], "xyz": [0.0, 0.0, 0.6178396862880002], "properties": {}, "label": "Cs"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.5, 0.9935120000000002], "xyz": [2.438104, 2.438104, 7.879631101056002], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.5, 0.500355], "xyz": [2.438104, 2.438104, 3.96835953624], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.5, 0.2644140000000001], "xyz": [0.0, 2.438104, 2.0970907024320007], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.5, 0.7413220000000001], "xyz": [0.0, 2.438104, 5.879490018336001], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.0, 0.2644140000000001], "xyz": [2.438104, 0.0, 2.0970907024320007], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.0, 0.7413220000000001], "xyz": [2.438104, 0.0, 5.879490018336001], "properties": {}, "label": "Mg"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.0, 0.0, 0.508988], "xyz": [0.0, 0.0, 4.036828618944], "properties": {}, "label": "B"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.0, 0.679666], "xyz": [0.0, 0.0, 5.390490856608], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.5, 0.24549000000000012], "xyz": [2.438104, 2.438104, 1.947002793120001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.5, 0.748123], "xyz": [2.438104, 2.438104, 5.933429347824], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.5, 0.9920460000000002], "xyz": [0.0, 2.438104, 7.868004126048001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.5, 0.5002], "xyz": [0.0, 2.438104, 3.9671302176], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.0, 0.9920460000000002], "xyz": [2.438104, 0.0, 7.868004126048001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.0, 0.5002], "xyz": [2.438104, 0.0, 3.9671302176], "properties": {}, "label": "O"}]} | false | 99 | tetragonal | -5.180064 | -8.593534 | -1.981139 | 0.746183 | false | null | AVAILABLE | null | 0.9522 | 6.1896 | 5.2374 | 5.237742 | false | false | None | null | null | false | NM | 0.001137 | 0.000006 | 0.001137 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Mg2+",
"O2-",
"B+",
"Cs+"
] | true | 5,953 |
mp-1283250 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[9.91713753676483, 0.0, 0.0], [0.0, 5.721254861215502, 0.0], [-0.023302106190198797, 0.0, 4.853757999891076]], "pbc": [true, true, true], "a": 9.91713753676483, "b": 5.721254861215502, "c": 4.85381393438804, "alpha": 90.0, "beta": 90.27506564632854, "gamma": 90.0, "volume": 275.3948091756801}, "properties": {}, "sites": [{"species": [{"element": "Ba", "occu": 1}], "abc": [0.33352100000000007, 0.0, 0.7500759999999997], "xyz": [3.2900952777966244, 0.0, 3.6406873855262973], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.16647899999999993, 0.5, 0.24992400000000026], "xyz": [1.6451713843955924, 2.860627430607751, 1.2130706143647785], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.8335210000000001, 0.5, 0.7500759999999997], "xyz": [8.248664046179039, 2.860627430607751, 3.6406873855262973], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.6664789999999999, 0.0, 0.24992400000000026], "xyz": [6.603740152778007, 0.0, 1.2130706143647785], "properties": {}, "label": "Ba"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [-0.011651053095099399, 0.0, 2.426878999945538], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [4.958568768382415, 2.860627430607751, 0.0], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [4.946917715287316, 2.860627430607751, 2.426878999945538], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Co"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.35400550000000003, 0.5, 0.7598989999999997], "xyz": [3.4930139850793767, 2.860627430607751, 3.6883658503592267], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.42686500000000005, 0.2801339999999999, 0.25378799999999985], "xyz": [4.227365119705321, 1.6027180092917426, 1.2318255352763556], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.07313499999999995, 0.21986600000000012, 0.7462120000000001], "xyz": [0.7079015424868947, 1.2579094213160082, 3.6219324646147197], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.07313499999999995, 0.7801339999999999, 0.7462120000000001], "xyz": [0.7079015424868947, 4.463345439899493, 3.6219324646147197], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.42686500000000005, 0.7198660000000001, 0.25378799999999985], "xyz": [4.227365119705321, 4.118536851923759, 1.2318255352763556], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.14599449999999997, 0.0, 0.24010100000000034], "xyz": [1.4422526771128397, 0.0, 1.1653921495318489], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8540055, 0.0, 0.7598989999999997], "xyz": [8.45158275346179, 0.0, 3.6883658503592267], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.926865, 0.7801339999999999, 0.25378799999999985], "xyz": [9.185933888087737, 4.463345439899493, 1.2318255352763556], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.573135, 0.7198660000000001, 0.7462120000000001], "xyz": [5.66647031086931, 4.118536851923759, 3.6219324646147197], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.573135, 0.2801339999999999, 0.7462120000000001], "xyz": [5.66647031086931, 1.6027180092917426, 3.6219324646147197], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.926865, 0.21986600000000012, 0.25378799999999985], "xyz": [9.185933888087737, 1.2579094213160082, 1.2318255352763556], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6459945, 0.5, 0.24010100000000034], "xyz": [6.4008214454952554, 2.860627430607751, 1.1653921495318489], "properties": {}, "label": "O"}]} | false | 12 | monoclinic | -6.086258 | -6.826058 | -2.044221 | 0.001055 | false | null | AVAILABLE | null | 1.1424 | 3.2955 | 2.1531 | 2.19702 | false | false | None | null | null | true | AFM | 0.003718 | 0.000014 | 0.00093 | 4 | 2 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"O2-",
"Ba2+",
"Co4+"
] | true | 22,974 |
mp-1211805 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[12.311462, 0.0, 0.0], [0.0, 12.311462, 0.0], [0.0, 0.0, 21.946772]], "pbc": [true, true, true], "a": 12.311462, "b": 12.311462, "c": 21.946772, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3326.5182451471437}, "properties": {}, "sites": [{"species": [{"element": "Pr", "occu": 1}], "abc": [0.23622700000000008, 0.7362270000000001, 0.17716649999999998], "xyz": [2.908299733874001, 9.064030733874, 3.8882327815379996], "properties": {}, "label": "Pr"}, {"species": [{"element": "Pr", "occu": 1}], "abc": [0.7637729999999999, 0.2637729999999999, 0.17716649999999998], "xyz": [9.403162266126, 3.247431266125999, 3.8882327815379996], "properties": {}, "label": "Pr"}, {"species": [{"element": "Pr", "occu": 1}], "abc": [0.2637729999999999, 0.23622700000000008, 0.17716649999999998], "xyz": [3.247431266125999, 2.908299733874001, 3.8882327815379996], "properties": {}, "label": "Pr"}, 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mp-1094904 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.814688, 0.0, 0.0], [0.0, 4.814688, 0.0], [0.0, 0.0, 4.814688]], "pbc": [true, true, true], "a": 4.814688, "b": 4.814688, "c": 4.814688, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 111.61034434650374}, "properties": {}, "sites": [{"species": [{"element": "Ce", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.407344, 2.407344, 0.0], "properties": {}, "label": "Ce"}, {"species": [{"element": "Ce", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [2.407344, 0.0, 2.407344], "properties": {}, "label": "Ce"}, {"species": [{"element": "Ce", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 2.407344, 2.407344], "properties": {}, "label": "Ce"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Mg"}]} | false | 221 | cubic | -4.756316 | -24.08798 | 0.084818 | 0.103014 | false | null | AVAILABLE | null | 0 | null | null | 7.087094 | false | true | None | null | null | true | FM | 3.064843 | 0.02746 | 3.064843 | 3 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [] | true | 22,906 |
mp-862851 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[11.381285040184867, 0.0, 0.0], [-5.6906425200924335, 9.85648197251189, 0.0], [0.0, 0.0, 3.979617368032943]], "pbc": [true, true, true], "a": 11.381285040184867, "b": 11.381285040184867, "c": 3.979617368032943, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 446.4312112376746}, "properties": {}, "sites": [{"species": [{"element": "Pa", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.25], "xyz": [5.6906425200924335, 3.2854939908372964, 0.9949043420082357], "properties": {}, "label": "Pa"}, {"species": [{"element": "Pa", "occu": 1}], "abc": [0.33333333333333337, 0.6666666666666667, 0.75], "xyz": [0.0, 6.570987981674594, 2.984713026024707], "properties": {}, "label": "Pa"}, {"species": [{"element": "I", "occu": 1}], "abc": [0.789485665, 0.21051433500000005, 0.75], "xyz": [7.787399562664917, 2.074930747882829, 2.984713026024707], "properties": {}, "label": "I"}, {"species": [{"element": "I", "occu": 1}], "abc": [0.4210286700000001, 0.21051433500000005, 0.75], "xyz": [3.593885477519949, 2.074930747882829, 2.984713026024707], "properties": {}, "label": "I"}, {"species": [{"element": "I", "occu": 1}], "abc": [0.789485665, 0.5789713299999999, 0.75], "xyz": [5.6906425200924335, 5.706620476746232, 2.984713026024707], "properties": {}, "label": "I"}, {"species": [{"element": "I", "occu": 1}], "abc": [0.21051433500000005, 0.789485665, 0.25], "xyz": [-2.096757042572484, 7.781551224629061, 0.9949043420082357], "properties": {}, "label": "I"}, {"species": [{"element": "I", "occu": 1}], "abc": [0.5789713299999999, 0.789485665, 0.25], "xyz": [2.0967570425724844, 7.781551224629061, 0.9949043420082357], "properties": {}, "label": "I"}, {"species": [{"element": "I", "occu": 1}], "abc": [0.21051433500000005, 0.4210286700000001, 0.25], "xyz": [0.0, 4.149861495765658, 0.9949043420082357], "properties": {}, "label": "I"}]} | false | 194 | hexagonal | -38.764299 | -4.675139 | -1.18404 | 0 | true | -1.18404 | null | null | 0 | null | null | 3.060642 | false | true | None | AVAILABLE | AVAILABLE | true | FM | 4.000001 | 0.008962 | 2 | 2 | 2 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Pa3+",
"I-"
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mp-961774 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.552518, 0.0, 0.0], [0.0, 7.552518, 0.0], [0.0, 0.0, 7.552518]], "pbc": [true, true, true], "a": 7.552518, "b": 7.552518, "c": 7.552518, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 430.7996155093035}, "properties": {}, "sites": [{"species": [{"element": "Ba", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [3.776259, 0.0, 0.0], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [3.776259, 3.776259, 3.776259], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 3.776259], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 3.776259, 0.0], "properties": {}, "label": "Ba"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [1.8881295, 1.8881295, 1.8881295], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.25, 0.75, 0.75], "xyz": [1.8881295, 5.6643885, 5.6643885], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.75, 0.25, 0.75], "xyz": [5.6643885, 1.8881295, 5.6643885], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.75, 0.75, 0.25], "xyz": [5.6643885, 5.6643885, 1.8881295], "properties": {}, "label": "Na"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 3.776259, 3.776259], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [3.776259, 0.0, 3.776259], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [3.776259, 3.776259, 0.0], "properties": {}, "label": "Sb"}]} | false | 216 | cubic | -3.093472 | -3.157472 | -0.69424 | 0.11865 | false | null | AVAILABLE | AVAILABLE | 0.4229 | 3.1932 | 2.7703 | 2.92718 | false | false | None | AVAILABLE | AVAILABLE | false | NM | 0.000089 | 0.000001 | 0.000089 | 0 | 0 | null | AVAILABLE | AVAILABLE | 0.078 | 0.303 | null | null | null | null | null | [
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"Sb3-",
"Na+"
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mp-1202328 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[10.747375, 0.0, 0.0], [0.0, 6.185912, 0.0], [-7.1725879999999975, 0.0, 14.029633000000002]], "pbc": [true, true, true], "a": 10.747375, "b": 6.185912, "c": 15.756796017351784, "alpha": 90.0, "beta": 117.07818905448978, "gamma": 90.0, "volume": 932.7224942034651}, "properties": {}, "sites": [{"species": [{"element": "Cs", "occu": 1}], "abc": [0.966572, 0.227897, 0.828084], "xyz": [4.4486063871080015, 1.409750787064, 11.617714613172003], "properties": {}, "label": "Cs"}, {"species": [{"element": "Cs", "occu": 1}], "abc": [0.966572, 0.272103, 0.32808400000000004], "xyz": [8.034900387108001, 1.683205212936, 4.602898113172001], "properties": {}, "label": "Cs"}, {"species": [{"element": "Cs", "occu": 1}], "abc": [0.03342800000000001, 0.772103, 0.17191599999999996], "xyz": [-0.8738193871079992, 4.776161212936, 2.411918386828], "properties": {}, "label": "Cs"}, {"species": 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"Cs+",
"O2-",
"Ca2+",
"V5+"
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mp-1207980 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.952092400851683, 0.0, 0.0], [0.0, 5.63205257, 0.0], [-1.801608220404859, 0.0, 7.908435554711607]], "pbc": [true, true, true], "a": 5.952092400851683, "b": 5.63205257, "c": 8.111050801397871, "alpha": 90.0, "beta": 102.83344818812196, "gamma": 90.0, "volume": 265.11050955451407}, "properties": {}, "sites": [{"species": [{"element": "Tm", "occu": 1}], "abc": [0.34675091, 0.80191345, 0.3147032900000001], "xyz": [1.4969214221469516, 4.516418706990066, 2.4888106878207186], "properties": {}, "label": "Tm"}, {"species": [{"element": "Tm", "occu": 1}], "abc": [0.65324909, 0.30191345, 0.6852967099999999], "xyz": [2.6535627582998726, 1.7003924219900666, 5.419624866890889], "properties": {}, "label": "Tm"}, {"species": [{"element": "Zr", "occu": 1}], "abc": [0.18718937999999996, 0.79260242, 0.7741863800000001], "xyz": [-0.2806120601153421, 4.4639784965492195, 6.122603093565472], "properties": {}, "label": "Zr"}, {"species": [{"element": "Zr", "occu": 1}], "abc": [0.81281062, 0.29260242000000014, 0.22581361999999994], "xyz": [4.431096240562166, 1.6479522115492202, 1.7858324611461356], "properties": {}, "label": "Zr"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.53797433, 0.60323506, 0.5218982600000002], "xyz": [2.261816726015282, 3.3974515699871044, 4.127398755326124], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.46202567000000005, 0.10323506000000005, 0.47810173999999983], "xyz": [1.8886674544315416, 0.5814252849871044, 3.7810367993854834], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.07720083, 0.06678924000000003, 0.23178786000000007], "xyz": [0.04191555961639193, 0.37616051079034696, 1.8330793531745169], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.92279917, 0.5667892400000001, 0.7682121399999999], "xyz": [4.108568620830432, 3.1921867957903474, 6.07535620153709], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.05448419000000004, 0.55033484, 0.24182393000000013], "xyz": [-0.11137704691304989, 3.099514749982539, 1.9124489659920918], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.94551581, 0.0503348400000001, 0.7581760699999999], "xyz": [4.261861227359875, 0.2834884649825394, 5.995986588719515], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.54147457, 0.51107214, 0.21141258000000007], "xyz": [2.8420240313264324, 2.8783851595424, 1.6719427643853126], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.45852543, 0.011072140000000008, 0.7885874199999999], "xyz": [1.3084601491203915, 0.06235887454239984, 6.236492790326294], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.24519559000000002, 0.80310718, 0.027055410000000113], "xyz": [1.410683558898921, 4.523141857104453, 0.21396596639130086], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.75480441, 0.30310718000000003, 0.9729445899999999], "xyz": [2.7398006215479036, 1.7071155721044529, 7.694469588320306], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.13377996000000003, 0.79970966, 0.5203389100000001], "xyz": [-0.14117617435026197, 4.504006845856826, 4.115066736343884], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.86622004, 0.29970966, 0.4796610899999999], "xyz": [4.291660354797086, 1.6879805608568261, 3.7933688183677234], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.61925217, 0.99488, 0.21809967000000008], "xyz": [3.2929159769283274, 5.6032164608416, 1.7248271846988692], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.38074783, 0.49488, 0.7819003299999999], "xyz": [0.8575682035184968, 2.7871901758416, 6.183608370012738], "properties": {}, "label": "F"}]} | false | 4 | monoclinic | -13.086942 | -13.086942 | -4.227339 | 0 | true | -0.129067 | null | null | 5.8705 | 3.2107 | -2.6598 | -2.65978 | false | false | None | null | null | false | NM | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Tm3+",
"Zr4+",
"F-"
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mp-1167 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.258417199291044, 0.0, 0.0], [0.0, 4.182880501526732, 0.0], [-4.1177585202195255, 0.0, 7.112503948694419]], "pbc": [true, true, true], "a": 8.258417199291044, "b": 4.182880501526732, "c": 8.218494244752758, "alpha": 90.0, "beta": 120.06854104819978, "gamma": 90.0, "volume": 245.69413921939673}, "properties": {}, "sites": [{"species": [{"element": "C", "occu": 1}], "abc": [0.0, 0.06986766, 0.25], "xyz": [-1.0294396300548814, 0.2922480727012992, 1.7781259871736048], "properties": {}, "label": "C"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.5, 0.43013234, 0.75], "xyz": [1.0408897094808776, 1.7991921780620668, 5.334377961520815], "properties": {}, "label": "C"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.5, 0.56986766, 0.25], "xyz": [3.0997689695906407, 2.383688323464665, 1.7781259871736048], "properties": {}, "label": "C"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.0, 0.93013234, 0.75], "xyz": [-3.0883188901646443, 3.890632428825433, 5.334377961520815], "properties": {}, "label": "C"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.14829802000000003, 0.88619903, 0.29428399], "xyz": [0.012916511802109731, 3.7068646430589034, 2.093096040912549], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.35170197999999997, 0.38619903, 0.20571601], "xyz": [2.057412827733649, 1.6154243922955374, 1.4631559334346607], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.35170197999999997, 0.61380097, 0.70571601], "xyz": [-0.0014664323761133247, 2.5674561092311947, 5.01940790778187], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.14829802000000003, 0.11380097, 0.79428399], "xyz": [-2.0459627483076535, 0.4760158584678286, 5.649348015259759], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.4650460850000001, 0.2458136450000002, 0.60347829], "xyz": [1.355566716411956, 1.0282091026797149, 4.292241720576356], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.5349539149999999, 0.2458136450000002, 0.89652171], "xyz": [0.7262127025498, 1.0282091026797149, 6.376514202465273], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.03495391499999989, 0.2541863549999998, 0.39652171], "xyz": [-1.3441166369859596, 1.0632311480836512, 2.8202622281180636], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.9650460850000001, 0.2541863549999998, 0.10347828999999997], "xyz": [7.54365457616724, 1.0632311480836512, 0.735989746229146], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.64829802, 0.38619903, 0.29428399], "xyz": [4.142125111447632, 1.6154243922955374, 2.093096040912549], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.85170198, 0.88619903, 0.20571601], "xyz": [6.186621427379172, 3.7068646430589034, 1.4631559334346607], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.85170198, 0.11380097, 0.70571601], "xyz": [4.127742167269409, 0.4760158584678286, 5.01940790778187], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.64829802, 0.61380097, 0.79428399], "xyz": [2.0832458513378684, 2.5674561092311947, 5.649348015259759], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.9650460850000001, 0.7458136450000001, 0.60347829], "xyz": [5.484775316057478, 3.1196493534430805, 4.292241720576356], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.034953915, 0.7458136450000001, 0.89652171], "xyz": [-3.4029958970957215, 3.1196493534430805, 6.376514202465273], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.5349539149999999, 0.7541863549999999, 0.39652171], "xyz": [2.7850919626595627, 3.1546713988470176, 2.8202622281180636], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.465046085, 0.7541863549999999, 0.10347828999999997], "xyz": [3.414445976521718, 3.1546713988470176, 0.735989746229146], "properties": {}, "label": "F"}]} | false | 15 | monoclinic | -6.394435 | -5.557791 | -2.182874 | 0 | true | -2.182874 | null | AVAILABLE | 9.3354 | 3.8804 | -5.455 | -5.381326 | false | false | None | null | null | false | NM | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | 1.927902 | 0.295955 | 1.631947 | 1.277477 | null | [
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"F-"
] | false | 9,811 |
mp-1034309 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.39750087, 0.0, 0.0], [0.0, 8.72507472, 0.0], [0.0, 0.0, 8.81600164]], "pbc": [true, true, true], "a": 4.39750087, "b": 8.72507472, "c": 8.81600164, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 338.2569676168631}, "properties": {}, "sites": [{"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 4.36253736, 0.0], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 4.36253736, 4.40800082], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.0, 0.25339346], "xyz": [2.198750435, 0.0, 2.2339171589252746], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.0, 0.7466065399999999], "xyz": [2.198750435, 0.0, 6.582084481074725], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], 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{"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.5, 0.25347674], "xyz": [0.0, 4.36253736, 2.2346513555418532], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.5, 0.74652326], "xyz": [0.0, 4.36253736, 6.581350284458146], "properties": {}, "label": "O"}]} | false | 47 | orthorhombic | -5.972765 | -6.316265 | -2.685838 | 0.250199 | false | null | AVAILABLE | null | 0 | null | null | 8.654294 | false | true | None | AVAILABLE | AVAILABLE | true | FM | 2.833324 | 0.008376 | 2.833324 | 1 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Mg2+",
"Nb2+",
"O2-",
"Sn2+"
] | true | 12,212 |
mp-19025 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.9443700000000006, 0.0, 0.0], [0.0, 3.9443700000000006, 0.0], [0.0, 0.0, 3.9443700000000006]], "pbc": [true, true, true], "a": 3.9443700000000006, "b": 3.9443700000000006, "c": 3.9443700000000006, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 61.36672420481148}, "properties": {}, "sites": [{"species": [{"element": "La", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "La"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [1.9721850000000003, 1.9721850000000003, 1.9721850000000003], "properties": {}, "label": "Mn"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 1.9721850000000003, 1.9721850000000003], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [1.9721850000000003, 1.9721850000000003, 0.0], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [1.9721850000000003, 0.0, 1.9721850000000003], "properties": {}, "label": "O"}]} | false | 221 | cubic | -7.971443 | -8.717243 | -2.926281 | 0.206405 | false | null | AVAILABLE | AVAILABLE | 0 | null | null | 7.946828 | false | true | None | AVAILABLE | AVAILABLE | true | FM | 4.000871 | 0.065196 | 4.000871 | 1 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Mn3+",
"O2-",
"La3+"
] | false | 11,179 |
mp-2715341 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.710562772836138, 0.0, 0.0], [4.337720048972972, 7.584613966388155, 0.0], [4.28647816216602, 2.5109853353323675, 7.21622350311396]], "pbc": [true, true, true], "a": 8.710562772836138, "b": 8.737401458236445, "c": 8.760868908725588, "alpha": 60.54751412816186, "beta": 60.70702924119624, "gamma": 60.2343092713154, "volume": 476.7488697570155}, "properties": {}, "sites": [{"species": [{"element": "Na", "occu": 1}], "abc": [0.99979891, 0.5017771700000001, 0.00037394000000004463], "xyz": [10.886982941838028, 3.806725089453019, 0.002698434616754756], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.4975771900000001, 0.9945334499999999, 0.5126869099999999], "xyz": [10.845806277009048, 8.83050160753706, 3.6996633296808703], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.59969764, 0.3905938400000001, 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{"species": [{"element": "P", "occu": 1}], "abc": [0.97659441, 0.0391484900000002, 0.24671858000000005], "xyz": [9.7340559072365, 0.9164329203510342, 1.780376415650902], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.041317160000000075, 0.95759846, 0.7440690599999998], "xyz": [7.703125531416355, 9.131361152042329, 5.36936863871191], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.53038773, 0.74587315, 0.2584435499999999], "xyz": [8.963177166080351, 6.306107874705164, 1.8649864197382071], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.46437048000000003, 0.2482553000000003, 0.7355339], "xyz": [8.274640207848655, 3.7298354521497075, 5.307777016517073], "properties": {}, "label": "P"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7157254900000001, 0.5770001700000001, 0.26139072999999996], "xyz": [9.857682670371354, 5.032671837812163, 1.886253929322115], "properties": 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| 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Na+",
"Al3+",
"O2-",
"P5+",
"Si4+",
"Ta5+"
] | true | 20,012 |
mp-1174644 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.994339, 0.0, 0.0], [-1.6238820000000005, 5.670284, 0.0], [-0.8072740000000007, -0.33164800000000016, 8.79909]], "pbc": [true, true, true], "a": 4.994339, "b": 5.898229682759056, "c": 8.842265916329366, "alpha": 90.62579447632676, "beta": 95.2382376634912, "gamma": 105.98089706810802, "volume": 249.1842500143535}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.421885, 0.3621380000000001, 0.847567], "xyz": [0.834748526940999, 1.7723314067760003, 7.457818314029999], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.698469, 0.9229430000000002, 0.43653], "xyz": [1.637241123044999, 5.088574624372001, 3.8410667576999997], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.856629, 0.21648100000000012, 0.708052], "xyz": [3.3551640537409995, 0.9926847209080004, 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| 0.535 | 3.0093 | 2.4743 | 3.009336 | false | false | None | null | null | true | FM | 9.999514 | 0.040129 | 4.999757 | 4 | 6 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"O2-",
"Li+",
"Co3+",
"Mn4+"
] | true | 20,314 |
mp-1202844 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.69197, 0.0, 0.0], [0.0, 10.992893, 0.0], [-4.165037, 0.0, 14.143094999999999]], "pbc": [true, true, true], "a": 6.69197, "b": 10.992893, "c": 14.743631485844794, "alpha": 90.0, "beta": 106.40931177626999, "gamma": 90.0, "volume": 1040.4241987136031}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.14045799999999997, 0.09158, 0.829421], "xyz": [-2.514628431317, 1.0067291409399999, 11.730579997995], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.14045799999999997, 0.40842, 0.32942099999999996], "xyz": [-0.43210993131699993, 4.48971735906, 4.659032497994999], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.859542, 0.90842, 0.17057900000000004], "xyz": [5.041561431317, 9.986163859060001, 2.412515002005], "properties": {}, "label": "Li"}, {"species": [{"element": 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mp-1174108 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[2.943102, 0.0, 0.0], [-0.1088829999999999, 5.072943, 0.0], [-0.9329789999999994, -1.0924180000000003, 11.930672]], "pbc": [true, true, true], "a": 2.943102, "b": 5.074111369386565, "c": 12.016853218407428, "alpha": 95.1187475972054, "beta": 94.45288031372512, "gamma": 91.22957790654289, "volume": 178.12718414878813}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [1.0050615000000003, -0.5462090000000002, 5.965336], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.91069, 0.7984379999999999, 0.300994], "xyz": [2.3124961545000007, 3.721619199542, 3.5910606879679996], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.305068, 0.599851, 0.10138], "xyz": [0.7379472534830002, 2.9322605946530005, 1.20953152736], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.694932, 0.400149, 0.89862], "xyz": [1.1632927465170009, 1.0482644053469996, 10.721140472639998], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.08931, 0.20156200000000013, 0.699006], "xyz": [-0.41125615449999964, 0.2589058004580004, 8.339611312032], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [-0.5209309999999997, 1.9902625, 5.965336], "properties": {}, "label": "Li"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.593275, 0.6878919999999998, 0.690891], "xyz": [1.0265823001250003, 2.7348951417179994, 8.242793908752], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.406725, 0.31210800000000016, 0.30910899999999997], "xyz": [0.8746576998750002, 1.245629858282001, 3.6878780912479994], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.803836, 0.10956599999999997, 0.101554], "xyz": [2.259093715128, 0.44488265516599984, 1.211607464288], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.196164, 0.8904340000000001, 0.898446], "xyz": [-0.35785371512799946, 3.5356423448340006, 10.719064535711999], "properties": {}, "label": "Co"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.018097999999999986, 0.8442259999999999, 0.607039], "xyz": [-0.6050122387429997, 3.6195700468159995, 7.242383200208], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.445876, 0.6171589999999999, 0.389854], "xyz": [0.8813348288890003, 2.704928901965, 4.651220201887999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.824501, 0.4368379999999999, 0.205459], "xyz": [2.187337377787, 1.9916071643719997, 2.4512639384479997], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.241922, 0.23437399999999994, 0.002645], "xyz": [0.6840140483470001, 1.186076497072, 0.03155662744], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.64124, 0.011313000000000014, 0.799162], "xyz": [1.1404015695030005, -0.8156287495570003, 9.534539696864], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.981902, 0.15577400000000008, 0.392961], "xyz": [2.5062522387430004, 0.36095495318400034, 4.688288799792], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.35875999999999997, 0.988687, 0.20083799999999996], "xyz": [0.7608384304970001, 4.796153749557001, 2.3961323031359996], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.758078, 0.765626, 0.997355], "xyz": [1.2172259516530008, 2.7944485029279997, 11.899115372559999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.17549899999999996, 0.5631620000000002, 0.7945409999999999], "xyz": [-0.28609737778699956, 1.9889178356280008, 9.479408061551998], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5541240000000001, 0.3828410000000001, 0.6101460000000001], "xyz": [1.0199051711110005, 1.2755960980350003, 7.279451798112], "properties": {}, "label": "O"}]} | false | 2 | triclinic | -5.466067 | -6.137167 | -1.661675 | 0.100667 | false | null | AVAILABLE | null | 0.0815 | 2.8489 | 2.7674 | 2.736892 | false | false | None | null | AVAILABLE | true | FM | 4.192009 | 0.023534 | 2.096005 | 4 | 7 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Li+",
"Co3+",
"Co4+",
"O2-"
] | true | 17,353 |
mp-1517911 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.13252823, 0.0, 0.0], [0.0, 8.04264958, 0.0], [0.0, 0.0, 8.14635418]], "pbc": [true, true, true], "a": 8.13252823, "b": 8.04264958, "c": 8.14635418, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 532.8291968185061}, "properties": {}, "sites": [{"species": [{"element": "Nd", "occu": 1}], "abc": [0.5, 0.5, 0.5316387999999999], "xyz": [4.066264115, 4.02132479, 4.330917960630183], "properties": {}, "label": "Nd"}, {"species": [{"element": "Nd", "occu": 1}], "abc": [0.5, 0.0, 0.031638799999999856], "xyz": [4.066264115, 0.0, 0.2577408706301828], "properties": {}, "label": "Nd"}, {"species": [{"element": "Eu", "occu": 1}], "abc": [0.0, 0.5, 0.98439684], "xyz": [0.0, 4.02132479, 8.01924531231279], "properties": {}, "label": "Eu"}, {"species": [{"element": "Eu", "occu": 1}], "abc": [0.0, 0.0, 0.48439684000000005], "xyz": [0.0, 0.0, 3.946068222312791], "properties": {}, 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mp-21316 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.4089414, 0.0, 0.0], [0.0, 3.78499997, 0.0], [0.0, 0.0, 7.28215802]], "pbc": [true, true, true], "a": 6.4089414, "b": 3.78499997, "c": 7.28215802, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 176.64944599937257}, "properties": {}, "sites": [{"species": [{"element": "Ta", "occu": 1}], "abc": [0.52407576, 0.75, 0.82841531], "xyz": [3.3587708350004637, 2.8387499775, 6.032651193607286], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.97592424, 0.25, 0.32841531], "xyz": [6.2546412649995355, 0.9462499925, 2.3915721836072863], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.024075760000000113, 0.75, 0.67158469], "xyz": [0.15430013500046472, 2.8387499775, 4.890585836392714], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.47592424, 0.25, 0.17158468999999998], "xyz": [3.050170564999536, 0.9462499925, 1.2495068263927136], "properties": {}, "label": "Ta"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.23192676, 0.25, 0.87590966], "xyz": [1.486405013931864, 0.9462499925, 6.378512555364473], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.73192676, 0.25, 0.62409034], "xyz": [4.690875713931864, 0.9462499925, 4.544724474635526], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.76807324, 0.75, 0.12409033999999997], "xyz": [4.922536386068136, 2.8387499775, 0.9036454646355265], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.26807324, 0.75, 0.37590966000000003], "xyz": [1.7180656860681358, 2.8387499775, 2.7374335453644734], "properties": {}, "label": "Si"}, {"species": [{"element": "Ir", "occu": 1}], "abc": [0.855003, 0.25, 0.9344957], "xyz": [5.479664123824199, 0.9462499925, 6.805145356410514], "properties": {}, "label": "Ir"}, {"species": [{"element": "Ir", "occu": 1}], "abc": [0.35500299999999996, 0.25, 0.5655043], "xyz": [2.2751934238241995, 0.9462499925, 4.118091673589485], "properties": {}, "label": "Ir"}, {"species": [{"element": "Ir", "occu": 1}], "abc": [0.644997, 0.75, 0.43449570000000004], "xyz": [4.1337479761758, 2.8387499775, 3.164066346410514], "properties": {}, "label": "Ir"}, {"species": [{"element": "Ir", "occu": 1}], "abc": [0.14499700000000004, 0.75, 0.06550429999999996], "xyz": [0.9292772761758002, 2.8387499775, 0.4770126635894857], "properties": {}, "label": "Ir"}]} | false | 62 | orthorhombic | -37.454205 | -37.454205 | -0.879221 | 0 | true | -0.1727 | null | AVAILABLE | 0 | null | null | 9.011249 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0 | 0 | 0 | 0 | 0 | null | AVAILABLE | AVAILABLE | 0.191 | 0.291 | null | null | null | null | null | [] | false | 3,322 |
mp-29410 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[15.9557133356899, 0.0, 0.0], [0.0, 6.458315565464468, 0.0], [0.0, 0.0, 6.89946613]], "pbc": [true, true, true], "a": 15.9557133356899, "b": 6.458315565464468, "c": 6.89946613, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 710.9695056595641}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.7681668899999998, 0.0, 0.0], "xyz": [12.256650690808433, 0.0, 0.0], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7318331100000002, 0.5, 0.5], "xyz": [11.676919312726417, 3.229157782732234, 3.449733065], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7318331100000002, 0.5, 0.0], "xyz": [11.676919312726417, 3.229157782732234, 0.0], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7681668899999998, 0.0, 0.5], "xyz": 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mp-621348 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.673972, 0.0, 0.0], [0.0, 6.673972, 0.0], [0.0, 0.0, 6.673972]], "pbc": [true, true, true], "a": 6.673972, "b": 6.673972, "c": 6.673972, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 297.2714084885132}, "properties": {}, "sites": [{"species": [{"element": "Ti", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [3.336986, 0.0, 0.0], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [3.336986, 3.336986, 3.336986], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 3.336986], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 3.336986, 0.0], "properties": {}, "label": "Ti"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 3.336986, 3.336986], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [3.336986, 0.0, 3.336986], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [3.336986, 3.336986, 0.0], "properties": {}, "label": "In"}, {"species": [{"element": "Au", "occu": 1}], "abc": [0.25, 0.75, 0.75], "xyz": [1.668493, 5.005479, 5.005479], "properties": {}, "label": "Au"}, {"species": [{"element": "Au", "occu": 1}], "abc": [0.25, 0.25, 0.75], "xyz": [1.668493, 1.668493, 5.005479], "properties": {}, "label": "Au"}, {"species": [{"element": "Au", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [1.668493, 1.668493, 1.668493], "properties": {}, "label": "Au"}, {"species": [{"element": "Au", "occu": 1}], "abc": [0.25, 0.75, 0.25], "xyz": [1.668493, 5.005479, 1.668493], "properties": {}, "label": "Au"}, {"species": [{"element": "Au", "occu": 1}], "abc": [0.75, 0.75, 0.25], "xyz": [5.005479, 5.005479, 1.668493], "properties": {}, "label": "Au"}, {"species": [{"element": "Au", "occu": 1}], "abc": [0.75, 0.25, 0.25], "xyz": [5.005479, 1.668493, 1.668493], "properties": {}, "label": "Au"}, {"species": [{"element": "Au", "occu": 1}], "abc": [0.75, 0.25, 0.75], "xyz": [5.005479, 1.668493, 5.005479], "properties": {}, "label": "Au"}, {"species": [{"element": "Au", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [5.005479, 5.005479, 5.005479], "properties": {}, "label": "Au"}]} | false | 225 | cubic | -4.585352 | -4.585352 | -0.284745 | 0.064868 | false | null | AVAILABLE | AVAILABLE | 0 | null | null | 7.432236 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0.004092 | 0.000055 | 0.004092 | 0 | 0 | null | AVAILABLE | AVAILABLE | 92.569 | 0.43 | null | null | null | null | null | [] | false | 5,823 |
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"O2-",
"S6+",
"Mg2+",
"Si4+",
"Na+",
"Hf4+"
] | true | 7,385 |
mp-21269 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.086658, 0.0, 0.0], [0.0, 7.086658, 0.0], [0.0, 0.0, 3.394702]], "pbc": [true, true, true], "a": 7.086658, "b": 7.086658, "c": 3.394702, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 170.48438408739332}, "properties": {}, "sites": [{"species": [{"element": "U", "occu": 1}], "abc": [0.6716599999999999, 0.17165999999999998, 0.5], "xyz": [4.7598247122799995, 1.2164957122799998, 1.697351], "properties": {}, "label": "U"}, {"species": [{"element": "U", "occu": 1}], "abc": [0.17165999999999998, 0.3283400000000001, 0.5], "xyz": [1.2164957122799998, 2.3268332877200004, 1.697351], "properties": {}, "label": "U"}, {"species": [{"element": "U", "occu": 1}], "abc": [0.8283400000000001, 0.6716599999999999, 0.5], "xyz": [5.87016228772, 4.7598247122799995, 1.697351], "properties": {}, "label": "U"}, {"species": [{"element": "U", "occu": 1}], "abc": [0.3283400000000001, 0.8283400000000001, 0.5], "xyz": [2.3268332877200004, 5.87016228772, 1.697351], "properties": {}, "label": "U"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [3.543329, 3.543329, 0.0], "properties": {}, "label": "Al"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.8627749999999998, 0.36277499999999985, 0.0], "xyz": [6.114191355949999, 2.570862355949999, 0.0], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.36277499999999985, 0.13722500000000015, 0.0], "xyz": [2.570862355949999, 0.972466644050001, 0.0], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.6372250000000002, 0.8627749999999998, 0.0], "xyz": [4.515795644050001, 6.114191355949999, 0.0], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.13722500000000015, 0.6372250000000002, 0.0], "xyz": [0.972466644050001, 4.515795644050001, 0.0], "properties": {}, "label": "Co"}]} | false | 127 | tetragonal | -8.363391 | -38.803403 | -0.186476 | 0.097491 | false | null | AVAILABLE | AVAILABLE | 0 | null | null | 10.082651 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0.07875 | 0.000462 | 0.039375 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [] | false | 24,730 |
mp-979292 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.323613719272068, 0.0, 0.0], [-3.661806859636034, 6.342435528393846, 0.0], [0.0, 0.0, 5.876297320000001]], "pbc": [true, true, true], "a": 7.323613719272068, "b": 7.323613719272068, "c": 5.876297320000001, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 272.9513535423105}, "properties": {}, "sites": [{"species": [{"element": "Sm", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.75], "xyz": [0.0, 4.2282903522625634, 4.407222990000001], "properties": {}, "label": "Sm"}, {"species": [{"element": "Sm", "occu": 1}], "abc": [0.6666666666666667, 0.33333333333333337, 0.25], "xyz": [3.6618068596360343, 2.114145176131282, 1.4690743300000002], "properties": {}, "label": "Sm"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.16603304500000005, 0.3320660900000001, 0.25], "xyz": [0.0, 2.106107766990829, 1.4690743300000002], "properties": {}, "label": "Y"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.6679339099999999, 0.833966955, 0.25], "xyz": [1.8378640303142584, 5.289381644898431, 1.4690743300000002], "properties": {}, "label": "Y"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.16603304500000005, 0.833966955, 0.25], "xyz": [-1.8378640303142584, 5.289381644898431, 1.4690743300000002], "properties": {}, "label": "Y"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.833966955, 0.6679339099999999, 0.75], "xyz": [3.661806859636034, 4.236327761403017, 4.407222990000001], "properties": {}, "label": "Y"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.3320660900000001, 0.16603304500000005, 0.75], "xyz": [1.8239428293217754, 1.0530538834954144, 4.407222990000001], "properties": {}, "label": "Y"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.833966955, 0.16603304500000005, 0.75], "xyz": [5.499670889950292, 1.0530538834954144, 4.407222990000001], "properties": {}, "label": "Y"}]} | false | 194 | hexagonal | -22.660056 | -22.660056 | 0.008376 | 0.008376 | false | null | AVAILABLE | AVAILABLE | 0 | null | null | 3.074629 | false | true | None | AVAILABLE | AVAILABLE | true | FM | 5.028768 | 0.018424 | 2.514384 | 8 | 2 | AVAILABLE | null | null | null | null | null | null | null | null | null | [] | true | 7,235 |
mp-14653 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.1023703818161446, 0.0, 0.0], [2.150207333944727, 4.974688370111159, 0.0], [0.12207830786904796, 2.1477779744892707, 8.307703185503867]], "pbc": [true, true, true], "a": 5.1023703818161446, "b": 5.419494068514967, "c": 8.581712274329902, "alpha": 76.38617937440121, "beta": 89.1849170055022, "gamma": 66.62457252022685, "volume": 210.8719592335945}, "properties": {}, "sites": [{"species": [{"element": "Ag", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [3.6873280118149596, 3.5612331723002146, 4.153851592751933], "properties": {}, "label": "Ag"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.7352931300000001, 0.018678470000000225, 0.22827864999999986], "xyz": [3.819768342960386, 0.5832114239966161, 1.896471267787521], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.2647068699999999, 0.9813215299999998, 0.7717213500000002], "xyz": [3.5548876806695335, 6.539254920603813, 6.411231917716346], "properties": {}, "label": "Sb"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.20576407000000008, 0.7672602900000001, 0.6297443499999998], "xyz": [2.776531323650596, 5.169431886000178, 5.231729142548061], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.7942359299999999, 0.23273970999999993, 0.37025565000000016], "xyz": [4.598124699979324, 1.9530344586002522, 3.075974042955806], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.6551245900000001, 0.7624943200000001, 0.7726671099999999], "xyz": [5.076535076705511, 5.452689026450095, 6.419089011081065], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.6792432600000001, 0.7710530500000001, 0.12807057999999988], "xyz": [5.139309254536901, 4.110815811477805, 1.0639723654353268], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.3207567399999999, 0.22894694999999987, 0.8719294200000001], "xyz": [2.235346769093018, 3.011650533122625, 7.2437308200685395], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.13291489000000012, 0.7978608800000001, 0.27981646999999976], "xyz": [2.4279068348534354, 4.570092891867993, 2.324632179175445], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.8670851099999999, 0.2021391199999999, 0.7201835300000002], "xyz": [4.946749188776484, 2.5523734527324367, 5.983071006328421], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.7011867100000002, 0.7788286300000001, 0.43429878999999966], "xyz": [5.305375794732007, 4.807207103479948, 3.608025441143472], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.2988132899999998, 0.22117136999999987, 0.5657012100000003], "xyz": [2.0692802288979126, 2.3152592411204815, 4.699677744360394], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.7992067200000001, 0.24721612000000015, 0.04776450999999999], "xyz": [4.615245621926783, 1.332410719608278, 0.3968133718810312], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.20079327999999985, 0.7527838799999998, 0.95223549], "xyz": [2.7594104017031356, 5.790055624992151, 7.910889813622835], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.3448754099999999, 0.23750567999999994, 0.22733289000000012], "xyz": [2.2981209469244086, 1.6697773181503346, 1.888614174422801], "properties": {}, "label": "F"}]} | false | 2 | triclinic | -9.566544 | -4.658657 | -2.389411 | 0 | true | -0.023244 | null | AVAILABLE | 0.5398 | -1.9757 | -2.5155 | -2.448217 | false | false | None | AVAILABLE | AVAILABLE | true | FM | 1 | 0.004742 | 1 | 1 | 1 | AVAILABLE | null | null | null | null | 5.020741 | 2.380141 | 2.6406 | 1.624992 | null | [
"Sb5+",
"Ag2+",
"F-"
] | false | 4,213 |
mp-1224891 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.679018, 0.0, 0.0], [0.0, 5.679018, 0.0], [0.0, 0.0, 10.769999]], "pbc": [true, true, true], "a": 5.679018, "b": 5.679018, "c": 10.769999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 347.34588118412404}, "properties": {}, "sites": [{"species": [{"element": "Ga", "occu": 1}], "abc": [0.5, 0.0, 0.25885799999999987], "xyz": [2.839509, 0.0, 2.7879004011419988], "properties": {}, "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1}], "abc": [0.0, 0.5, 0.7411420000000002], "xyz": [0.0, 2.839509, 7.982098598858002], "properties": {}, "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.839509, 2.839509, 0.0], "properties": {}, "label": "Ga"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.0, 0.5, 0.25721699999999986], "xyz": [0.0, 2.839509, 2.7702268327829986], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.5, 0.0, 0.7427830000000002], "xyz": [2.839509, 0.0, 7.999772167217002], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Cu"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 5.3849995], "properties": {}, "label": "Si"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.754995, 0.249669, 0.3893529999999999], "xyz": [4.28763019491, 1.417874745042, 4.193331420646999], "properties": {}, "label": "Se"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.250851, 0.75377, 0.8709749999999999], "xyz": [1.424587344318, 4.28067339786, 9.380399879025], "properties": {}, "label": "Se"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.24500500000000003, 0.750331, 0.3893529999999999], "xyz": [1.3913878050900002, 4.261143254958, 4.193331420646999], "properties": {}, "label": "Se"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.7491490000000001, 0.24622999999999995, 0.8709749999999999], "xyz": [4.254430655682, 1.3983446021399997, 9.380399879025], "properties": {}, "label": "Se"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.24622999999999995, 0.250851, 0.12902500000000006], "xyz": [1.3983446021399997, 1.424587344318, 1.3895991209750007], "properties": {}, "label": "Se"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.750331, 0.754995, 0.6106470000000002], "xyz": [4.261143254958, 4.28763019491, 6.576667579353002], "properties": {}, "label": "Se"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.75377, 0.7491490000000001, 0.12902500000000006], "xyz": [4.28067339786, 4.254430655682, 1.3895991209750007], "properties": {}, "label": "Se"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.249669, 0.24500500000000003, 0.6106470000000002], "xyz": [1.417874745042, 1.3913878050900002, 6.576667579353002], "properties": {}, "label": "Se"}]} | false | 81 | tetragonal | -4.113777 | -4.36551 | -0.713876 | 0.010349 | false | null | AVAILABLE | null | 0.6881 | 3.7073 | 3.0192 | 3.707572 | true | false | None | null | null | false | NM | 0.00037 | 0.000001 | 0.00037 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Ga3+",
"Si4+",
"Se2-",
"Cu+"
] | true | 14,614 |
mp-754139 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.0192040120875205, 0.0, 0.0], [-3.0096020060437603, 5.212783585029007, 0.0], [0.0, 0.0, 15.233119602290266]], "pbc": [true, true, true], "a": 6.0192040120875205, "b": 6.01920401208752, "c": 15.233119602290266, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 477.96666700885305}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.0, 0.128418], "xyz": [0.0, 0.0, 1.9562067530869114], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.2049153333333333], "xyz": [3.0096020060437603, 1.7375945283430023, 3.1214997810098435], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.4617513333333333], "xyz": [3.0096020060437603, 1.7375945283430023, 7.033913287183666], "properties": {}, 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AVAILABLE | 0 | null | null | 4.397357 | false | true | None | AVAILABLE | AVAILABLE | true | FM | 8.005146 | 0.050245 | 8.005146 | 3 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Cr4+",
"Te2+",
"Li+",
"O2-"
] | true | 16,439 |
mp-1104136 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[13.01662437959235, 0.0, 0.0], [-6.508312189796175, 11.272727384246833, 0.0], [0.0, 0.0, 5.669895827308205]], "pbc": [true, true, true], "a": 13.01662437959235, "b": 13.01662437959235, "c": 5.669895827308205, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 831.9600198377972}, "properties": {}, "sites": [{"species": [{"element": "Er", "occu": 1}], "abc": [0.12369827333333316, 0.6247990466666666, 0.9042618866666667], "xyz": [-2.4562532912095527, 7.043189323010648, 5.127070698005179], "properties": {}, "label": "Er"}, {"species": [{"element": "Er", "occu": 1}], "abc": [0.041867619999999994, 0.8322325599999998, 0.23759522], "xyz": [-4.871454231785767, 9.381530769173843, 1.347140146466375], "properties": {}, "label": "Er"}, {"species": [{"element": "Er", "occu": 1}], "abc": [0.8344341066666667, 0.5429683933333335, 0.5709285533333333], "xyz": [7.32770752299532, 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mp-1217256 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.813246, 0.0, 0.0], [0.0, 10.089772, 0.0], [-1.9180120000000005, 0.0, 6.132933]], "pbc": [true, true, true], "a": 5.813246, "b": 10.089772, "c": 6.425856924538003, "alpha": 90.0, "beta": 107.36653889058832, "gamma": 90.0, "volume": 359.7230559333301}, "properties": {}, "sites": [{"species": [{"element": "Ti", "occu": 1}], "abc": [0.0, 0.16794399999999998, 0.5], "xyz": [-0.9590060000000002, 1.6945166687679998, 3.0664665], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.5, 0.332056, 0.5], "xyz": [1.947617, 3.350369331232, 3.0664665], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.5, 0.667944, 0.5], "xyz": [1.947617, 6.739402668768, 3.0664665], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.0, 0.832056, 0.5], "xyz": [-0.9590060000000002, 8.395255331232, 3.0664665], "properties": {}, "label": "Ti"}, {"species": [{"element": "Cr", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [1.947617, 0.0, 3.0664665], "properties": {}, "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [-0.9590060000000002, 5.044886, 3.0664665], "properties": {}, "label": "Cr"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.0, 0.336287, 0.0], "xyz": [0.0, 3.393059156564, 0.0], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.5, 0.163713, 0.0], "xyz": [2.906623, 1.651826843436, 0.0], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.906623, 5.044886, 0.0], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.5, 0.836287, 0.0], "xyz": [2.906623, 8.437945156564, 0.0], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.0, 0.663713, 0.0], "xyz": [0.0, 6.696712843436, 0.0], "properties": {}, "label": "In"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.604994, 0.331057, 0.818341], "xyz": [1.947391092432, 3.3402896490039997, 5.0188305241530005], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.10499400000000003, 0.168943, 0.818341], "xyz": [-0.9592319075680001, 1.704596350996, 5.0188305241530005], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.615603, 0.0, 0.83123], "xyz": [1.9843425625779998, 0.0, 5.09787789759], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.39500599999999997, 0.331057, 0.18165900000000001], "xyz": [1.947842907568, 3.3402896490039997, 1.1141024758470002], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.895006, 0.168943, 0.18165900000000001], "xyz": [4.854465907568, 1.704596350996, 1.1141024758470002], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.384397, 0.0, 0.16876999999999998], "xyz": [1.9108914374220003, 0.0, 1.0350551024099999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.10499400000000003, 0.8310569999999999, 0.818341], "xyz": [-0.9592319075680001, 8.385175649004, 5.0188305241530005], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.604994, 0.6689430000000001, 0.818341], "xyz": [1.947391092432, 6.749482350996001, 5.0188305241530005], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.11560300000000012, 0.5, 0.83123], "xyz": [-0.9222804374219996, 5.044886, 5.09787789759], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.895006, 0.8310569999999999, 0.18165900000000001], "xyz": [4.854465907568, 8.385175649004, 1.1141024758470002], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.39500599999999997, 0.6689430000000001, 0.18165900000000001], "xyz": [1.947842907568, 6.749482350996001, 1.1141024758470002], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.884397, 0.5, 0.16876999999999998], "xyz": [4.817514437422, 5.044886, 1.0350551024099999], "properties": {}, "label": "O"}]} | false | 12 | monoclinic | -6.431124 | -6.941208 | -1.654946 | 0.728446 | false | null | AVAILABLE | null | 0 | 6.4785 | 6.5117 | 6.478776 | false | true | None | null | AVAILABLE | true | FM | 5.346432 | 0.029725 | 5.346432 | 3 | 2 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
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mp-1222023 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.20373918, 0.0, 0.0], [0.0, 5.1513189, 0.0], [0.0, 0.0, 8.77215882]], "pbc": [true, true, true], "a": 8.20373918, "b": 5.1513189, "c": 8.77215882, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 370.7121044578183}, "properties": {}, "sites": [{"species": [{"element": "Mg", "occu": 1}], "abc": [0.6795007, 0.5, 0.16833984999999999], "xyz": [5.574446515427425, 2.57565945, 1.4767038999349769], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.79719343, 0.5, 0.83743289], "xyz": [6.539966975729587, 2.57565945, 7.346094312171589], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.20280657000000002, 0.5, 0.83743289], "xyz": [1.6637722042704126, 2.57565945, 7.346094312171589], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.32049930000000004, 0.5, 0.16833984999999999], "xyz": [2.6292926645725743, 2.57565945, 1.4767038999349769], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.6795007, 0.0, 0.66833985], "xyz": [5.574446515427425, 0.0, 5.862783309934977], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.79719343, 0.0, 0.3374328900000001], "xyz": [6.539966975729587, 0.0, 2.9600149021715905], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.20280657000000002, 0.0, 0.3374328900000001], "xyz": [1.6637722042704126, 0.0, 2.9600149021715905], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.32049930000000004, 0.0, 0.66833985], "xyz": [2.6292926645725743, 0.0, 5.862783309934977], "properties": {}, "label": "Mg"}, {"species": [{"element": "Ga", "occu": 1}], "abc": [0.5, 0.5, 0.66244075], "xyz": [4.10186959, 2.57565945, 5.811035467839915], "properties": {}, "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1}], "abc": [0.0, 0.25145306500000003, 0.085667795], "xyz": [0.0, 1.2953149261974286, 0.7514915034992019], "properties": {}, "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1}], "abc": [0.0, 0.748546935, 0.085667795], "xyz": [0.0, 3.8560039738025713, 0.7514915034992019], "properties": {}, "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1}], "abc": [0.0, 0.5, 0.33228570999999996], "xyz": [0.0, 2.57565945, 2.9148630217364615], "properties": {}, "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1}], "abc": [0.5, 0.0, 0.16244075000000002], "xyz": [4.10186959, 0.0, 1.4249560578399152], "properties": {}, "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1}], "abc": [0.0, 0.751453065, 0.585667795], "xyz": [0.0, 3.8709743761974282, 5.137570913499202], "properties": {}, "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1}], "abc": [0.0, 0.24854693500000002, 0.585667795], "xyz": [0.0, 1.2803445238025715, 5.137570913499202], "properties": {}, "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1}], "abc": [0.0, 0.0, 0.83228571], "xyz": [0.0, 0.0, 7.300942431736462], "properties": {}, "label": "Ga"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.75103158, 0.5, 0.49945004000000004], "xyz": [6.161267198263304, 2.57565945, 4.381255073535353], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.24896841999999997, 0.5, 0.49945004000000004], "xyz": [2.0424719817366954, 2.57565945, 4.381255073535353], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.5, 0.747311855, 0.911938695], "xyz": [4.10186959, 3.8496416828555593, 7.99967106664354], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.5, 0.25268814500000003, 0.911938695], "xyz": [4.10186959, 1.3016772171444406, 7.99967106664354], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.75103158, 0.0, 0.99945004], "xyz": [6.161267198263304, 0.0, 8.767334483535352], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.24896841999999997, 0.0, 0.99945004], "xyz": [2.0424719817366954, 0.0, 8.767334483535352], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.5, 0.24731185499999997, 0.4119386949999999], "xyz": [4.10186959, 1.2739822328555592, 3.613591656643539], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.5, 0.752688145, 0.4119386949999999], "xyz": [4.10186959, 3.8773366671444403, 3.613591656643539], "properties": {}, "label": "Cu"}]} | false | 38 | orthorhombic | -8.99071 | -3.083195 | -0.163937 | 0 | true | -0.007961 | null | null | 0 | null | null | 5.148245 | false | true | None | null | null | false | NM | 0.000001 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [] | true | 13,574 |
mp-729044 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.915319000000002, 0.0, 0.0], [0.0, 10.623679, 0.0], [0.0, 0.0, 12.325318]], "pbc": [true, true, true], "a": 8.915319000000002, "b": 10.623679, "c": 12.325318, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 1167.3738491046993}, "properties": {}, "sites": [{"species": [{"element": "Na", "occu": 1}], "abc": [0.7378739999999997, 0.4118249999999999, 0.33882099999999993], "xyz": [6.578382091805999, 4.375096604174998, 4.176076570077999], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.2378739999999997, 0.08817500000000011, 0.6611790000000001], "xyz": [2.1207225918059978, 0.9367428958250011, 8.149241429922], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.2621260000000003, 0.9118249999999999, 0.16117900000000007], "xyz": [2.3369369081940032, 9.686936104174999, 1.9865824299220007], "properties": {}, 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mp-1224646 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.916527, 0.0, 0.0], [0.0, 7.164376, 0.0], [0.0, 0.0, 8.611351]], "pbc": [true, true, true], "a": 4.916527, "b": 7.164376, "c": 8.611351, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 303.3249190616337}, "properties": {}, "sites": [{"species": [{"element": "Gd", "occu": 1}], "abc": [0.501514, 0.888628, 0.337646], "xyz": [2.4657071218780002, 6.3664651161279995, 2.907588219746], "properties": {}, "label": "Gd"}, {"species": [{"element": "Gd", "occu": 1}], "abc": [0.498486, 0.388628, 0.162354], "xyz": [2.450819878122, 2.7842771161279996, 1.398087280254], "properties": {}, "label": "Gd"}, {"species": [{"element": "Gd", "occu": 1}], "abc": [0.0015140000000000153, 0.611372, 0.662354], "xyz": [0.0074436218780000755, 4.380098883872, 5.703762780254], "properties": {}, "label": "Gd"}, {"species": [{"element": "Gd", "occu": 1}], "abc": [0.998486, 0.11137200000000003, 0.837646], 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AVAILABLE | null | null | null | null | null | null | null | null | null | [
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"O2-"
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mp-1105243 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.358813246373212, 0.0, 0.0], [0.0, 5.453629743813289, 0.0], [-5.3593187717825606, 0.0, 7.830921398673215]], "pbc": [true, true, true], "a": 5.358813246373212, "b": 5.453629743813289, "c": 9.489237464084193, "alpha": 90.0, "beta": 124.3869221292911, "gamma": 90.0, "volume": 228.8585471935077}, "properties": {}, "sites": [{"species": [{"element": "Mn", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [2.679406623186606, 0.0, 0.0], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.7442845000000003, 0.045416000000000345, 0.7443050000000002], "xyz": [-0.0004861207613551244, 0.2476820484450262, 5.828593951639469], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.25571549999999965, 0.9545839999999997, 0.2556949999999998], "xyz": [-1.9404647993326307e-05, 5.205947695368263, 2.002327447033746], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [-0.00025276270467422535, 2.7268148719066443, 3.9154606993366077], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.7442845000000003, 0.45458399999999966, 0.24430500000000022], "xyz": [2.679173265129925, 2.479132823461618, 1.9131332523028615], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.25571549999999965, 0.5454160000000003, 0.7556949999999998], "xyz": [-2.6796787905392736, 2.9744969203516707, 5.917788146370354], "properties": {}, "label": "Mn"}, {"species": [{"element": "Re", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 2.7268148719066443, 0.0], "properties": {}, "label": "Re"}, {"species": [{"element": "Re", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [-2.6796593858912803, 0.0, 3.9154606993366077], "properties": {}, "label": "Re"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.23372150000000008, 0.20144400000000018, 0.074907], "xyz": [0.851019378924301, 1.0986009901127252, 0.5865908292104145], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.23372150000000008, 0.2985559999999998, 0.5749070000000001], "xyz": [-1.8286400069669797, 1.6282138817939191, 4.502051528547023], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7662784999999999, 0.7985559999999998, 0.9250929999999999], "xyz": [-0.8515249043336492, 4.355028753700563, 7.2443305694628], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7662784999999999, 0.7014440000000002, 0.425093], "xyz": [1.8281344815576306, 3.8254158620193692, 3.328869870126193], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.36449650000000006, 0.671211, 0.05621100000000001], "xyz": [1.6520160049760042, 3.660536273974661, 0.4401839227408202], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.36449650000000006, 0.828789, 0.556211], "xyz": [-1.027643380915276, 4.519908341745271, 4.355644622077428], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6355035, 0.328789, 0.943789], "xyz": [-1.6525215303853522, 1.7930934698386274, 7.390737475932395], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6355035, 0.171211, 0.443789], "xyz": [1.027137855505928, 0.933721402068017, 3.4752767765957873], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8877595000000003, 0.07159300000000035, 0.266691], "xyz": [3.3280552856281984, 0.3904417142488267, 2.0884362587335588], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8877595000000003, 0.42840699999999965, 0.766691], "xyz": [0.6483958997369177, 2.3363731576578175, 6.003896958070166], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.11224049999999974, 0.9284069999999996, 0.733309], "xyz": [-3.3285608110375464, 5.063188029564462, 5.742485139939657], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.11224049999999974, 0.5715930000000004, 0.233309], "xyz": [-0.6489014251462663, 3.117256586155471, 1.8270244406030491], "properties": {}, "label": "O"}]} | false | 14 | monoclinic | -8.054625 | -8.967225 | -2.00245 | 0.081121 | false | null | AVAILABLE | AVAILABLE | 0 | null | null | 4.236108 | false | true | None | AVAILABLE | AVAILABLE | true | FiM | 2.005674 | 0.008764 | 1.002837 | 8 | 8 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Mn2+",
"Re6+",
"O2-"
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mp-1032583 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.61312992, 0.0, 0.0], [0.0, 4.61312992, 0.0], [0.0, 0.0, 9.18475915]], "pbc": [true, true, true], "a": 4.61312992, "b": 4.61312992, "c": 9.18475915, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 195.4605624250101}, "properties": {}, "sites": [{"species": [{"element": "Sr", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 4.592379575], "properties": {}, "label": "Sr"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Y"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.30656496, 2.30656496, 0.0], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.30656496, 2.30656496, 4.592379575], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.5, 0.25362163], "xyz": [0.0, 2.30656496, 2.3294535867804145], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.5, 0.74637837], "xyz": [0.0, 2.30656496, 6.855305563219585], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.0, 0.25362163], "xyz": [2.30656496, 0.0, 2.3294535867804145], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.0, 0.74637837], "xyz": [2.30656496, 0.0, 6.855305563219585], "properties": {}, "label": "Mg"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.0, 0.23941487], "xyz": [0.0, 0.0, 2.1989679178785604], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.0, 0.7605851299999999], "xyz": [0.0, 0.0, 6.985791232121438], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.5, 0.24897769], "xyz": [2.30656496, 2.30656496, 2.2868001163733633], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.5, 0.75102231], "xyz": [2.30656496, 2.30656496, 6.897959033626636], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 2.30656496, 0.0], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 2.30656496, 4.592379575], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [2.30656496, 0.0, 0.0], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [2.30656496, 0.0, 4.592379575], "properties": {}, "label": "O"}]} | false | 123 | tetragonal | -6.038647 | -6.382147 | -2.781994 | 0.308577 | false | null | AVAILABLE | null | 0 | null | null | 7.821182 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0.082886 | 0.000424 | 0.082886 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [] | true | 20,609 |
mp-998422 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.591093170511821, 0.0, 0.0], [-2.7955465852559107, 4.842028720588917, 0.0], [0.0, 0.0, 13.408340825855804]], "pbc": [true, true, true], "a": 5.591093170511821, "b": 5.591093170511821, "c": 13.408340825855804, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 362.99373651574297}, "properties": {}, "sites": [{"species": [{"element": "Cu", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.16666666666666666], "xyz": [0.0, 3.2280191470592783, 2.2347234709759674], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.3333333333333333], "xyz": [2.7955465852559107, 1.6140095735296391, 4.469446941951935], "properties": {}, "label": "Cu"}, {"species": 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"Ag+",
"Cu2+",
"F-"
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mp-1041448 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.758798, 0.0, 0.0], [0.0, 9.008756, 0.0], [-0.26761799999999997, 0.0, 13.195284]], "pbc": [true, true, true], "a": 6.758798, "b": 9.008756, "c": 13.197997546392406, "alpha": 90.0, "beta": 91.16187571764502, "gamma": 90.0, "volume": 803.439229350443}, "properties": {}, "sites": [{"species": [{"element": "Ca", "occu": 1}], "abc": [0.8768689999999999, 0.16510199999999994, 0.04648099999999999], "xyz": [5.9141412912039995, 1.4873636331119995, 0.6133299956039998], "properties": {}, "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.1231310000000001, 0.834898, 0.953519], "xyz": [0.5770387087960007, 7.5213923668880005, 12.581954004396], "properties": {}, "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.1231310000000001, 0.665102, 0.453519], "xyz": [0.7108477087960007, 5.9917416331119995, 5.984312004396], "properties": {}, "label": "Ca"}, 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-6.489417 | -7.404802 | -1.903769 | 0.068476 | false | null | AVAILABLE | AVAILABLE | 1.3139 | 3.9414 | 2.6275 | 2.82835 | true | false | None | AVAILABLE | AVAILABLE | false | NM | 0.001537 | 0.000002 | 0.000384 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Ca2+",
"Mo5+",
"Cu2+",
"O2-"
] | true | 717 |
mp-1245655 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.869008, 0.0, 0.0], [0.0, 3.869008, 0.0], [0.0, 0.0, 8.486532]], "pbc": [true, true, true], "a": 3.869008, "b": 3.869008, "c": 8.486532, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 127.03678919047208}, "properties": {}, "sites": [{"species": [{"element": "Zr", "occu": 1}], "abc": [0.0, 0.5, 0.60755], "xyz": [0.0, 1.934504, 5.1559925166000005], "properties": {}, "label": "Zr"}, {"species": [{"element": "Zr", "occu": 1}], "abc": [0.5, 0.0, 0.39244999999999997], "xyz": [1.934504, 0.0, 3.3305394834], "properties": {}, "label": "Zr"}, {"species": [{"element": "Cd", "occu": 1}], "abc": [0.0, 0.5, 0.115631], "xyz": [0.0, 1.934504, 0.981306181692], "properties": {}, "label": "Cd"}, {"species": [{"element": "Cd", "occu": 1}], "abc": [0.5, 0.0, 0.884369], "xyz": [1.934504, 0.0, 7.505225818308], "properties": {}, "label": "Cd"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 4.243266], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [1.934504, 1.934504, 4.243266], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.0, 0.5, 0.853664], "xyz": [0.0, 1.934504, 7.244646853248], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.5, 0.0, 0.14633600000000002], "xyz": [1.934504, 0.0, 1.2418851467520002], "properties": {}, "label": "N"}]} | false | 129 | tetragonal | -7.048527 | -16.071601 | -0.793531 | 0.287026 | false | null | AVAILABLE | null | 0.5025 | 3.006 | 2.5035 | 2.474533 | false | false | None | null | null | false | NM | 0.00179 | 0.000014 | 0.000895 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"N3-",
"Zr4+",
"Cd2+"
] | true | 19,117 |
mp-1226945 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.83789, 0.0, 0.0], [0.0, 5.83789, 0.0], [0.0, 0.0, 11.502816]], "pbc": [true, true, true], "a": 5.83789, "b": 5.83789, "c": 11.502816, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 392.0270079815303}, "properties": {}, "sites": [{"species": [{"element": "Cd", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Cd"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.918945, 2.918945, 5.751408], "properties": {}, "label": "Fe"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.5, 0.0, 0.254149], "xyz": [2.918945, 0.0, 2.923429183584], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.0, 0.5, 0.745851], "xyz": [0.0, 2.918945, 8.579386816416], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.0, 0.5, 0.254149], "xyz": [0.0, 2.918945, 2.923429183584], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.5, 0.0, 0.745851], "xyz": [2.918945, 0.0, 8.579386816416], "properties": {}, "label": "Cu"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.918945, 2.918945, 0.0], "properties": {}, "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 5.751408], "properties": {}, "label": "Sn"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.74724, 0.74724, 0.143362], "xyz": [4.3623049236, 4.3623049236, 1.6490667073919998], "properties": {}, "label": "Se"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.2657489999999999, 0.2657489999999999, 0.630965], "xyz": [1.5514134296099993, 1.5514134296099993, 7.25787429744], "properties": {}, "label": "Se"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.25276, 0.25276, 0.143362], "xyz": [1.4755850763999998, 1.4755850763999998, 1.6490667073919998], "properties": {}, "label": "Se"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.7342510000000001, 0.7342510000000001, 0.630965], "xyz": [4.2864765703900005, 4.2864765703900005, 7.25787429744], "properties": {}, "label": "Se"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.7342510000000001, 0.2657489999999999, 0.369035], "xyz": [4.2864765703900005, 1.5514134296099993, 4.244941702559999], "properties": {}, "label": "Se"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.25276, 0.74724, 0.856638], "xyz": [1.4755850763999998, 4.3623049236, 9.853749292607999], "properties": {}, "label": "Se"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.2657489999999999, 0.7342510000000001, 0.369035], "xyz": [1.5514134296099993, 4.2864765703900005, 4.244941702559999], "properties": {}, "label": "Se"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.74724, 0.25276, 0.856638], "xyz": [4.3623049236, 1.4755850763999998, 9.853749292607999], "properties": {}, "label": "Se"}]} | false | 111 | tetragonal | -4.164178 | -4.400178 | -0.536847 | 0.032373 | false | null | AVAILABLE | null | 0 | null | null | 3.554097 | false | true | None | null | null | true | FM | 4.036188 | 0.010296 | 4.036188 | 1 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Se2-",
"Fe2+",
"Cd2+",
"Cu2+",
"Sn2+"
] | true | 17,586 |
mp-1234668 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.913474117857369, 0.0, 0.0], [0.4871000217293032, 6.247627867105427, 0.0], [0.20244407287010638, 0.2501525030693116, 8.20807986711642]], "pbc": [true, true, true], "a": 5.913474117857369, "b": 6.266587619829551, "c": 8.21438585546077, "alpha": 88.1503718606266, "beta": 88.58779881141885, "gamma": 85.54191889865021, "volume": 303.24903485005325}, "properties": {}, "sites": [{"species": [{"element": "Sr", "occu": 1}], "abc": [0.596671, 0.45569400000000004, 0.2522509999999999], "xyz": [3.801433792503544, 2.9101077523244774, 2.070496354559983], "properties": {}, "label": "Sr"}, {"species": [{"element": "Sr", "occu": 1}], "abc": [0.862459, 0.907052, 0.23442199999999994], "xyz": [5.589411367573112, 5.725564602188225, 1.9241544986091648], "properties": {}, "label": "Sr"}, {"species": [{"element": "Sr", "occu": 1}], "abc": [0.958589, 0.03815400000000002, 0.72015], "xyz": [5.832966154469245, 0.4185193187269053, 5.911048716303889], "properties": {}, "label": "Sr"}, {"species": [{"element": "Sr", "occu": 1}], "abc": [0.514511, 0.497988, 0.7655949999999999], "xyz": [3.440107617442834, 3.302759211871447, 6.284064905864994], "properties": {}, "label": "Sr"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.035833000000000004, 0.548902, 0.5215229999999998], "xyz": [0.5848469344078775, 3.5597957153681197, 4.280702436538155], "properties": {}, "label": "Y"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.432646, 0.973595, 0.9825579999999999], "xyz": [3.231592112201166, 6.328448596385285, 8.064914538074174], "properties": {}, "label": "Y"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.17186199999999996, 0.24608600000000003, 0.24629399999999996], "xyz": [1.1860307452739502, 1.5990648118954593, 2.021600822791571], "properties": {}, "label": "Mg"}, {"species": [{"element": "Ru", "occu": 1}], "abc": [0.011734000000000022, 0.5086660000000001, 0.9973839999999999], "xyz": [0.5190744041273745, 3.427453980770332, 8.186607530184043], "properties": {}, "label": "Ru"}, {"species": [{"element": "Ru", "occu": 1}], "abc": [0.49648899999999996, 0.012387000000000037, 0.5008179999999999], "xyz": [3.043396194956709, 0.20267024267200162, 4.11075414288951], "properties": {}, "label": "Ru"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.536693, 0.07731100000000002, 0.737591], "xyz": [3.3606992806674736, 0.6675205929251844, 6.054205837266267], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.961576, 0.430064, 0.7683219999999998], "xyz": [6.051281207053515, 2.8790775025020476, 6.30644833966262], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.428261, 0.993374, 0.2549029999999999], "xyz": [3.0679864376798482, 6.269995708347863, 2.092264182367576], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.038296, 0.549893, 0.24796299999999993], "xyz": [0.5445139367073477, 3.4975553958447803, 2.035300108089788], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.782418, 0.18850699999999998, 0.45085399999999987], "xyz": [4.809903076171631, 1.290503842963254, 3.7006456404089048], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.325457, 0.33327799999999996, 0.024089999999999993], "xyz": [2.091798144732845, 2.088223094092102, 0.19773264399883447], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.243035, 0.815755, 0.5543399999999999], "xyz": [1.9467583078140682, 5.235203209282029, 4.550066993537316], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.701181, 0.699365, 0.0010609999999999997], "xyz": [4.487291195291378, 4.369637675083943, 0.008708772739010518], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.16369699999999998, 0.77567, 0.9378299999999999], "xyz": [1.5357049713854383, 5.080698029631159, 7.697783541777791], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.707617, 0.741257, 0.5074299999999999], "xyz": [4.648267311559355, 4.758032774519429, 4.165025966970884], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.894639, 0.23018400000000006, 0.07955599999999997], "xyz": [5.4186528433887915, 1.4580051054959782, 0.6530020019083136], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.303007, 0.289319, 0.4728759999999999], "xyz": [2.0284822866188326, 1.9258485619244787, 3.8814039752425433], "properties": {}, "label": "O"}]} | false | 1 | triclinic | -7.032526 | -7.425097 | -2.692034 | 0.184906 | false | null | AVAILABLE | null | 0 | null | null | 4.006839 | false | true | None | null | null | true | FM | 4.004113 | 0.013204 | 4.004113 | 2 | 2 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Ru4+",
"Sr2+",
"Mg2+",
"Y3+",
"O2-"
] | true | 5,495 |
mp-1208303 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.562863637747205, 0.0, 0.0], [-3.7814318188736027, 6.549632035646671, 0.0], [0.0, 0.0, 3.9355828]], "pbc": [true, true, true], "a": 7.562863637747205, "b": 7.5628636377472045, "c": 3.9355828, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 194.94505594449527}, "properties": {}, "sites": [{"species": [{"element": "Tb", "occu": 1}], "abc": [0.59576487, 0.0, 0.0], "xyz": [4.505688471970191, 0.0, 0.0], "properties": {}, "label": "Tb"}, {"species": [{"element": "Tb", "occu": 1}], "abc": [0.0, 0.59576487, 0.0], "xyz": [-2.2528442359850955, 3.9020406782648744, 0.0], "properties": {}, "label": "Tb"}, {"species": [{"element": "Tb", "occu": 1}], "abc": [0.40423513, 0.40423513, 0.0], "xyz": [1.5285875828885072, 2.647591357381797, 0.0], "properties": {}, "label": "Tb"}, {"species": [{"element": "Cd", "occu": 1}], "abc": [0.2566573999999999, 0.0, 0.5], "xyz": [1.941064917818739, 0.0, 1.9677914], "properties": {}, "label": "Cd"}, {"species": [{"element": "Cd", "occu": 1}], "abc": [0.0, 0.2566573999999999, 0.5], "xyz": [-0.9705324589093695, 1.6810115292257815, 1.9677914], "properties": {}, "label": "Cd"}, {"species": [{"element": "Cd", "occu": 1}], "abc": [0.7433426000000001, 0.7433426000000001, 0.5], "xyz": [2.810899359964233, 4.86862050642089, 1.9677914], "properties": {}, "label": "Cd"}, {"species": [{"element": "Pd", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.5], "xyz": [0.0, 4.366421357097781, 1.9677914], "properties": {}, "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.5], "xyz": [3.7814318188736022, 2.1832106785488903, 1.9677914], "properties": {}, "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Pd"}]} | false | 189 | hexagonal | -25.498984 | -4.265194 | -0.672608 | 0 | true | -0.014594 | null | null | 0 | null | null | 3.725408 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0.000001 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [] | true | 3,997 |
mp-703272 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.502961, 0.0, 0.0], [0.20040599999999972, 6.263706000000001, 0.0], [2.048908999999999, 0.5077730000000009, 10.619362999999998]], "pbc": [true, true, true], "a": 4.502961, "b": 6.266911154569851, "c": 10.827129445775503, "alpha": 86.96615904119342, "beta": 79.09165669098736, "gamma": 88.16745831680234, "volume": 299.521510383827}, "properties": {}, "sites": [{"species": [{"element": "K", "occu": 1}], "abc": [0.02171999999999998, 0.435372, 0.927379], "xyz": [2.085170653462999, 3.197940225599001, 9.848174239576998], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.3797299999999999, 0.8848960000000001, 0.20059100000000007], "xyz": [2.2982405535249995, 5.644583078419002, 2.1301486435330004], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.8232449999999999, 0.297133, 0.47978900000000013], "xyz": [4.749631364643999, 2.104777654795001, 5.095053554407], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.22662199999999988, 0.6828250000000001, 0.6052080000000001], "xyz": [2.397328372763999, 4.5843233312340015, 6.426923442504], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.617004, 0.09726100000000026, 0.75349], "xyz": [4.341669079219999, 0.9918161870360025, 8.001583826869998], "properties": {}, "label": "K"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.797945, 0.818695, 0.39496700000000007], "xyz": [4.566438046318, 5.328618362161, 4.194297946021], "properties": {}, "label": "N"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.630473, 0.6580810000000001, 0.3692540000000001], "xyz": [3.7274465553249994, 4.309523119528002, 3.9212422652020003], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8229519999999999, 0.990322, 0.31425100000000006], "xyz": [4.5480589337629995, 6.362654026355002, 3.337145442113], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.762262, 0.8619560000000002, 0.5185520000000001], "xyz": [4.667643071685999, 5.662345673632002, 5.5066919223760005], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.12945599999999993, 0.30407000000000006, 0.7091510000000001], "xyz": [2.096858637894999, 2.264692814143001, 7.530731890813], "properties": {}, "label": "O"}]} | false | 1 | triclinic | -4.181288 | -4.456088 | -1.07567 | 0.19049 | false | null | AVAILABLE | null | 0 | null | null | 0.175018 | false | true | None | AVAILABLE | AVAILABLE | true | FM | 0.970264 | 0.003239 | 0.970264 | 1 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"N3+",
"O2-",
"K+"
] | true | 21,900 |
mp-1436 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.773530102903813, 0.0, 0.0], [0.0, 7.444833732526366, 0.0], [0.0, 0.0, 8.212623167746637]], "pbc": [true, true, true], "a": 4.773530102903813, "b": 7.444833732526366, "c": 8.212623167746637, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 291.86133492982805}, "properties": {}, "sites": [{"species": [{"element": "Eu", "occu": 1}], "abc": [0.0, 0.75, 0.54448853], "xyz": [0.0, 5.583625299394774, 4.47167911605031], "properties": {}, "label": "Eu"}, {"species": [{"element": "Eu", "occu": 1}], "abc": [0.0, 0.25, 0.45551147000000003], "xyz": [0.0, 1.8612084331315915, 3.7409440516963275], "properties": {}, "label": "Eu"}, {"species": [{"element": "Eu", "occu": 1}], "abc": [0.5, 0.25, 0.04448852999999997], "xyz": [2.3867650514519063, 1.8612084331315915, 0.36536753217699103], "properties": {}, "label": "Eu"}, {"species": [{"element": "Eu", "occu": 1}], "abc": [0.5, 0.75, 0.95551147], "xyz": [2.3867650514519063, 5.583625299394774, 7.8472556355696454], "properties": {}, "label": "Eu"}, {"species": [{"element": "Ag", "occu": 1}], "abc": [0.0, 0.94752408, 0.16305150999999996], "xyz": [0.0, 7.054159233165011, 1.3390806085620721], "properties": {}, "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1}], "abc": [0.0, 0.05247592000000001, 0.83694849], "xyz": [0.0, 0.39067449936135507, 6.873542559184565], "properties": {}, "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1}], "abc": [0.5, 0.94752408, 0.33694849000000004], "xyz": [2.3867650514519063, 7.054159233165011, 2.7672309753112465], "properties": {}, "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1}], "abc": [0.5, 0.05247592000000001, 0.66305151], "xyz": [2.3867650514519063, 0.39067449936135507, 5.44539219243539], "properties": {}, "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1}], "abc": [0.5, 0.44752408, 0.66305151], "xyz": [2.3867650514519063, 3.331742366901828, 5.44539219243539], "properties": {}, "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1}], "abc": [0.5, 0.55247592, 0.33694849000000016], "xyz": [2.3867650514519063, 4.113091365624538, 2.7672309753112474], "properties": {}, "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1}], "abc": [0.0, 0.44752408, 0.83694849], "xyz": [0.0, 3.331742366901828, 6.873542559184565], "properties": {}, "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1}], "abc": [0.0, 0.55247592, 0.16305150999999984], "xyz": [0.0, 4.113091365624538, 1.3390806085620712], "properties": {}, "label": "Ag"}]} | false | 74 | orthorhombic | -27.386488 | -27.386488 | -0.308942 | 0 | true | -0.067683 | null | AVAILABLE | 0 | null | null | 2.716156 | false | true | None | AVAILABLE | AVAILABLE | true | FM | 14.299458 | 0.097988 | 7.149729 | 2 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [] | false | 6,002 |
mp-1113852 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[9.6012, 0.0, 0.0], [0.0, 9.6012, 0.0], [0.0, 0.0, 9.6012]], "pbc": [true, true, true], "a": 9.6012, "b": 9.6012, "c": 9.6012, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 885.0678174737282}, "properties": {}, "sites": [{"species": [{"element": "Rb", "occu": 1}], "abc": [0.25, 0.25, 0.75], "xyz": [2.4003, 2.4003, 7.200900000000001], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.25, 0.75, 0.75], "xyz": [2.4003, 7.200900000000001, 7.200900000000001], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.25, 0.75, 0.25], "xyz": [2.4003, 7.200900000000001, 2.4003], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [2.4003, 2.4003, 2.4003], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.75, 0.25, 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"Tl+",
"Ta3+",
"Rb+",
"F-"
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mp-1068941 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.61324292, 0.0, 0.0], [0.0, 7.1381175, 0.0], [0.0, 0.0, 9.3855617]], "pbc": [true, true, true], "a": 3.61324292, "b": 7.1381175, "c": 9.3855617, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 242.070084618234}, "properties": {}, "sites": [{"species": [{"element": "K", "occu": 1}], "abc": [0.0, 0.5, 0.19163550999999998], "xyz": [0.0, 3.56905875, 1.7986069030159668], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.0, 0.5, 0.80836449], "xyz": [0.0, 3.56905875, 7.586954796984033], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.5, 0.0, 0.69163551], "xyz": [1.80662146, 0.0, 6.491387753015967], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.5, 0.0, 0.30836449], "xyz": [1.80662146, 0.0, 2.894173946984033], "properties": {}, "label": "K"}, {"species": [{"element": "Pd", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [1.80662146, 3.56905875, 4.69278085], "properties": {}, "label": "Pd"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.5, 0.21718346999999993, 0.0], "xyz": [1.80662146, 1.5502811279177244, 0.0], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.5, 0.7828165300000001, 0.0], "xyz": [1.80662146, 5.5878363720822755, 0.0], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.0, 0.7171834699999999, 0.5], "xyz": [0.0, 5.119339877917724, 4.69278085], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.0, 0.28281653000000007, 0.5], "xyz": [0.0, 2.0187776220822755, 4.69278085], "properties": {}, "label": "S"}]} | false | 71 | orthorhombic | -11.281722 | -11.281722 | -1.068326 | 0 | true | -0.070027 | null | AVAILABLE | 1.117 | 2.6723 | 1.5553 | 1.645741 | false | false | None | AVAILABLE | AVAILABLE | false | NM | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | 10.187615 | 4.585355 | 5.60226 | 2.366909 | null | [
"Pd2+",
"S2-",
"K+"
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mp-1197505 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.20506993, 0.0, 0.0], [0.0, 7.44727312, 0.0], [0.0, 0.0, 10.34440934]], "pbc": [true, true, true], "a": 7.20506993, "b": 7.44727312, "c": 10.34440934, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 555.0615951148031}, "properties": {}, "sites": [{"species": [{"element": "Cs", "occu": 1}], "abc": [0.49047936, 0.25, 0.12984515], "xyz": [3.533938088021644, 1.86181828, 1.343171382413701], "properties": {}, "label": "Cs"}, {"species": [{"element": "Cs", "occu": 1}], "abc": [0.9904793599999999, 0.25, 0.37015485000000004], "xyz": [7.136473053021644, 1.86181828, 3.8290332875862996], "properties": {}, "label": "Cs"}, {"species": [{"element": "Cs", "occu": 1}], "abc": [0.5095206400000001, 0.75, 0.87015485], "xyz": [3.6711318419783554, 5.585454840000001, 9.0012379575863], "properties": {}, "label": "Cs"}, {"species": [{"element": "Cs", "occu": 1}], "abc": [0.009520640000000025, 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"F-",
"Fe3+",
"Fe2+",
"Cs+"
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mp-1196278 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.729003, 0.0, 0.0], [0.0, 8.729003, 0.0], [0.0, 0.0, 11.829893]], "pbc": [true, true, true], "a": 8.729003, "b": 8.729003, "c": 11.829893, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 901.3845336967355}, "properties": {}, "sites": [{"species": [{"element": "Sm", "occu": 1}], "abc": [0.23940499999999998, 0.760595, 0.5], "xyz": [2.0897669632149998, 6.639236036785, 5.9149465], "properties": {}, "label": "Sm"}, {"species": [{"element": "Sm", "occu": 1}], "abc": [0.760595, 0.23940499999999998, 0.5], "xyz": [6.639236036785, 2.0897669632149998, 5.9149465], "properties": {}, "label": "Sm"}, {"species": [{"element": "Sm", "occu": 1}], "abc": [0.2605949999999999, 0.260595, 0.0], "xyz": [2.274734536784999, 2.2747345367850005, 0.0], "properties": {}, "label": "Sm"}, {"species": [{"element": "Sm", "occu": 1}], "abc": [0.739405, 0.739405, 0.0], "xyz": [6.4542684632150005, 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"H+",
"S6+"
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mp-1184144 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.778423319999999, 0.0, 0.0], [0.0, 6.778423319999999, 0.0], [0.0, 0.0, 6.778423319999999]], "pbc": [true, true, true], "a": 6.778423319999999, "b": 6.778423319999999, "c": 6.778423319999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 311.44837018895356}, "properties": {}, "sites": [{"species": [{"element": "Er", "occu": 1}], "abc": [0.25, 0.75, 0.75], "xyz": [1.6946058299999998, 5.0838174899999995, 5.0838174899999995], "properties": {}, "label": "Er"}, {"species": [{"element": "Er", "occu": 1}], "abc": [0.25, 0.25, 0.75], "xyz": [1.6946058299999998, 1.6946058299999998, 5.0838174899999995], "properties": {}, "label": "Er"}, {"species": [{"element": "Er", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [1.6946058299999998, 1.6946058299999998, 1.6946058299999998], "properties": {}, "label": "Er"}, {"species": [{"element": "Er", "occu": 1}], "abc": [0.25, 0.75, 0.25], "xyz": [1.6946058299999998, 5.0838174899999995, 1.6946058299999998], "properties": {}, "label": "Er"}, {"species": [{"element": "Er", "occu": 1}], "abc": [0.75, 0.75, 0.25], "xyz": [5.0838174899999995, 5.0838174899999995, 1.6946058299999998], "properties": {}, "label": "Er"}, {"species": [{"element": "Er", "occu": 1}], "abc": [0.75, 0.25, 0.25], "xyz": [5.0838174899999995, 1.6946058299999998, 1.6946058299999998], "properties": {}, "label": "Er"}, {"species": [{"element": "Er", "occu": 1}], "abc": [0.75, 0.25, 0.75], "xyz": [5.0838174899999995, 1.6946058299999998, 5.0838174899999995], "properties": {}, "label": "Er"}, {"species": [{"element": "Er", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [5.0838174899999995, 5.0838174899999995, 5.0838174899999995], "properties": {}, "label": "Er"}, {"species": [{"element": "Ru", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Ru"}, {"species": [{"element": "Ru", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 3.3892116599999995, 3.3892116599999995], "properties": {}, "label": "Ru"}, {"species": [{"element": "Ru", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [3.3892116599999995, 0.0, 3.3892116599999995], "properties": {}, "label": "Ru"}, {"species": [{"element": "Ru", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [3.3892116599999995, 3.3892116599999995, 0.0], "properties": {}, "label": "Ru"}, {"species": [{"element": "Pt", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [3.3892116599999995, 0.0, 0.0], "properties": {}, "label": "Pt"}, {"species": [{"element": "Pt", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [3.3892116599999995, 3.3892116599999995, 3.3892116599999995], "properties": {}, "label": "Pt"}, {"species": [{"element": "Pt", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 3.3892116599999995], "properties": {}, "label": "Pt"}, {"species": [{"element": "Pt", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 3.3892116599999995, 0.0], "properties": {}, "label": "Pt"}]} | false | 225 | cubic | -37.117061 | -6.967426 | -0.847183 | 0 | true | -0.005077 | null | null | 0 | null | null | 4.983073 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0.001165 | 0.000015 | 0.001165 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [] | true | 19,309 |
mp-1021897 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.752805, 0.0, 0.0], [0.0, 5.974599999999999, 0.0], [0.0, 0.0, 10.540444]], "pbc": [true, true, true], "a": 4.752805, "b": 5.974599999999999, "c": 10.540444, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 299.3075941289063}, "properties": {}, "sites": [{"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.25228300000000004, 0.41902300000000003], "xyz": [2.3764025, 1.5072900117999999, 4.416688466212], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.747717, 0.41902300000000003], "xyz": [2.3764025, 4.4673099881999985, 4.416688466212], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.7502279999999999, 0.08926199999999998], "xyz": [0.0, 4.482312208799998, 0.9408611123279998], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.2497720000000001, 0.08926199999999998], "xyz": [0.0, 1.4922877912000003, 0.9408611123279998], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.0, 0.32134300000000005], "xyz": [0.0, 0.0, 3.387097896292001], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.5, 0.324628], "xyz": [0.0, 2.9872999999999994, 3.4217232548320005], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.752283, 0.919023], "xyz": [2.3764025, 4.4945900118, 9.686910466212002], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.24771699999999996, 0.919023], "xyz": [2.3764025, 1.4800099881999995, 9.686910466212002], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.2502279999999999, 0.589262], "xyz": [0.0, 1.495012208799999, 6.211083112328], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.7497720000000001, 0.589262], "xyz": [0.0, 4.4795877912, 6.211083112328], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.5, 0.821343], "xyz": [0.0, 2.9872999999999994, 8.657319896292002], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.0, 0.824628], "xyz": [0.0, 0.0, 8.691945254832001], "properties": {}, "label": "Mg"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.5, 0.0, 0.16708500000000004], "xyz": [2.3764025, 0.0, 1.7611500857400006], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.5, 0.5, 0.667085], "xyz": [2.3764025, 2.9872999999999994, 7.031372085740001], "properties": {}, "label": "Ni"}, {"species": [{"element": "Mo", "occu": 1}], "abc": [0.5, 0.5, 0.17037000000000002], "xyz": [2.3764025, 2.9872999999999994, 1.7957754442800005], "properties": {}, "label": "Mo"}, {"species": [{"element": "Mo", "occu": 1}], "abc": [0.5, 0.0, 0.67037], "xyz": [2.3764025, 0.0, 7.065997444280001], "properties": {}, "label": "Mo"}]} | false | 38 | orthorhombic | -3.044438 | -3.044438 | 0.256637 | 0.314025 | false | null | AVAILABLE | null | 0 | 4.2889 | 4.5687 | 4.416201 | false | true | None | null | AVAILABLE | true | FM | 3.278379 | 0.010953 | 1.639189 | 2 | 2 | AVAILABLE | null | null | null | null | null | null | null | null | null | [] | true | 16,776 |
mp-6763 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.029834, 0.0, 0.0], [-2.8298510000000006, 6.773671, 0.0], [-2.090954, -2.1803929999999996, 6.982999000000001]], "pbc": [true, true, true], "a": 7.029834, "b": 7.3410268694809995, "c": 7.60844775881165, "alpha": 99.11916229617214, "beta": 105.95129065920301, "gamma": 112.67381283583877, "volume": 332.5149289806049}, "properties": {}, "sites": [{"species": [{"element": "K", "occu": 1}], "abc": [0.2855390000000001, 0.7141420000000002, 0.8208250000000002], "xyz": [-1.7299309993660006, 3.0476418710570012, 5.7318201541750025], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.7144609999999999, 0.28585799999999983, 0.17917499999999975], "xyz": [3.838959999366, 1.5456361289429996, 1.2511788458249984], "properties": {}, "label": "K"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": 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"Si4+",
"O2-",
"Ti4+",
"K+"
] | false | 20,070 |
mp-1234294 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.908249576213754, 0.0, 0.0], [2.8615994552655173, 5.177118432413256, 0.0], [1.648884173955814, 0.8300489764015297, 9.69775808412691]], "pbc": [true, true, true], "a": 5.908249576213754, "b": 5.915345019997481, "c": 9.871895065315272, "alpha": 81.11857888898103, "beta": 80.3849270106383, "gamma": 61.068824009452456, "volume": 296.63219044024305}, "properties": {}, "sites": [{"species": [{"element": "Mg", "occu": 1}], "abc": [0.08529100000000012, 0.10346300000000008, 0.451118], "xyz": [1.5438315098315833, 0.9100902385090784, 4.374833231395163], "properties": {}, "label": "Mg"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.6091930000000001, 0.10926200000000008, 0.209308], "xyz": [4.25705301244595, 0.7393982053149891, 2.029818349072435], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.10314200000000018, 0.6304500000000002, 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"Ti4+",
"V3+",
"V4+",
"Mg2+",
"O2-"
] | true | 10,213 |
mp-7505 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.3405511854757, 0.0, 0.0], [0.0, 14.156318737504765, 0.0], [0.0, 0.0, 5.89100634]], "pbc": [true, true, true], "a": 6.3405511854757, "b": 14.156318737504765, "c": 5.89100634, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 528.7700342622578}, "properties": {}, "sites": [{"species": [{"element": "K", "occu": 1}], "abc": [0.5, 0.28909792, 0.75], "xyz": [3.17027559273785, 4.092562301869654, 4.4182547549999995], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.0, 0.423441735, 0.75], "xyz": [0.0, 5.994376167422027, 4.4182547549999995], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.0, 0.21090208, 0.25], "xyz": [0.0, 2.985597066882729, 1.472751585], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.5, 0.07655826500000001, 0.25], "xyz": [3.17027559273785, 1.0837832013303554, 1.472751585], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.0, 0.78909792, 0.75], "xyz": [0.0, 11.170721670622036, 4.4182547549999995], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.5, 0.9234417349999999, 0.75], "xyz": [3.17027559273785, 13.07253553617441, 4.4182547549999995], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.5, 0.71090208, 0.25], "xyz": [3.17027559273785, 10.063756435635112, 1.472751585], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.0, 0.5765582650000001, 0.25], "xyz": [0.0, 8.161942570082738, 1.472751585], "properties": {}, "label": "K"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.17025821000000002, 0.11095011, 0.75], "xyz": [1.079530895252471, 1.570645121121215, 4.4182547549999995], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.6702582100000001, 0.38904989, 0.25], "xyz": [4.2498064879903215, 5.507514247631168, 1.472751585], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.32974179, 0.38904989, 0.25], "xyz": [2.090744697485379, 5.507514247631168, 1.472751585], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.8297417899999999, 0.11095011, 0.75], "xyz": [5.261020290223229, 1.570645121121215, 4.4182547549999995], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.6702582100000001, 0.61095011, 0.75], "xyz": [4.2498064879903215, 8.648804489873598, 4.4182547549999995], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.17025821000000008, 0.88904989, 0.25], "xyz": [1.0795308952524711, 12.58567361638355, 1.472751585], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.8297417899999999, 0.88904989, 0.25], "xyz": [5.261020290223229, 12.58567361638355, 1.472751585], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.3297417899999999, 0.61095011, 0.75], "xyz": [2.0907446974853787, 8.648804489873598, 4.4182547549999995], "properties": {}, "label": "P"}, {"species": [{"element": "Pd", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 2.94550317], "properties": {}, "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [3.17027559273785, 7.078159368752383, 0.0], "properties": {}, "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [3.17027559273785, 7.078159368752383, 2.94550317], "properties": {}, "label": "Pd"}]} | false | 63 | orthorhombic | -11.225549 | -11.225549 | -0.625322 | 0 | true | -0.115205 | null | AVAILABLE | 1.0789 | 3.4718 | 2.3929 | 2.409987 | false | false | None | AVAILABLE | AVAILABLE | false | NM | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | 11.36015 | 3.728887 | 7.631263 | 2.762474 | null | [
"K+",
"Pd4+",
"P3-"
] | false | 6,205 |
mp-1178052 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[11.94676573041792, 0.0, 0.0], [0.0, 11.88625607753762, 0.0], [-0.01834093038571209, 0.0, 8.4524112635627]], "pbc": [true, true, true], "a": 11.94676573041792, "b": 11.88625607753762, "c": 8.452431162578552, "alpha": 90.0, "beta": 90.12432620957075, "gamma": 90.0, "volume": 1200.2619817195762}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.8744764999999999, 0.1255155000000001, 0.8770460000000001], "xyz": [10.431080042624737, 1.4919093747001746, 7.413153489062613], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.12552350000000012, 0.1255155000000001, 0.1229539999999999], "xyz": [1.4973447574074703, 1.4919093747001746, 1.0392577745000873], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.6267729999999998, 0.12367400000000006, 0.12370200000000009], "xyz": 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