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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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[0.0, 0.0, 0.7341120400000001], "xyz": [0.0, 0.0, 6.108409079299725], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.0, 0.2658879599999999], "xyz": [0.0, 0.0, 2.2124040207002755], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.26588795999999987, 0.5], "xyz": [4.16040655, 2.212404020700275, 4.16040655], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.23411204000000013, 0.5], "xyz": [0.0, 1.9480025292997252, 4.16040655], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7658879599999999, 0.5, 0.0], "xyz": [6.372810570700276, 4.16040655, 0.0], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.23411204000000008, 0.5, 0.0], "xyz": [1.9480025292997247, 4.16040655, 0.0], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.5, 0.23411204000000013], "xyz": 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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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0.15132602499999992, 0.36014655000000007], "xyz": [0.0, 1.1586468183587673, 6.064954229614095], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.0, 0.8486739750000001, 0.36014655000000007], "xyz": [0.0, 6.497979451701308, 6.064954229614095], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.5, 0.6513260249999999, 0.13985344999999993], "xyz": [2.5517798017075797, 4.986959953388805, 2.355165621060712], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.0, 0.5, 0.20245302500000006], "xyz": [0.0, 3.828313135030038, 3.409357469263327], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.5, 0.0, 0.29754697499999994], "xyz": [2.5517798017075797, 0.0, 5.01076238141148], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.7429624349999999, 0.0, 0.5], "xyz": [3.7917530701209605, 0.0, 8.420119850674807], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.7570375650000001, 0.5, 0.0], "xyz": [3.8635863350017785, 3.828313135030038, 0.0], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.7532027699999999, 0.0, 0.0], "xyz": [3.844015230152399, 0.0, 0.0], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.0, 0.0, 0.21578878], "xyz": [0.0, 0.0, 3.633934780061798], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.7467972300000001, 0.5, 0.5], "xyz": [3.81132417497034, 3.828313135030038, 8.420119850674807], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.5, 0.5, 0.28421122], "xyz": [2.5517798017075797, 3.828313135030038, 4.786185070613009], "properties": {}, "label": "Si"}]} | false | 71 | orthorhombic | -19.835182 | -7.969537 | -0.650076 | 0 | true | -0.020821 | null | AVAILABLE | 0 | null | null | 8.222018 | 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 |
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