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mp-1093661 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[10.07671, 0.0, 0.0], [0.0, 10.951894, 0.0], [0.0, 0.0, 15.34263]], "pbc": [true, true, true], "a": 10.07671, "b": 10.951894, "c": 15.34263, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 1693.1982214865159}, "properties": {}, "sites": [{"species": [{"element": "Zr", "occu": 1}], "abc": [0.2685670000000001, 0.0, 0.0], "xyz": [2.706271774570001, 0.0, 0.0], "properties": {}, "label": "Zr"}, {"species": [{"element": "Zr", "occu": 1}], "abc": [0.7314329999999999, 0.0, 0.0], "xyz": [7.370438225429999, 0.0, 0.0], "properties": {}, "label": "Zr"}, {"species": [{"element": "Zr", "occu": 1}], "abc": [0.7685670000000001, 0.5, 0.5], "xyz": [7.744626774570001, 5.475947, 7.671315], "properties": {}, "label": "Zr"}, {"species": [{"element": "Zr", "occu": 1}], "abc": [0.231433, 0.5, 0.5], "xyz": [2.33208322543, 5.475947, 7.671315], "properties": {}, "label": "Zr"}, {"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": [0.5, 0.5, 0.5], "xyz": [5.038355, 5.475947, 7.671315], "properties": {}, "label": "Cu"}, {"species": [{"element": "Ir", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [5.038355, 0.0, 0.0], "properties": {}, "label": "Ir"}, {"species": [{"element": "Ir", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 5.475947, 7.671315], "properties": {}, "label": "Ir"}]} | false | 71 | orthorhombic | -4.651634 | -4.651634 | 2.856626 | 3.406141 | false | null | AVAILABLE | null | 0 | -2.6548 | -2.6132 | -2.646994 | false | true | None | null | AVAILABLE | true | FiM | 3.994492 | 0.004718 | 3.994492 | 3 | 2 | AVAILABLE | null | null | null | null | null | null | null | null | null | [] | true | 81,471 |
mp-1105231 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[16.728931240033425, 0.0, 0.0], [0.0, 8.430551450016727, 0.0], [0.0, 0.0, 8.511396510000683]], "pbc": [true, true, true], "a": 16.728931240033425, "b": 8.430551450016727, "c": 8.511396510000683, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 1200.3972786525926}, "properties": {}, "sites": [{"species": [{"element": "Ba", "occu": 1}], "abc": [0.35273867999999986, 0.1677404, 0.66256804], "xyz": [5.900941123420151, 1.4141440724463858, 5.639379303293993], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.35273867999999986, 0.8322596, 0.33743196], "xyz": [5.900941123420151, 7.016407377570341, 2.87201720670669], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.35273867999999986, 0.3322596, 0.16256804000000002], "xyz": [5.900941123420151, 2.8011316525619776, 1.3836810482936517], "properties": {}, 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"properties": {}, "label": "P"}]} | false | 64 | orthorhombic | -19.896536 | -4.483249 | -1.010275 | 0 | true | -0.012505 | null | AVAILABLE | 0.9422 | 3.9474 | 3.0052 | 3.947461 | false | false | None | null | null | false | NM | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Ba2+",
"P2-",
"P3-"
] | false | 20,113 |
mp-33312 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[9.49043, 0.0, 0.0], [0.0, 9.49043, 0.0], [0.0, 0.0, 9.445216]], "pbc": [true, true, true], "a": 9.49043, "b": 9.49043, "c": 9.445216, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 850.7141854138829}, "properties": {}, "sites": [{"species": [{"element": "Nd", "occu": 1}], "abc": [0.75, 0.874576, 0.875], "xyz": [7.1178225, 8.30010230768, 8.264564], "properties": {}, "label": "Nd"}, {"species": [{"element": "Nd", "occu": 1}], "abc": [0.75, 0.625424, 0.375], "xyz": [7.1178225, 5.935542692319999, 3.541956], "properties": {}, "label": "Nd"}, {"species": [{"element": "Nd", "occu": 1}], "abc": [0.374576, 0.75, 0.625], "xyz": [3.55488730768, 7.1178225, 5.90326], "properties": {}, "label": "Nd"}, {"species": [{"element": "Nd", "occu": 1}], "abc": [0.12542399999999998, 0.75, 0.125], "xyz": [1.19032769232, 7.1178225, 1.180652], "properties": {}, "label": "Nd"}, {"species": 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"abc": [0.42453699999999994, 0.675087, 0.295565], "xyz": [4.029038680909999, 6.40686591741, 2.7916752670400005], "properties": {}, "label": "Te"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.32491299999999995, 0.07546300000000006, 0.5455650000000001], "xyz": [3.0835640825899997, 0.7161763190900006, 5.152979267040001], "properties": {}, "label": "Te"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.32491299999999995, 0.42453699999999994, 0.7044349999999999], "xyz": [3.0835640825899997, 4.029038680909999, 6.65354073296], "properties": {}, "label": "Te"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.17508700000000005, 0.42453699999999994, 0.04556500000000002], "xyz": [1.6616509174100005, 4.029038680909999, 0.4303712670400002], "properties": {}, "label": "Te"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.675087, 0.5754630000000001, 0.7044349999999999], "xyz": [6.40686591741, 5.4613913190900005, 6.65354073296], "properties": {}, "label": "Te"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.9245369999999999, 0.324913, 0.4544349999999999], "xyz": [8.77425368091, 3.08356408259, 4.292236732959999], "properties": {}, "label": "Te"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.5754630000000001, 0.324913, 0.2955650000000001], "xyz": [5.4613913190900005, 3.08356408259, 2.791675267040001], "properties": {}, "label": "Te"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.5754630000000001, 0.175087, 0.9544349999999999], "xyz": [5.4613913190900005, 1.6616509174099998, 9.01484473296], "properties": {}, "label": "Te"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.9245369999999999, 0.175087, 0.7955650000000001], "xyz": [8.77425368091, 1.6616509174099998, 7.514283267040001], "properties": {}, "label": "Te"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.824913, 0.5754630000000001, 0.04556500000000008], "xyz": [7.82877908259, 5.4613913190900005, 0.4303712670400007], "properties": {}, "label": "Te"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.824913, 0.9245369999999999, 0.20443499999999992], "xyz": [7.82877908259, 8.77425368091, 1.9309327329599992], "properties": {}, "label": "Te"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.675087, 0.9245369999999999, 0.5455650000000001], "xyz": [6.40686591741, 8.77425368091, 5.152979267040001], "properties": {}, "label": "Te"}]} | false | 122 | tetragonal | -5.907273 | -35.800796 | -1.451232 | 0.063638 | false | null | AVAILABLE | AVAILABLE | 0 | null | null | 7.591459 | false | true | None | AVAILABLE | AVAILABLE | true | FM | 7.853393 | 0.018463 | 3.926696 | 6 | 2 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Te2-",
"Nd3+",
"U2+"
] | true | 23,545 |
mp-1176144 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.026042, 0.0, 0.0], [-0.09468600000000003, 5.068118, 0.0], [-0.6868929999999991, -0.7054830000000007, 19.117371]], "pbc": [true, true, true], "a": 3.026042, "b": 5.069002416700943, "c": 19.142711464376696, "alpha": 92.07325163690075, "beta": 92.0563711923271, "gamma": 91.07031389436021, "volume": 293.19046196922346}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.006645, 0.62076, 0.874679], "xyz": [-0.6394801146169993, 2.529013764722999, 16.721562948909], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.499899, 0.750209, 0.749797], "xyz": [0.9266507696630005, 3.2731786997109995, 14.334147423687], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.992243, 0.87864, 0.624958], "xyz": [2.490094809672, 4.012153954805999, 11.947553945417999], "properties": {}, "label": 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"Co3+",
"O2-",
"Co4+",
"Mn3+",
"Li+"
] | true | 93,389 |
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mp-1233956 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.45469219744845, 0.0, 0.0], [2.6806526436180613, 4.925382798246904, 0.0], [0.07329991823278637, 0.717048477661946, 10.321756837746118]], "pbc": [true, true, true], "a": 5.45469219744845, "b": 5.607610391691188, "c": 10.346893041627954, "alpha": 86.31585401383485, "beta": 89.59409930440205, "gamma": 61.44264028911064, "volume": 277.308934256939}, "properties": {}, "sites": [{"species": [{"element": "Ca", "occu": 1}], "abc": [0.858916, 0.2548889999999999, 0.11236500000000005], "xyz": [5.376627620455023, 1.3359970482548393, 1.1598042070733432], "properties": {}, "label": "Ca"}, {"species": [{"element": "Hf", "occu": 1}], "abc": [0.55237, 0.8764190000000001, 0.688404], "xyz": [5.4128431952828215, 4.810318106873148, 7.105538694131779], "properties": {}, "label": "Hf"}, {"species": [{"element": "Hf", "occu": 1}], "abc": [0.16316700000000006, 0.585031, 0.24452600000000002], "xyz": [2.47621439433538, 3.0568386198899495, 2.5239379125067076], "properties": {}, "label": "Hf"}, {"species": [{"element": "Hf", "occu": 1}], "abc": [0.5169, 0.944226, 0.986595], "xyz": [5.422989652762887, 5.358110940876369, 10.183393687336132], "properties": {}, "label": "Hf"}, {"species": [{"element": "Hf", "occu": 1}], "abc": [0.885541, 0.214264, 0.48143100000000005], "xyz": [5.440009794187607, 1.400541585532843, 4.969213716152952], "properties": {}, "label": "Hf"}, {"species": [{"element": "Hf", "occu": 1}], "abc": [0.20948699999999998, 0.5685100000000001, 0.536708], "xyz": [2.70600559130507, 3.1849750289803356, 5.539769468873043], "properties": {}, "label": "Hf"}, {"species": [{"element": "Hf", "occu": 1}], "abc": [0.787553, 0.259803, 0.793813], "xyz": [5.050487230939145, 1.8488316303312027, 8.193544760641759], "properties": {}, "label": "Hf"}, {"species": [{"element": "Hf", "occu": 1}], "abc": [0.20456000000000008, 0.577032, 0.950356], "xyz": [2.7322952092543105, 3.523554809874904, 9.80934354129305], "properties": {}, "label": "Hf"}, {"species": [{"element": "Hf", "occu": 1}], "abc": [0.5228110000000001, 0.942817, 0.291388], "xyz": [5.400496682512287, 4.85267395550371, 3.0076360814371657], "properties": {}, "label": "Hf"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.5552239999999999, 0.25354299999999996, 0.6272800000000001], "xyz": [3.7542163065660343, 1.6985864998837001, 6.474631629181386], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.836584, 0.878589, 0.853876], "xyz": [6.981089183794902, 4.939657633241021, 8.813500441587305], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.8781860000000001, 0.9188959999999999, 0.371549], "xyz": [7.2807098250380005, 4.792333196604705, 3.8350384313077326], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.17864499999999994, 0.9224, 0.6086750000000001], "xyz": [3.491703313816819, 4.9796225752438295, 6.282595343215119], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.394277, 0.2550410000000001, 0.13293299999999997], "xyz": [2.844079984444816, 1.3514939595287245, 1.3721021017121044], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.4825809999999999, 0.666221, 0.8519490000000001], "xyz": [4.480685692259242, 3.892282186726468, 8.793610416160968], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.18764400000000003, 0.292543, 0.38930299999999995], "xyz": [1.8362823070877543, 1.7200353834467725, 4.018290902205076], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.796189, 0.6979299999999999, 0.140328], "xyz": [6.224159856480408, 3.5381943951538073, 1.4484314935272373], "properties": {}, "label": "N"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.09762199999999999, 0.263775, 0.910231], "xyz": [1.306306970642614, 1.9518726004782878, 9.395183048178486], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8714029999999999, 0.536978, 0.619966], "xyz": [6.238130097305018, 3.089367880739192, 6.39913829967011], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.241664, 0.8199460000000001, 0.098804], "xyz": [3.5234354728493096, 4.109395181678267, 1.0198308625966674], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.48567899999999997, 0.6003830000000001, 0.37799799999999995], "xyz": [4.2863549503900655, 3.2281589910191317, 3.9016034411543568], "properties": {}, "label": "O"}]} | false | 1 | triclinic | -10.044366 | -10.312747 | -2.304252 | 0.198147 | false | null | AVAILABLE | null | 0.4784 | 6.3801 | 5.9017 | 5.946589 | false | false | None | null | null | false | NM | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
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mp-555313 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[9.980962, 0.0, 0.0], [0.0, 5.894196, 0.0], [-3.290826, 0.0, 9.601232000000001]], "pbc": [true, true, true], "a": 9.980962, "b": 5.894196, "c": 10.149541451715935, "alpha": 90.0, "beta": 108.9191710525576, "gamma": 90.0, "volume": 564.8380426943367}, "properties": {}, "sites": [{"species": [{"element": "Sc", "occu": 1}], "abc": [0.2406245, 0.7453455, 0.5009859999999999], "xyz": [0.7530062363330001, 4.393212464718, 4.810082814752], "properties": {}, "label": "Sc"}, {"species": [{"element": "Sc", "occu": 1}], "abc": [0.991991, 0.248546, 0.250633], "xyz": [9.076234882484, 1.464978839016, 2.4063855798560003], "properties": {}, "label": "Sc"}, {"species": [{"element": "Sc", "occu": 1}], "abc": [0.2406245, 0.2546545, 0.0009859999999999314], "xyz": [2.398419236333, 1.500983535282, 0.009466814751999342], "properties": {}, "label": "Sc"}, {"species": [{"element": "Sc", "occu": 1}], 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"Sc3+"
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mp-758843 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.710131, 0.0, 0.0], [0.8168570000000002, 6.716802, 0.0], [2.8085929999999983, 2.44474, 7.665648000000001]], "pbc": [true, true, true], "a": 6.710131, "b": 6.766290303087284, "c": 8.522153927684773, "alpha": 71.06125785847118, "beta": 70.75770100682786, "gamma": 83.06608275236663, "volume": 345.49551818855633}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.6718299999999999, 0.99825, 0.829586], "xyz": [7.653464242477998, 8.733169674140001, 6.359314261728001], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.6727940000000001, 0.3281289999999999, 0.49637700000000007], "xyz": [6.176691314128, 3.4174902304379993, 3.805051357296001], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.996886, 0.3361080000000001, 0.165636], "xyz": [7.428991934770001, 2.6625078412560006, 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AVAILABLE | null | 0.2702 | 4.586 | 4.3158 | 4.315754 | false | false | None | null | null | true | FM | 9.000184 | 0.02605 | 3.000061 | 5 | 5 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Li+",
"O2-",
"Ti4+",
"V2+"
] | true | 117,329 |
mp-1196610 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[16.574228, 0.0, 0.0], [0.0, 10.48022, 0.0], [0.0, 0.0, 6.490806]], "pbc": [true, true, true], "a": 16.574228, "b": 10.48022, "c": 6.490806, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 1127.4631004022892}, "properties": {}, "sites": [{"species": [{"element": "Co", "occu": 1}], "abc": [0.6516600000000001, 0.75, 0.231174], "xyz": [10.800761418480002, 7.860164999999999, 1.500505586244], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.15166000000000013, 0.75, 0.268826], "xyz": [2.5136474184800024, 7.860164999999999, 1.744897413756], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.34833999999999987, 0.25, 0.768826], "xyz": [5.773466581519998, 2.620055, 4.9903004137560005], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.8483399999999999, 0.25, 0.731174], 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{}, "label": "N"}]} | false | 62 | orthorhombic | -5.059825 | -10.244576 | 0.681212 | 0.92252 | false | null | AVAILABLE | null | 0.477 | -1.2913 | -1.7683 | -1.291523 | false | false | None | null | null | true | FM | 3.939846 | 0.003494 | 0.984962 | 8 | 5 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"N2-",
"Co3+",
"N-",
"Br+"
] | true | 85,335 |
mp-2716317 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[9.037110906065484, 0.0, 0.0], [4.513293912771375, 7.835191496619382, 0.0], [0.03563412310305013, 0.03435972195009295, 22.989051121894605]], "pbc": [true, true, true], "a": 9.037110906065484, "b": 9.042126283776168, "c": 22.989104416360057, "alpha": 89.88146640153627, "beta": 89.91118898583221, "gamma": 60.05682966559823, "volume": 1627.797111453338}, "properties": {}, "sites": [{"species": [{"element": "Na", "occu": 1}], "abc": [0.6353561000000001, 0.36517606000000014, 0.74705889], "xyz": [7.416551217684557, 2.8868930958217156, 17.17417501327584], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.9992869600000001, 0.6356518600000001, 0.7463336300000001], "xyz": [11.926145699332194, 5.006097864291098, 17.157501974059176], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.36465335, 0.99920238, 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| null | null | null | null | null | null | null | [
"Na+",
"O2-",
"P5+",
"In3+",
"Zr4+"
] | true | 140,665 |
mp-733788 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[10.875548, 0.0, 0.0], [0.0, 16.211044, 0.0], [-4.596313999999998, 0.0, 9.512612]], "pbc": [true, true, true], "a": 10.875548, "b": 16.211044, "c": 10.564842140284917, "alpha": 90.0, "beta": 115.78895389623098, "gamma": 90.0, "volume": 1677.1114238310267}, "properties": {}, "sites": [{"species": [{"element": "Sr", "occu": 1}], "abc": [0.5, 0.594978, 0.25], "xyz": [4.288695500000001, 9.645214537032, 2.378153], "properties": {}, "label": "Sr"}, {"species": [{"element": "Sr", "occu": 1}], "abc": [0.5, 0.405022, 0.75], "xyz": [1.9905385000000018, 6.565829462968001, 7.1344590000000006], "properties": {}, "label": "Sr"}, {"species": [{"element": "Sr", "occu": 1}], "abc": [0.0, 0.094978, 0.25], "xyz": [-1.1490784999999994, 1.5396925370320003, 2.378153], "properties": {}, "label": "Sr"}, {"species": [{"element": "Sr", "occu": 1}], "abc": [0.0, 0.905022, 0.75], "xyz": 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mp-777618 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[10.790806, 0.0, 0.0], [0.0, 9.698305, 0.0], [-0.3595719999999993, 0.0, 11.515509]], "pbc": [true, true, true], "a": 10.790806, "b": 9.698305, "c": 11.521121453758962, "alpha": 90.0, "beta": 91.78848076068907, "gamma": 90.0, "volume": 1205.1271255674444}, "properties": {}, "sites": [{"species": [{"element": "Na", "occu": 1}], "abc": [0.979462, 0.33337700000000003, 0.2591780000000001], "xyz": [10.475991274556002, 3.233191825985, 2.9845665916020008], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.979462, 0.16662299999999997, 0.7591780000000001], "xyz": [10.296205274556002, 1.6159606740149997, 8.742321091602001], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.928091, 0.12960700000000003, 0.04700899999999994], "xyz": [9.997946811198, 1.2569682161350002, 0.5413325625809993], "properties": {}, "label": 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"Na+",
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"O2-"
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"O2-",
"Li+"
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mp-2217560 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.059183290868695, 0.0, 0.0], [-2.5244508858043417, 4.439583159742103, 0.0], [-0.051578455977663355, -2.5486452961404873, 5.066987529077799]], "pbc": [true, true, true], "a": 5.059183290868695, "b": 5.107127461411552, "c": 5.672090955061458, "alpha": 112.71233678269368, "beta": 90.52101924915583, "gamma": 119.62357350346122, "volume": 113.80790914673409}, "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": "Ti", "occu": 1}], "abc": [0.7881009999999998, 0.6322650000000001, 0.4789330000000001], "xyz": [2.366322846747076, 1.5863627088778889, 2.4267475382638177], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.21189900000000017, 0.3677349999999999, 0.521067], "xyz": [0.11683110233961412, 0.30457515472372676, 2.640239990813981], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.35129399999999994, 0.7087949999999998, 0.06408499999999975], "xyz": [-0.0153628359725894, 2.9834244119062405, 0.32471789580094945], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.648706, 0.29120500000000016, 0.9359150000000003], "xyz": [2.4985167850592793, -1.092486548304625, 4.742269633276849], "properties": {}, "label": "Ni"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.046784000000000096, 0.454712, 0.24401799999999996], "xyz": [-0.9237953517766199, 1.3968164098590419, 1.236436162870506], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.414228, 0.17753200000000002, 0.2380050000000001], "xyz": [1.6352086311363774, 0.18157775380741814, 1.205968366858162], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7729319999999998, 0.8301879999999999, 0.256191], "xyz": [1.8014218911782134, 3.032748677156449, 1.2981166020619703], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.953216, 0.545288, 0.755982], "xyz": [3.4069493008633103, 0.49412145374257377, 3.8305513662072928], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.585772, 0.822468, 0.7619949999999999], "xyz": [0.8479453179503122, 1.7093601097941975, 3.8610191622196366], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.22706800000000016, 0.16981200000000007, 0.7438089999999999], "xyz": [0.6817320579084769, -1.1418108135548333, 3.768870927015828], "properties": {}, "label": "O"}]} | false | 2 | triclinic | -6.829812 | -7.66654 | -2.330602 | 0.378407 | false | null | AVAILABLE | null | 0 | null | null | 7.015532 | false | true | None | null | null | true | FM | 3.977091 | 0.034946 | 3.977091 | 2 | 2 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
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"O2-",
"Ti3+",
"Ni2+"
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mp-1206096 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.53307795274931, 0.0, 0.0], [-2.766538976374655, 4.791786068200496, 0.0], [0.0, 0.0, 9.798873]], "pbc": [true, true, true], "a": 5.53307795274931, "b": 5.53307795274931, "c": 9.798873, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 259.8007127946334}, "properties": {}, "sites": [{"species": [{"element": "K", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.75], "xyz": [2.7665389763746546, 1.5972620227334986, 7.34915475], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.33333333333333337, 0.6666666666666667, 0.25], "xyz": [0.0, 3.1945240454669976, 2.44971825], "properties": {}, "label": "K"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.09855999999999998], "xyz": [2.7665389763746546, 1.5972620227334986, 0.9657769228799998], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.33333333333333337, 0.6666666666666667, 0.90144], "xyz": [0.0, 3.1945240454669976, 8.83309607712], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.59856], "xyz": [0.0, 3.194524045466997, 5.86521342288], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.6666666666666667, 0.33333333333333337, 0.40144], "xyz": [2.7665389763746555, 1.5972620227334988, 3.9336595771200003], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.0, 0.0, 0.75], "xyz": [0.0, 0.0, 7.34915475], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.0, 0.0, 0.25], "xyz": [0.0, 0.0, 2.44971825], "properties": {}, "label": "Sb"}]} | false | 194 | hexagonal | -3.113538 | -20.640698 | 0.143605 | 0.43732 | false | null | AVAILABLE | null | 0 | null | null | 4.684461 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0.008308 | 0.000032 | 0.004154 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Sb0.33333333-",
"K+"
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mp-1233485 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[10.742615066437455, 0.0, 0.0], [0.0, 11.538304086802228, 0.0], [-5.109693168528427, 0.0, 5.552342562888202]], "pbc": [true, true, true], "a": 10.742615066437455, "b": 11.538304086802228, "c": 7.545692295089033, "alpha": 90.0, "beta": 132.62265045734102, "gamma": 90.0, "volume": 688.2215185711098}, "properties": {}, "sites": [{"species": [{"element": "K", "occu": 1}], "abc": [0.47279799999999983, 0.6905399999999999, 0.49046900000000015], "xyz": [2.572940819506525, 7.96766050410041, 2.7232519044772143], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.47279799999999983, 0.30946000000000007, 0.49046900000000015], "xyz": [2.572940819506525, 3.5706435827018184, 2.7232519044772143], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.9727979999999998, 0.19053999999999993, 0.49046900000000015], "xyz": 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"O2-",
"N3+",
"K+",
"Co2+",
"Mg2+",
"Ba2+"
] | true | 151,599 |
mp-1173190 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.023366, 0.0, 0.0], [0.0, 35.54851, 0.0], [0.0, 0.0, 7.042621]], "pbc": [true, true, true], "a": 7.023366, "b": 35.54851, "c": 7.042621, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 1758.3325688369926}, "properties": {}, "sites": [{"species": [{"element": "Sr", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [3.511683, 0.0, 3.5213105], "properties": {}, "label": "Sr"}, {"species": [{"element": "Sr", "occu": 1}], "abc": [0.0, 0.600478, 0.0], "xyz": [0.0, 21.346098187779997, 0.0], "properties": {}, "label": "Sr"}, {"species": [{"element": "Sr", "occu": 1}], "abc": [0.0, 0.700157, 0.5], "xyz": [0.0, 24.88953811607, 3.5213105], "properties": {}, "label": "Sr"}, {"species": [{"element": "Sr", "occu": 1}], "abc": [0.0, 0.800006, 0.0], "xyz": [0.0, 28.43902129106, 0.0], "properties": {}, "label": "Sr"}, {"species": [{"element": "Sr", "occu": 1}], "abc": [0.5, 0.600457, 0.5], 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"Cl-"
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"Li+",
"S2-",
"Co3+"
] | true | 60,312 |
mp-754939 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.1122900697712135, 0.0, 0.0], [-2.5188580233952456, 7.321005435812804, 0.0], [-0.8471931905403717, -0.9359024781687031, 7.639930521973968]], "pbc": [true, true, true], "a": 5.1122900697712135, "b": 7.742206812868229, "c": 7.7435255621279975, "alpha": 94.51343072336209, "beta": 96.2811126793012, "gamma": 108.98624125374526, "volume": 285.9404695402224}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.12408468999999996, 0.12182611000000002, 0.3824741399999999], "xyz": [0.0034647668993226244, 0.5339311180724853, 2.9220758560517437], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.62286838, 0.6270600600000001, 0.87870958], "xyz": [0.8603717979281885, 3.7683236343285236, 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[
"Cr4+",
"Li+",
"Fe3+",
"O2-"
] | true | 117,303 |
mp-1039019 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[2.9938361232811825, 0.0, 0.0], [-1.4969180616405913, 2.5927381375290244, 0.0], [0.0, 0.0, 4.85148299]], "pbc": [true, true, true], "a": 2.9938361232811825, "b": 2.993836123281182, "c": 4.85148299, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 37.658341821620944}, "properties": {}, "sites": [{"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 2.425741495], "properties": {}, "label": "Mg"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.0], "xyz": [0.0, 1.7284920916860163, 0.0], "properties": {}, "label": "Al"}]} | false | 187 | hexagonal | -5.367569 | -2.63444 | 0.053583 | 0.063788 | false | null | AVAILABLE | null | 0 | 5.3894 | 5.4417 | 5.439274 | false | true | None | null | AVAILABLE | false | NM | 0 | 0 | 0 | 0 | 0 | null | AVAILABLE | AVAILABLE | 6.094 | 0.429 | null | null | null | null | null | [] | true | 9,154 |
mp-566293 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[17.65543, 0.0, 0.0], [0.0, 7.0056, 0.0], [-7.490202999999999, 0.0, 16.667212]], "pbc": [true, true, true], "a": 17.65543, "b": 7.0056, "c": 18.272906086174498, "alpha": 90.0, "beta": 114.19903023986114, "gamma": 90.0, "volume": 2061.5154573787822}, "properties": {}, "sites": [{"species": [{"element": "K", "occu": 1}], "abc": [0.4229314999999999, 0.5984685000000001, 0.4252549999999999], "xyz": [4.281791216279999, 4.1926309236, 7.0878152390599976], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.5, 0.6707480000000001, 0.25], "xyz": [6.955164249999999, 4.698992188800001, 4.166803], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.5, 0.3292519999999999, 0.75], "xyz": [3.2100627500000005, 2.3066078111999992, 12.500409], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": 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mp-1039157 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.935816, 0.0, 0.0], [0.0, 5.935816, 0.0], [0.0, 0.0, 5.935816]], "pbc": [true, true, true], "a": 5.935816, "b": 5.935816, "c": 5.935816, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 209.1420161339094}, "properties": {}, "sites": [{"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [2.967908, 0.0, 0.0], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.967908, 2.967908, 2.967908], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 2.967908], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 2.967908, 0.0], "properties": {}, "label": "Mg"}, {"species": [{"element": "Cd", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Cd"}, {"species": [{"element": "Cd", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 2.967908, 2.967908], "properties": {}, "label": "Cd"}, {"species": [{"element": "Cd", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [2.967908, 0.0, 2.967908], "properties": {}, "label": "Cd"}, {"species": [{"element": "Cd", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.967908, 2.967908, 0.0], "properties": {}, "label": "Cd"}]} | false | 225 | cubic | -1.111744 | -1.111744 | 0.183497 | 0.278128 | false | null | AVAILABLE | null | 0 | null | null | 2.2526 | false | true | None | null | null | false | NM | 0.000213 | 0.000004 | 0.000213 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [] | true | 15,427 |
mp-6089 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.707141, 0.0, 0.0], [0.0, 9.907292, 0.0], [-0.24174999999999902, 0.0, 9.282032]], "pbc": [true, true, true], "a": 8.707141, "b": 9.907292, "c": 9.285179648855696, "alpha": 90.0, "beta": 91.49192806297447, "gamma": 90.0, "volume": 800.7069569245283}, "properties": {}, "sites": [{"species": [{"element": "Ba", "occu": 1}], "abc": [0.253279, 0.916857, 0.39531799999999995], "xyz": [2.109767838839, 9.083570021244, 3.6693543261759993], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.746721, 0.41685700000000003, 0.10468200000000005], "xyz": [6.4764981611609995, 4.129924021244, 0.9716616738240004], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.746721, 0.08314299999999997, 0.604682], "xyz": [6.355623161161, 0.8237219787559996, 5.612677673824], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", 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"O2-",
"Zn2+",
"P5+",
"Ba2+"
] | false | 110,934 |
mp-1246398 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[9.694633458936185, 0.0, 0.0], [0.0, 10.586602439689372, 0.0], [-0.72027372293199, 0.0, 5.894723798146501]], "pbc": [true, true, true], "a": 9.694633458936185, "b": 10.586602439689372, "c": 5.93856572687219, "alpha": 90.0, "beta": 96.9664130212751, "gamma": 90.0, "volume": 604.9945447072204}, "properties": {}, "sites": [{"species": [{"element": "Cd", "occu": 1}], "abc": [0.6139699999999999, 0.34895699999999985, 0.5910669999999998], "xyz": [5.5264840761908065, 3.6942690275466825, 3.4841767111990567], "properties": {}, "label": "Cd"}, {"species": [{"element": "Cd", "occu": 1}], "abc": [0.3860300000000001, 0.34895699999999985, 0.9089330000000002], "xyz": [3.0877387983473934, 3.6942690275466825, 5.3579089860206945], "properties": {}, "label": "Cd"}, {"species": [{"element": "Cd", "occu": 1}], "abc": [0.3860300000000001, 0.6510430000000001, 0.4089330000000002], "xyz": 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0.1273 | 3.7305 | 3.6032 | 3.603336 | false | false | None | null | null | false | NM | 0.000027 | 0 | 0.000014 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
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mp-20635 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.6362202, 0.0, 0.0], [0.0, 4.6362202, 0.0], [0.0, 0.0, 7.44458016]], "pbc": [true, true, true], "a": 4.6362202, "b": 4.6362202, "c": 7.44458016, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 160.0178092290755}, "properties": {}, "sites": [{"species": [{"element": "Tb", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Tb"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.3181101, 2.3181101, 0.0], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.5, 0.0, 0.69856848], "xyz": [2.3181101, 0.0, 5.200549046609357], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.0, 0.5, 0.30143151999999995], "xyz": [0.0, 2.3181101, 2.2440311133906428], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.5, 0.0, 0.30143151999999995], "xyz": [2.3181101, 0.0, 2.2440311133906428], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.0, 0.5, 0.69856848], "xyz": [0.0, 2.3181101, 5.200549046609357], "properties": {}, "label": "In"}, {"species": [{"element": "Rh", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 3.72229008], "properties": {}, "label": "Rh"}]} | false | 123 | tetragonal | -24.582734 | -4.091952 | -0.406518 | 0 | true | -0.023261 | null | AVAILABLE | 0 | null | null | 7.428623 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [] | false | 23,872 |
mp-1225733 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.273506, 0.0, 0.0], [0.0, 5.541696, 0.0], [0.0, 0.0, 4.638371]], "pbc": [true, true, true], "a": 4.273506, "b": 5.541696, "c": 4.638371, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 109.84808718722469}, "properties": {}, "sites": [{"species": [{"element": "Cu", "occu": 1}], "abc": [0.5, 0.734654, 0.1570109999999998], "xyz": [2.136753, 4.0712291331840005, 0.728275269080999], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.0, 0.265022, 0.8341839999999999], "xyz": [0.0, 1.4686713573119998, 3.869254874264], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.0, 0.734978, 0.8341839999999999], "xyz": [0.0, 4.073024642688, 3.869254874264], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.5, 0.26534599999999997, 0.1570109999999998], "xyz": [2.136753, 1.470466866816, 0.728275269080999], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.0, 0.5, 0.33264499999999997], "xyz": [0.0, 2.770848, 1.542930921295], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.5, 0.0, 0.6938819999999999], "xyz": [2.136753, 0.0, 3.2184821462219997], "properties": {}, "label": "Cu"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.0, 0.0, 0.327565], "xyz": [0.0, 0.0, 1.519367996615], "properties": {}, "label": "Sn"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.5, 0.5, 0.6635169999999999], "xyz": [2.136753, 2.770848, 3.0776380108069996], "properties": {}, "label": "Ge"}]} | false | 25 | orthorhombic | -4.143416 | -12.943622 | 0.018745 | 0.018745 | false | null | AVAILABLE | null | 0 | null | null | 8.290414 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0.013532 | 0.000123 | 0.013532 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [] | true | 60,944 |
mp-1031535 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.77418112, 0.0, 0.0], [0.0, 4.77418112, 0.0], [0.0, 0.0, 9.17247583]], "pbc": [true, true, true], "a": 4.77418112, "b": 4.77418112, "c": 9.17247583, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 209.06645632270673}, "properties": {}, "sites": [{"species": [{"element": "Ba", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.38709056, 2.38709056, 0.0], "properties": {}, "label": "Ba"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 4.586237915], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.38709056, 2.38709056, 4.586237915], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.5, 0.27911461], "xyz": [0.0, 2.38709056, 2.560172014024876], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.5, 0.7208853900000001], "xyz": [0.0, 2.38709056, 6.612303815975125], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.0, 0.27911461], "xyz": [2.38709056, 0.0, 2.560172014024876], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.0, 0.7208853900000001], "xyz": [2.38709056, 0.0, 6.612303815975125], "properties": {}, "label": "Mg"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Sn"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.0, 0.27854721], "xyz": [0.0, 0.0, 2.554967551238934], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.0, 0.7214527900000001], "xyz": [0.0, 0.0, 6.617508278761066], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.5, 0.28470187], "xyz": [2.38709056, 2.38709056, 2.6114210213308024], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.5, 0.71529813], "xyz": [2.38709056, 2.38709056, 6.561054808669198], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 2.38709056, 0.0], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 2.38709056, 4.586237915], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [2.38709056, 0.0, 0.0], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [2.38709056, 0.0, 4.586237915], "properties": {}, "label": "O"}]} | false | 123 | tetragonal | -5.530853 | -5.874353 | -2.416261 | 0.456467 | false | null | AVAILABLE | null | 0 | null | null | 6.513197 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Mg2+",
"O2-",
"Sn2+",
"Ba2+"
] | true | 95,752 |
mp-571452 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.308746808058823, 0.0, 0.0], [-3.6543734040294114, 6.329560405607369, 0.0], [0.0, 0.0, 18.97090961]], "pbc": [true, true, true], "a": 7.308746808058823, "b": 7.308746808058823, "c": 18.97090961, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 877.6161787834056}, "properties": {}, "sites": [{"species": [{"element": "K", "occu": 1}], "abc": [0.28356161999999996, 0.7354904, 0.4123], "xyz": [-0.6152764716159651, 4.655330914544326, 7.821706032203], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.7354904, 0.28356161999999996, 0.5877], "xyz": [4.339273070826413, 1.7948204025018824, 11.149203577797], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.71643838, 0.45192878000000003, 0.9210333333333334], "xyz": [3.5847502088483756, 2.8605105120424437, 17.47284011446367], "properties": {}, 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{"species": [{"element": "Se", "occu": 1}], "abc": [0.07477830000000019, 0.2552706200000001, 0.22346276333333331], "xyz": [-0.38631850312103233, 1.6157508090668453, 4.239291884397488], "properties": {}, "label": "Se"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.7429506599999999, 0.2041411700000001, 0.4136419766666667], "xyz": [4.684030202504748, 1.2921238667863635, 7.847164550245063], "properties": {}, "label": "Se"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.72819736, 0.99894002, 0.7266283366666666], "xyz": [1.671710289228253, 6.3228511981686335, 13.78480049496798], "properties": {}, "label": "Se"}]} | false | 152 | trigonal | -3.921503 | -4.204703 | -0.797788 | 0.001964 | false | null | AVAILABLE | AVAILABLE | 1.3151 | 2.3013 | 0.9862 | 1.068631 | false | false | None | AVAILABLE | AVAILABLE | false | NM | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | 10.682982 | 5.175779 | 5.507203 | 2.346743 | 0.233623 | [
"K+",
"Se-",
"P4+",
"Se2-"
] | false | 36,336 |
mp-19276 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.622329312759428, 0.0, 0.0], [0.0, 5.622329312759428, 0.0], [0.0, 0.0, 12.831419260826754]], "pbc": [true, true, true], "a": 5.622329312759428, "b": 5.622329312759428, "c": 12.831419260826754, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 405.6086936089908}, "properties": {}, "sites": [{"species": [{"element": "Ba", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 6.415709630413377], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.5, 0.0, 0.25], "xyz": [2.811164656379714, 0.0, 3.2078548152066886], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.811164656379714, 2.811164656379714, 0.0], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.0, 0.5, 0.75], "xyz": [0.0, 2.811164656379714, 9.623564445620065], "properties": {}, 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"Ba2+",
"O2-"
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mp-1067154 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.071957240207983, 0.0, 0.0], [0.0, 5.766387683391487, 0.0], [0.0, 0.0, 6.267269752048224]], "pbc": [true, true, true], "a": 4.071957240207983, "b": 5.766387683391487, "c": 6.267269752048224, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 147.15852762068673}, "properties": {}, "sites": [{"species": [{"element": "K", "occu": 1}], "abc": [0.5, 0.0, 0.47061051], "xyz": [2.0359786201039913, 0.0, 2.9494430143189883], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.0, 0.5, 0.97061051], "xyz": [0.0, 2.8831938416957437, 6.083077890343101], "properties": {}, "label": "K"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.5, 0.0, 0.0028652349999999382], "xyz": [2.0359786201039913, 0.0, 0.017957200648009507], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.0, 0.5, 0.5028652349999999], "xyz": [0.0, 2.8831938416957437, 3.1515920766721215], "properties": {}, "label": "N"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.1851286550000002, 0.894424195], "xyz": [2.0359786201039913, 1.067523596034833, 5.605597702823583], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.8148713449999998, 0.894424195], "xyz": [2.0359786201039913, 4.698864087356655, 5.605597702823583], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.6851286550000002, 0.39442419500000003], "xyz": [0.0, 3.9507174377305767, 2.4719628267994707], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.3148713449999998, 0.39442419500000003], "xyz": [0.0, 1.8156702456609106, 2.4719628267994707], "properties": {}, "label": "O"}]} | false | 44 | orthorhombic | -7.745284 | -6.128268 | -1.284724 | 0.000586 | false | null | AVAILABLE | null | 2.4943 | 1.1601 | -1.3342 | -1.259871 | false | false | None | null | null | false | NM | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"N3+",
"K+",
"O2-"
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mp-1009207 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.3664459999999994, 0.0, 0.0], [0.0, 3.3664459999999994, 0.0], [0.0, 0.0, 3.3664459999999994]], "pbc": [true, true, true], "a": 3.3664459999999994, "b": 3.3664459999999994, "c": 3.3664459999999994, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 38.15179338587046}, "properties": {}, "sites": [{"species": [{"element": "Mn", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Mn"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [1.6832229999999997, 1.6832229999999997, 1.6832229999999997], "properties": {}, "label": "Sb"}]} | false | 221 | cubic | -6.34668 | -20.16923 | 0.025595 | 0.329183 | false | null | AVAILABLE | AVAILABLE | 0 | null | null | 10.673254 | false | true | None | AVAILABLE | AVAILABLE | true | FM | 3.123481 | 0.08187 | 3.123481 | 1 | 1 | AVAILABLE | AVAILABLE | AVAILABLE | 0.111 | 0.567 | null | null | null | null | null | [
"Sb3-",
"Mn3+"
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mp-29536 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.540229, 0.0, 0.0], [0.0, 7.540229, 0.0], [0.0, 0.0, 10.6333]], "pbc": [true, true, true], "a": 7.540229, "b": 7.540229, "c": 10.6333, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 604.5568390251768}, "properties": {}, "sites": [{"species": [{"element": "Ag", "occu": 1}], "abc": [0.769478, 0.102074, 0.878041], "xyz": [5.802040330462, 0.769661334946, 9.3364733653], "properties": {}, "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1}], "abc": [0.102074, 0.230522, 0.12195900000000004], "xyz": [0.769661334946, 1.738188669538, 1.2968266347000004], "properties": {}, "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1}], "abc": [0.897926, 0.769478, 0.12195900000000004], "xyz": [6.770567665054, 5.802040330462, 1.2968266347000004], "properties": {}, "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1}], "abc": [0.230522, 0.897926, 0.878041], "xyz": 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"F-",
"C-",
"Ag+"
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mp-1102104 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.0806883, 0.0, 0.0], [0.0, 4.73520687, 0.0], [0.0, 0.0, 8.72287926]], "pbc": [true, true, true], "a": 7.0806883, "b": 4.73520687, "c": 8.72287926, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 292.4652655929746}, "properties": {}, "sites": [{"species": [{"element": "Ho", "occu": 1}], "abc": [0.8567344, 0.25, 0.91883815], "xyz": [6.06626924228752, 1.1838017175, 8.014914241931768], "properties": {}, "label": "Ho"}, {"species": [{"element": "Ho", "occu": 1}], "abc": [0.3567344000000001, 0.25, 0.58116185], "xyz": [2.5259250922875207, 1.1838017175, 5.069404648068231], "properties": {}, "label": "Ho"}, {"species": [{"element": "Ho", "occu": 1}], "abc": [0.1432656, 0.75, 0.08116184999999998], "xyz": [1.01441905771248, 3.5514051525, 0.7079650180682308], "properties": {}, "label": "Ho"}, {"species": [{"element": "Ho", "occu": 1}], "abc": [0.6432656, 0.75, 0.41883815], "xyz": [4.55476320771248, 3.5514051525, 3.653474611931769], "properties": {}, "label": "Ho"}, {"species": [{"element": "Ho", "occu": 1}], "abc": [0.99112466, 0.25, 0.33308731], "xyz": [7.017844783903478, 1.1838017175, 2.9054803881681903], "properties": {}, "label": "Ho"}, {"species": [{"element": "Ho", "occu": 1}], "abc": [0.4911246600000001, 0.25, 0.16691268999999997], "xyz": [3.4775006339034786, 1.1838017175, 1.455959241831809], "properties": {}, "label": "Ho"}, {"species": [{"element": "Ho", "occu": 1}], "abc": [0.00887534000000001, 0.75, 0.66691269], "xyz": [0.06284351609652207, 3.5514051525, 5.817398871831808], "properties": {}, "label": "Ho"}, {"species": [{"element": "Ho", "occu": 1}], "abc": [0.50887534, 0.75, 0.83308731], "xyz": [3.603187666096522, 3.5514051525, 7.26692001816819], "properties": {}, "label": "Ho"}, {"species": [{"element": "Pt", "occu": 1}], "abc": [0.25898908, 0.25, 0.9075963], "xyz": [1.833820948583764, 1.1838017175, 7.916852941722738], "properties": {}, "label": "Pt"}, {"species": [{"element": "Pt", "occu": 1}], "abc": [0.75898908, 0.25, 0.5924037], "xyz": [5.374165098583764, 1.1838017175, 5.167465948277261], "properties": {}, "label": "Pt"}, {"species": [{"element": "Pt", "occu": 1}], "abc": [0.74101092, 0.75, 0.09240369999999998], "xyz": [5.2468673514162365, 3.5514051525, 0.8060263182772617], "properties": {}, "label": "Pt"}, {"species": [{"element": "Pt", "occu": 1}], "abc": [0.24101092000000002, 0.75, 0.4075963], "xyz": [1.7065232014162361, 3.5514051525, 3.555413311722738], "properties": {}, "label": "Pt"}]} | false | 62 | orthorhombic | -40.15351 | -40.15351 | -1.070042 | 0 | true | -0.059863 | null | null | 0 | null | null | 4.212908 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [] | false | 19,226 |
mp-1234463 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.548537625519869, 0.0, 0.0], [2.3726799662464417, 9.42530442159219, 0.0], [1.91143567462205, 1.070433749365475, 16.75896792256449]], "pbc": [true, true, true], "a": 5.548537625519869, "b": 9.719360764058122, "c": 16.901550833563885, "alpha": 84.89246385852381, "beta": 83.50639454084839, "gamma": 75.87022868197809, "volume": 876.4379839676357}, "properties": {}, "sites": [{"species": [{"element": "Mg", "occu": 1}], "abc": [0.37346093999999996, 0.5562050999999999, 0.33307429], "xyz": [4.028508855351527, 5.5989363494040685, 5.581981341940943], "properties": {}, "label": "Mg"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.59170406, 0.2062081200000001, 0.9942701], "xyz": [5.672841454634241, 3.0078745762291996, 16.66294071226499], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.3200191400000001, 0.34075086, 0.51280412], "xyz": 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"Mg2+",
"Bi2+"
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mp-753452 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.148922060883642, 0.0, 0.0], [-0.8836412953562318, 5.093929089419596, 0.0], [-2.1839553802140714, -1.8855706485687382, 10.042344145786945]], "pbc": [true, true, true], "a": 5.148922060883642, "b": 5.17000343393445, "c": 10.44862257505415, "alpha": 98.16828008852315, "beta": 102.06483983681916, "gamma": 99.84113760086555, "volume": 263.39305123285374}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.08847800000000008, 0.6290455, 0.6568929999999998], "xyz": [-1.534909255930107, 1.965695010968231, 6.596745572958422], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.11163400000000007, 0.5430069999999999, 0.13234999999999997], "xyz": [-0.19407513809414872, 2.516483877720394, 1.3291042476949018], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.385542, 0.6915180000000002, 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1 | triclinic | -5.288826 | -5.682288 | -2.512535 | 0.088006 | false | null | AVAILABLE | AVAILABLE | 1.9407 | 2.4142 | 0.4735 | 0.53416 | false | false | None | AVAILABLE | AVAILABLE | true | FiM | 0 | 0 | 0 | 4 | 2 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Li+",
"O2-",
"F-",
"Mn3+"
] | true | 95,166 |
mp-1406655 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.523809350915599, 0.0, 0.0], [0.0, 5.95098122, 0.0], [-3.4156781297895003, 0.0, 7.0242565618377215]], "pbc": [true, true, true], "a": 8.523809350915599, "b": 5.95098122, "c": 7.810700181983853, "alpha": 90.0, "beta": 115.93221776462843, "gamma": 90.0, "volume": 356.30562040275134}, "properties": {}, "sites": [{"species": [{"element": "Mo", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [-1.7078390648947501, 0.0, 3.5121282809188608], "properties": {}, "label": "Mo"}, {"species": [{"element": "Mo", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Mo"}, {"species": [{"element": "Mo", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.5540656105630495, 2.97549061, 3.5121282809188608], "properties": {}, "label": "Mo"}, {"species": [{"element": "Mo", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [4.261904675457799, 2.97549061, 0.0], "properties": {}, 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3.4901656840476147, 0.9020616304723686], "properties": {}, "label": "F"}]} | false | 15 | monoclinic | -9.522176 | -9.522176 | -2.573801 | 0.059338 | false | null | AVAILABLE | null | 2.0761 | -0.8121 | -2.8882 | -2.880429 | false | false | None | null | AVAILABLE | true | FM | 2 | 0.011226 | 1 | 2 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Mo5+",
"F-"
] | true | 4,873 |
mp-7800 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.684879228461239, 0.0, 0.0], [0.0, 5.99641927, 0.0], [-1.243878304650323, 0.0, 5.533834554061471]], "pbc": [true, true, true], "a": 5.684879228461239, "b": 5.99641927, "c": 5.671909564556233, "alpha": 90.0, "beta": 102.66821743003747, "gamma": 90.0, "volume": 188.64243982717426}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.6634952000000001, 0.6389019899999999, 0.67700262], "xyz": [2.9297812094543088, 3.8311242044773466, 3.7464204917461474], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.33650479999999994, 0.3610980100000001, 0.32299738], "xyz": [1.511219714356607, 2.165295065522653, 1.7874140623153236], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.6634952000000001, 0.8610980100000001, 0.1770026200000001], "xyz": [3.5517203617794704, 5.163504700522653, 0.9795032147154127], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.33650479999999994, 0.13890198999999992, 0.82299738], "xyz": [0.8892805620314455, 0.8329145694773468, 4.554331339346059], "properties": {}, "label": "Li"}, {"species": [{"element": "Sm", "occu": 1}], "abc": [0.7983319, 0.4302079499999999, 0.19596625999999998], "xyz": [4.29466225647053, 2.5797072414871955, 1.0844448610181943], "properties": {}, "label": "Sm"}, {"species": [{"element": "Sm", "occu": 1}], "abc": [0.20166810000000002, 0.9302079499999999, 0.30403374000000005], "xyz": [0.768277819665547, 5.577916876487196, 1.6824724160125415], "properties": {}, "label": "Sm"}, {"species": [{"element": "Sm", "occu": 1}], "abc": [0.20166810000000002, 0.5697920500000001, 0.80403374], "xyz": [0.14633866734038548, 3.416712028512804, 4.449389693043277], "properties": {}, "label": "Sm"}, {"species": [{"element": "Sm", "occu": 1}], "abc": [0.7983319, 0.0697920500000001, 0.69596626], "xyz": [3.6727231041453687, 0.4185023935128041, 3.8513621380489296], "properties": {}, "label": "Sm"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5717289999999999, 0.13345289999999993, 0.2953513799999999], "xyz": [2.882829142578382, 0.8002395411973825, 1.6344256722337394], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5717289999999999, 0.36654710000000007, 0.7953513799999998], "xyz": [2.2608899902532205, 2.1979700938026174, 4.401342949264475], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.42827100000000007, 0.6334529, 0.20464862000000011], "xyz": [2.1801109335576956, 3.7984491761973826, 1.1324916047969962], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.42827100000000007, 0.8665471, 0.7046486200000002], "xyz": [1.558171781232534, 5.196179728802616, 3.899408881827732], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.08632532000000004, 0.26125160999999986, 0.51691839], "xyz": [-0.15223455203750463, 1.5665741885225237, 2.8605408482118233], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.91367468, 0.7612516099999999, 0.98308161], "xyz": [3.971296323523259, 4.564783823522523, 5.440210982880383], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.91367468, 0.7387483900000001, 0.48308161000000005], "xyz": [4.59323547584842, 4.429845081477476, 2.6732937058496478], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.08632532000000004, 0.23874839000000014, 0.01691838999999984], "xyz": [0.469704600287657, 1.431635446477476, 0.09362357118108716], "properties": {}, "label": "O"}]} | false | 14 | monoclinic | -14.131751 | -7.308961 | -3.175952 | 0.008716 | false | null | AVAILABLE | AVAILABLE | 3.373 | 5.5931 | 2.2201 | 2.06198 | false | false | None | null | AVAILABLE | false | NM | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Sm3+",
"Li+",
"O2-"
] | false | 39,749 |
mp-9872 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.575584341866179, 0.0, 0.0], [-2.7877921709330895, 4.828597680998851, 0.0], [0.0, 0.0, 25.154166226698493]], "pbc": [true, true, true], "a": 5.575584341866179, "b": 5.575584341866179, "c": 25.154166226698493, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 677.206842839045}, "properties": {}, "sites": [{"species": [{"element": "K", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.2897713466666666], "xyz": [0.0, 3.219065120665901, 7.288956621787606], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666667, 0.04356198666666672], "xyz": [-4.440892098500626e-16, 3.2190651206659013, 1.095765453778558], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.12469722333333329], "xyz": [2.7877921709330895, 1.6095325603329504, 3.1366546837344114], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.0, 0.0, 0.20863611000000004], "xyz": [0.0, 0.0, 5.248067391831753], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.0, 0.0, 0.62310468], "xyz": [0.0, 0.0, 15.673678697353772], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.0, 0.0, 0.37689532000000003], "xyz": [0.0, 0.0, 9.480487529344721], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.33333333333333326, 0.6666666666666666, 0.4580305566666666], "xyz": [-2.220446049250313e-16, 3.219065120665901, 11.521376759300574], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.5419694433333333], "xyz": [2.7877921709330895, 1.6095325603329504, 13.632789467397915], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.6666666666666666, 0.33333333333333326, 0.9564380133333332], "xyz": [2.7877921709330895, 1.60953256033295, 24.058400772919935], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333335, 0.7102286533333333], "xyz": [2.7877921709330886, 1.6095325603329511, 17.865209604910884], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.0, 0.0, 0.79136389], "xyz": [0.0, 0.0, 19.90609883486674], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.8753027766666667], "xyz": [0.0, 3.219065120665901, 22.01751154296408], "properties": {}, "label": "K"}, {"species": [{"element": "Be", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Be"}, {"species": [{"element": "Be", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.3333333333333333], "xyz": [2.7877921709330895, 1.6095325603329504, 8.384722075566163], "properties": {}, "label": "Be"}, {"species": [{"element": "Be", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.6666666666666666], "xyz": [0.0, 3.219065120665901, 16.769444151132326], "properties": {}, "label": "Be"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.25436959333333337], "xyz": [2.7877921709330895, 1.6095325603329504, 6.398455033724364], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.0, 0.0, 0.07896373999999995], "xyz": [0.0, 0.0, 1.9862670418417996], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.33333333333333326, 0.6666666666666666, 0.5877029266666667], "xyz": [-2.220446049250313e-16, 3.219065120665901, 14.783177109290529], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.41229707333333326], "xyz": [2.7877921709330895, 1.6095325603329504, 10.370989117407964], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.0, 0.0, 0.9210362599999999], "xyz": [0.0, 0.0, 23.16789918485669], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.7456304066666666], "xyz": [0.0, 3.219065120665901, 18.75571119297413], "properties": {}, "label": "P"}]} | false | 166 | trigonal | -7.136997 | -3.088015 | -0.360038 | 0 | true | -0.119524 | null | null | 1.1361 | 1.685 | 0.5489 | 0.639339 | false | false | None | AVAILABLE | AVAILABLE | false | NM | 0 | 0 | 0 | 0 | 0 | null | AVAILABLE | AVAILABLE | 1.388 | 0.299 | 8.55239 | 4.201834 | 4.350556 | 2.085799 | null | [
"K+",
"Be2+",
"P3-"
] | false | 44,779 |
mp-1224121 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.155609144994391, 0.0, 0.0], [0.0, 3.62550016, 0.0], [-1.0932557191062005, 0.0, 9.138997670518311]], "pbc": [true, true, true], "a": 5.155609144994391, "b": 3.62550016, "c": 9.204155935722598, "alpha": 90.0, "beta": 96.82161086336298, "gamma": 90.0, "volume": 170.82305346621817}, "properties": {}, "sites": [{"species": [{"element": "Hf", "occu": 1}], "abc": [0.71823325, 0.5, 0.34894727999999986], "xyz": [3.3214413024124902, 1.81275008, 3.1890283790536995], "properties": {}, "label": "Hf"}, {"species": [{"element": "Zr", "occu": 1}], "abc": [0.2817615499999999, 0.0, 0.6504745499999999], "xyz": [0.7415174019672618, 0.0, 5.944685397181446], "properties": {}, "label": "Zr"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.5178316, 0.5, 0.8229437099999998], "xyz": [1.7700494150671027, 1.81275008, 7.520880648657695], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.4817970099999998, 0.0, 0.17972130999999997], "xyz": [2.2874757207841947, 0.0, 1.6424726334324988], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.11828486999999997, 0.5, 0.8225305799999998], "xyz": [-0.2894057032382674, 1.81275008, 7.517105054550073], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.8828674799999998, 0.0, 0.17969801999999996], "xyz": [4.355263765629092, 0.0, 1.6422597861767525], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.2386565199999999, 0.5, 0.44557122999999976], "xyz": [0.7432964415578522, 1.81275008, 4.072074433019976], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.7605687299999999, 0.0, 0.55011233], "xyz": [3.319781648861432, 0.0, 5.027475302393401], "properties": {}, "label": "S"}]} | false | 6 | monoclinic | -15.904642 | -6.986198 | -1.569317 | 0.003722 | false | null | AVAILABLE | null | 1.0866 | 4.6624 | 3.5758 | 3.663671 | false | false | None | AVAILABLE | AVAILABLE | false | NM | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"S-",
"Zr4+",
"S2-",
"Hf4+"
] | true | 74,067 |
mp-15988 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.291892799711175, 0.0, 0.0], [0.0, 6.291892799711175, 0.0], [0.0, 0.0, 6.291892799711175]], "pbc": [true, true, true], "a": 6.291892799711175, "b": 6.291892799711175, "c": 6.291892799711175, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 249.08291736331444}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.25, 0.75, 0.75], "xyz": [1.5729731999277938, 4.718919599783382, 4.718919599783382], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 3.1459463998555877], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [1.5729731999277938, 1.5729731999277938, 1.5729731999277938], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 3.1459463998555877, 0.0], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.75, 0.75, 0.25], "xyz": [4.718919599783382, 4.718919599783382, 1.5729731999277938], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [3.1459463998555877, 0.0, 0.0], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.75, 0.25, 0.75], "xyz": [4.718919599783382, 1.5729731999277938, 4.718919599783382], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [3.1459463998555877, 3.1459463998555877, 3.1459463998555877], "properties": {}, "label": "Li"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 3.1459463998555877, 3.1459463998555877], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [3.1459463998555877, 0.0, 3.1459463998555877], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [3.1459463998555877, 3.1459463998555877, 0.0], "properties": {}, "label": "Cu"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.75, 0.25, 0.25], "xyz": [4.718919599783382, 1.5729731999277938, 1.5729731999277938], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [4.718919599783382, 4.718919599783382, 4.718919599783382], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.25, 0.25, 0.75], "xyz": [1.5729731999277938, 1.5729731999277938, 4.718919599783382], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.25, 0.75, 0.25], "xyz": [1.5729731999277938, 4.718919599783382, 1.5729731999277938], "properties": {}, "label": "Sb"}]} | false | 216 | cubic | -10.817196 | -10.817196 | -0.485565 | 0.022339 | false | null | AVAILABLE | AVAILABLE | 0.4535 | 6.3953 | 5.9418 | 6.073795 | false | false | None | AVAILABLE | AVAILABLE | false | NM | 0 | 0 | 0 | 0 | 0 | null | AVAILABLE | AVAILABLE | 2.644 | 0.236 | 29.770101 | 8.933391 | 20.83671 | 4.564725 | 0.641174 | [
"Cu+",
"Sb3-",
"Li+"
] | false | 53,577 |
mp-1220365 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.086463520518102, 0.0, 0.0], [-1.543231760259051, 2.6729558166226295, 0.0], [0.0, 0.0, 15.02250717682671]], "pbc": [true, true, true], "a": 3.086463520518102, "b": 3.086463520518102, "c": 15.02250717682671, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 123.93539307206673}, "properties": {}, "sites": [{"species": [{"element": "Nb", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Nb"}, {"species": [{"element": "Nb", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.3333333333333333], "xyz": [1.5432317602590508, 0.8909852722075431, 5.00750239227557], "properties": {}, "label": "Nb"}, {"species": [{"element": "Nb", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.6666666666666666], "xyz": [0.0, 1.7819705444150862, 10.01500478455114], "properties": {}, "label": "Nb"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.33333333333333326, 0.6666666666666665, 0.16666666666666666], "xyz": [0.0, 1.781970544415086, 2.503751196137785], "properties": {}, "label": "V"}, {"species": [{"element": "V", "occu": 1}], "abc": [-1.1102230246251565e-16, -2.220446049250313e-16, 0.5], "xyz": [0.0, -5.935154182840362e-16, 7.511253588413355], "properties": {}, "label": "V"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.6666666666666665, 0.33333333333333304, 0.8333333333333333], "xyz": [1.5432317602590508, 0.8909852722075424, 12.518755980688924], "properties": {}, "label": "V"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.08890833333333328], "xyz": [1.5432317602590508, 0.8909852722075431, 1.3356260755797007], "properties": {}, "label": "C"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.0, 0.0, 0.24442500000000003], "xyz": [0.0, 0.0, 3.6718763166958692], "properties": {}, "label": "C"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.33333333333333326, 0.6666666666666666, 0.4222416666666666], "xyz": [-2.220446049250313e-16, 1.7819705444150862, 6.343128467855271], "properties": {}, "label": "C"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.5777583333333334], "xyz": [1.5432317602590508, 0.8909852722075431, 8.67937870897144], "properties": {}, "label": "C"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.0, 0.0, 0.7555749999999999], "xyz": [0.0, 0.0, 11.35063086013084], "properties": {}, "label": "C"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.9110916666666666], "xyz": [0.0, 1.7819705444150862, 13.686881101247009], "properties": {}, "label": "C"}]} | false | 166 | trigonal | -9.795401 | -9.795401 | -0.384766 | 0.113732 | false | null | AVAILABLE | null | 0 | null | null | 7.412298 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0.000384 | 0.000009 | 0.000384 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"V3+",
"C4-",
"Nb5+"
] | true | 45,839 |
mp-1078595 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.07302567, 0.0, 0.0], [0.0, 3.07302567, 0.0], [0.0, 0.0, 7.00535653]], "pbc": [true, true, true], "a": 3.07302567, "b": 3.07302567, "c": 7.00535653, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 66.1549916995326}, "properties": {}, "sites": [{"species": [{"element": "H", "occu": 1}], "abc": [0.0, 0.5, 0.8730465600000002], "xyz": [0.0, 1.536512835, 6.116002420090039], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.5, 0.0, 0.12695343999999975], "xyz": [1.536512835, 0.0, 0.8893541099099614], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.0, 0.5, 0.38210820000000023], "xyz": [0.0, 1.536512835, 2.6768041740365476], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.5, 0.0, 0.6178917999999998], "xyz": [1.536512835, 0.0, 4.328552355963453], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.0, 0.0, 0.71493112], "xyz": [0.0, 0.0, 5.008347389992214], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.5, 0.5, 0.28506887999999997], "xyz": [1.536512835, 1.536512835, 1.9970091400077863], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.0, 0.0, 0.28506887999999997], "xyz": [0.0, 0.0, 1.9970091400077863], "properties": {}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.5, 0.5, 0.71493112], "xyz": [1.536512835, 1.536512835, 5.008347389992214], "properties": {}, "label": "H"}, {"species": [{"element": "W", "occu": 1}], "abc": [0.0, 0.5, 0.13693942000000006], "xyz": [0.0, 1.536512835, 0.959309460111413], "properties": {}, "label": "W"}, {"species": [{"element": "W", "occu": 1}], "abc": [0.5, 0.0, 0.86306058], "xyz": [1.536512835, 0.0, 6.046047069888587], "properties": {}, "label": "W"}]} | false | 129 | tetragonal | -12.887947 | -12.887947 | 0.149702 | 0.149702 | false | null | AVAILABLE | null | 0.0312 | 4.0078 | 3.9766 | 3.995626 | false | false | None | AVAILABLE | AVAILABLE | false | NM | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"W4+",
"H-"
] | true | 3,446 |
mp-567914 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[17.33654746, 0.0, 0.0], [0.0, 17.33654746, 0.0], [0.0, 0.0, 12.0951145]], "pbc": [true, true, true], "a": 17.33654746, "b": 17.33654746, "c": 12.0951145, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3635.257756036119}, "properties": {}, "sites": [{"species": [{"element": "Te", "occu": 1}], "abc": [0.63844508, 0.0, 0.10499829], "xyz": [11.068433430023497, 0.0, 1.269966339854205], "properties": {}, "label": "Te"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.0, 0.36155492, 0.8950017100000001], "xyz": [0.0, 6.268114029976503, 10.825148160145796], "properties": {}, "label": "Te"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.0, 0.1384450799999999, 0.35499829], "xyz": [0.0, 2.4001597000234947, 4.293744964854205], "properties": {}, "label": "Te"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.36155492, 0.0, 0.10499829], "xyz": [6.268114029976503, 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"Mn3+",
"O2-",
"Co4+",
"Li+",
"Co3+"
] | true | 131,691 |
mp-1026747 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.614511671915018, 0.0, 0.0], [-3.307255835957509, 5.728335141507086, 0.0], [0.0, 0.0, 10.40175948]], "pbc": [true, true, true], "a": 6.614511671915018, "b": 6.614511671915018, "c": 10.40175948, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 394.1241193459703}, "properties": {}, "sites": [{"species": [{"element": "Cs", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 5.20087974], "properties": {}, "label": "Cs"}, {"species": [{"element": "Ce", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Ce"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.004248110000000027, 0.502124055, 0.0], "xyz": [-1.6325535380948202, 2.8763348696525366, 0.0], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.00551254000000001, 0.50275627, 0.5], "xyz": [-1.6262808478498305, 2.8799564090540244, 5.20087974], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.497875945, 0.99575189, 0.0], "xyz": [0.0, 5.704000543709098, 0.0], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.49724373, 0.99448746, 0.5], "xyz": [0.0, 5.696757464906122, 5.20087974], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.497875945, 0.502124055, 0.0], "xyz": [1.6325535380948202, 2.8763348696525366, 0.0], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.49724373, 0.50275627, 0.5], "xyz": [1.626280847849831, 2.8799564090540244, 5.20087974], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.17633111, 0.82366889, 0.24057294000000007], "xyz": [-1.5577395581324123, 4.718251447553134, 2.502381859276472], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.17633111, 0.82366889, 0.7594270599999999], "xyz": [-1.5577395581324123, 4.718251447553134, 7.899377620723529], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.17633111, 0.35266222, 0.24057294000000007], "xyz": [0.0, 2.020167387907903, 2.502381859276472], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.17633111, 0.35266222, 0.7594270599999999], "xyz": [0.0, 2.020167387907903, 7.899377620723529], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.64733778, 0.82366889, 0.24057294000000007], "xyz": [1.557739558132413, 4.718251447553134, 2.502381859276472], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.64733778, 0.82366889, 0.7594270599999999], "xyz": [1.557739558132413, 4.718251447553134, 7.899377620723529], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.24728630000000007], "xyz": [3.307255835957509, 1.9094450471690285, 2.572212615299125], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.6666666666666667, 0.33333333333333337, 0.7527136999999999], "xyz": [3.30725583595751, 1.9094450471690287, 7.829546864700876], "properties": {}, "label": "Mg"}]} | false | 187 | hexagonal | -1.629808 | -6.968877 | 0.175503 | 0.2043 | false | null | AVAILABLE | null | 0 | null | null | 3.680953 | false | true | None | null | null | true | FM | 0.712389 | 0.001808 | 0.712389 | 1 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [] | true | 47,415 |
mp-674363 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.2168, 0.0, 0.0], [-1.0352849999999993, 6.15497, 0.0], [-2.037608, -2.4357660000000005, 12.04535]], "pbc": [true, true, true], "a": 6.2168, "b": 6.24143178542592, "c": 12.456936179932848, "alpha": 99.53755225166039, "beta": 99.41429857648443, "gamma": 99.54795242316932, "volume": 460.9058922154436}, "properties": {}, "sites": [{"species": [{"element": "Zr", "occu": 1}], "abc": [0.13947599999999993, 0.607364, 0.657875], "xyz": [-1.10219180494, 2.1358776418299996, 7.924334631249999], "properties": {}, "label": "Zr"}, {"species": [{"element": "Zr", "occu": 1}], "abc": [0.9984139999999999, 0.994031, 0.999612], "xyz": [3.1410173632690013, 3.683410061277999, 12.0406764042], "properties": {}, "label": "Zr"}, {"species": [{"element": "Zr", "occu": 1}], "abc": [0.685903, 0.868581, 0.696172], "xyz": [1.9463672532390004, 3.6503779098179994, 8.3856354002], "properties": {}, "label": 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"Sc3+",
"Zr4+",
"O2-"
] | true | 32,658 |
mp-1522617 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.66858626, 0.0, 0.0], [0.0, 8.66858626, 0.0], [0.0, 0.0, 8.66858626]], "pbc": [true, true, true], "a": 8.66858626, "b": 8.66858626, "c": 8.66858626, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 651.3956071402833}, "properties": {}, "sites": [{"species": [{"element": "Ba", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [2.167146565, 2.167146565, 2.167146565], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.25, 0.75, 0.75], "xyz": [2.167146565, 6.501439695, 6.501439695], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.75, 0.25, 0.75], "xyz": [6.501439695, 2.167146565, 6.501439695], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.75, 0.75, 0.25], "xyz": [6.501439695, 6.501439695, 2.167146565], "properties": {}, "label": "Ba"}, {"species": [{"element": 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"Ba2+",
"Eu2+",
"Bi5+",
"Y3+",
"O2-"
] | true | 144,406 |
mp-1206617 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.923294, 0.0, 0.0], [0.0, 15.64878, 0.0], [0.0, 0.0, 9.435606]], "pbc": [true, true, true], "a": 3.923294, "b": 15.64878, "c": 9.435606, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 579.2968099956511}, "properties": {}, "sites": [{"species": [{"element": "Er", "occu": 1}], "abc": [0.0, 0.8680764999999999, 0.5850365000000001], "xyz": [0.0, 13.58433817167, 5.520173909619], "properties": {}, "label": "Er"}, {"species": [{"element": "Er", "occu": 1}], "abc": [0.0, 0.13192350000000008, 0.5850365000000001], "xyz": [0.0, 2.0644418283300014, 5.520173909619], "properties": {}, "label": "Er"}, {"species": [{"element": "Er", "occu": 1}], "abc": [0.0, 0.684559, 0.3754980000000001], "xyz": [0.0, 10.71251318802, 3.543051181788001], "properties": {}, "label": "Er"}, {"species": [{"element": "Er", "occu": 1}], "abc": [0.0, 0.31544099999999997, 0.3754980000000001], "xyz": [0.0, 4.9362668119799995, 3.543051181788001], "properties": {}, "label": "Er"}, {"species": [{"element": "Er", "occu": 1}], "abc": [0.5, 0.14616550000000003, 0.2325805000000001], "xyz": [1.961647, 2.2873117530900005, 2.194537961283001], "properties": {}, "label": "Er"}, {"species": [{"element": "Er", "occu": 1}], "abc": [0.5, 0.8538344999999999, 0.2325805000000001], "xyz": [1.961647, 13.361468246909999, 2.194537961283001], "properties": {}, "label": "Er"}, {"species": [{"element": "Er", "occu": 1}], "abc": [0.0, 0.0, 0.00038700000000013723], "xyz": [0.0, 0.0, 0.003651579522001295], "properties": {}, "label": "Er"}, {"species": [{"element": "Er", "occu": 1}], "abc": [0.5, 0.3680764999999999, 0.08503650000000018], "xyz": [1.961647, 5.759948171669999, 0.8023709096190017], "properties": {}, "label": "Er"}, {"species": [{"element": "Er", "occu": 1}], "abc": [0.5, 0.6319235000000001, 0.08503650000000018], "xyz": [1.961647, 9.888831828330002, 0.8023709096190017], "properties": {}, "label": "Er"}, {"species": [{"element": "Er", "occu": 1}], "abc": [0.5, 0.18455900000000014, 0.8754980000000001], "xyz": [1.961647, 2.8881231880200025, 8.260854181788002], "properties": {}, "label": "Er"}, {"species": [{"element": "Er", "occu": 1}], "abc": [0.5, 0.815441, 0.8754980000000001], "xyz": [1.961647, 12.76065681198, 8.260854181788002], "properties": {}, "label": "Er"}, {"species": [{"element": "Er", "occu": 1}], "abc": [0.0, 0.6461655000000001, 0.7325805000000001], "xyz": [0.0, 10.111701753090001, 6.912340961283001], "properties": {}, "label": "Er"}, {"species": [{"element": "Er", "occu": 1}], "abc": [0.0, 0.35383450000000005, 0.7325805000000001], "xyz": [0.0, 5.537078246910001, 6.912340961283001], "properties": {}, "label": "Er"}, {"species": [{"element": "Er", "occu": 1}], "abc": [0.5, 0.5, 0.5003870000000001], "xyz": [1.961647, 7.82439, 4.7214545795220015], "properties": {}, "label": "Er"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.5, 0.0, 0.7364870000000001], "xyz": [1.961647, 0.0, 6.949201156122001], "properties": {}, "label": "Te"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.0, 0.0, 0.3381940000000001], "xyz": [0.0, 0.0, 3.191065335564001], "properties": {}, "label": "Te"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.0, 0.5, 0.2364870000000001], "xyz": [0.0, 7.82439, 2.231398156122001], "properties": {}, "label": "Te"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.5, 0.5, 0.8381940000000001], "xyz": [1.961647, 7.82439, 7.908868335564001], "properties": {}, "label": "Te"}, {"species": [{"element": "Ir", "occu": 1}], "abc": [0.5, 0.262165, 0.5739210000000001], "xyz": [1.961647, 4.1025624087, 5.415292431126002], "properties": {}, "label": "Ir"}, {"species": [{"element": "Ir", "occu": 1}], "abc": [0.5, 0.737835, 0.5739210000000001], "xyz": [1.961647, 11.546217591300001, 5.415292431126002], "properties": {}, "label": "Ir"}, {"species": [{"element": "Ir", "occu": 1}], "abc": [0.0, 0.762165, 0.07392100000000013], "xyz": [0.0, 11.9269524087, 0.6974894311260011], "properties": {}, "label": "Ir"}, {"species": [{"element": "Ir", "occu": 1}], "abc": [0.0, 0.23783500000000002, 0.07392100000000013], "xyz": [0.0, 3.7218275913000003, 0.6974894311260011], "properties": {}, "label": "Ir"}]} | false | 44 | orthorhombic | -6.015237 | -6.015237 | -0.930008 | 0.029202 | false | null | AVAILABLE | null | 0 | 4.9022 | 4.9197 | 4.918579 | false | true | None | null | AVAILABLE | false | NM | 0.093033 | 0.000321 | 0.093033 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [] | true | 71,303 |
mp-1245981 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[12.243544, 0.0, 0.0], [0.0, 12.243544, 0.0], [0.0, 0.0, 12.243544]], "pbc": [true, true, true], "a": 12.243544, "b": 12.243544, "c": 12.243544, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 1835.3607459685622}, "properties": {}, "sites": [{"species": [{"element": "Y", "occu": 1}], "abc": [0.875, 0.125, 0.875], "xyz": [10.713101, 1.530443, 10.713101], "properties": {}, "label": "Y"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.875, 0.875, 0.125], "xyz": [10.713101, 10.713101, 1.530443], "properties": {}, "label": "Y"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.625, 0.375, 0.875], "xyz": [7.652215, 4.591329, 10.713101], "properties": {}, "label": "Y"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.125, 0.125, 0.125], "xyz": [1.530443, 1.530443, 1.530443], "properties": {}, "label": "Y"}, {"species": [{"element": "Y", "occu": 1}], "abc": 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0.000854 | 0.000002 | 0.000427 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"S2-",
"Pt4+",
"Y3+"
] | true | 59,758 |
mp-1475733 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.700384, 0.0, 0.0], [-2.3993409999999993, 7.5539689999999995, 0.0], [-2.0305999999999997, -3.8885899999999998, 7.085382000000001]], "pbc": [true, true, true], "a": 7.700384, "b": 7.9258617756835745, "c": 8.33349306317729, "alpha": 111.7750557354465, "beta": 104.10309072094321, "gamma": 107.62122907718427, "volume": 412.1457737932134}, "properties": {}, "sites": [{"species": [{"element": "Pd", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [3.850192, 0.0, 0.0], "properties": {}, "label": "Pd"}, {"species": [{"element": "Au", "occu": 1}], "abc": [0.750566, 0.734233, 0.705118], "xyz": [2.5861584660909998, 2.804458517157, 4.996030385076001], "properties": {}, "label": "Au"}, {"species": [{"element": "Au", "occu": 1}], "abc": [0.24943400000000004, 0.265767, 0.294882], "xyz": [0.6842845339090006, 0.8609204828429999, 2.0893516149240003], "properties": {}, "label": "Au"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.27186999999999995, 0.832302, 0.96078], "xyz": [-1.8544327829019998, 2.551104006438, 6.807493317960001], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.72813, 0.167698, 0.03922000000000003], "xyz": [5.124875782902, 1.1142749935619998, 0.2778886820400003], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.687908, 0.203252, 0.717988], "xyz": [3.35153846694, -1.2566016497319998, 5.087219251416], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.31209200000000004, 0.796748, 0.28201200000000004], "xyz": [-0.08109546693999914, 4.921980649731999, 1.9981627485840006], "properties": {}, "label": "N"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.680713, 0.804669, 0.966194], "xyz": [1.3491226342630012, 2.321312354800999, 6.845853576108001], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.319287, 0.19533100000000003, 0.033806], "xyz": [1.921320365737, 1.3440666451990002, 0.23952842389200005], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.955343, 0.6106940000000001, 0.789588], "xyz": [4.287907406258001, 1.5427795435660006, 5.594532602616001], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.04465699999999995, 0.38930599999999993, 0.21041200000000004], "xyz": [-1.017464406258, 2.122599456433999, 1.4908493973840005], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.831132, 0.656996, 0.460268], "xyz": [3.889057914252, 3.173133875004, 3.2611746023760007], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.16886800000000002, 0.343004, 0.539732], "xyz": [-0.6186149142519994, 0.4922451249959998, 3.8242073976240003], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.538933, 0.852731, 0.630578], "xyz": [0.8235469132010005, 3.9894442343190004, 4.467886010796001], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.461067, 0.14726899999999998, 0.36942200000000003], "xyz": [2.446896086799, -0.32406523431900025, 2.6174959892040004], "properties": {}, "label": "Cl"}]} | false | 2 | triclinic | -2.668561 | -12.820144 | 1.170849 | 1.460567 | false | null | AVAILABLE | null | 0 | null | null | -0.019803 | false | true | None | AVAILABLE | AVAILABLE | true | FM | 1.971519 | 0.004784 | 1.971519 | 2 | 2 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Cl-",
"Pd2+",
"Au5+",
"N-"
] | true | 117,221 |
mp-861182 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.86118658, 0.0, 0.0], [0.0, 5.86118658, 0.0], [0.0, 0.0, 10.6900022]], "pbc": [true, true, true], "a": 5.86118658, "b": 5.86118658, "c": 10.6900022, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 367.23907744008363}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 2.93059329, 0.0], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [2.93059329, 0.0, 0.0], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.5, 0.21681467], "xyz": [2.93059329, 2.93059329, 2.317749299292274], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.0, 0.28318533], "xyz": [0.0, 0.0, 3.027251800707726], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [2.93059329, 0.0, 5.3450011], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 2.93059329, 5.3450011], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.0, 0.71681467], "xyz": [0.0, 0.0, 7.662750399292274], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.5, 0.78318533], "xyz": [2.93059329, 2.93059329, 8.372252900707727], "properties": {}, "label": "Li"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.93059329, 2.93059329, 5.3450011], "properties": {}, "label": "Ti"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.22160942499999997, 0.22160942499999997, 0.12133595500000005], "xyz": [1.2988941878115163, 1.2988941878115163, 1.2970816258891016], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.721609425, 0.27839057500000003, 0.37866404499999995], "xyz": [4.229487477811516, 1.6316991021884837, 4.047919474110898], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.778390575, 0.778390575, 0.12133595500000005], "xyz": [4.562292392188484, 4.562292392188484, 1.2970816258891016], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.27839057500000003, 0.721609425, 0.37866404499999995], "xyz": [1.6316991021884837, 4.229487477811516, 4.047919474110898], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.721609425, 0.721609425, 0.621335955], "xyz": [4.229487477811516, 4.229487477811516, 6.642082725889102], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.22160942500000003, 0.778390575, 0.878664045], "xyz": [1.2988941878115166, 4.562292392188484, 9.3929205741109], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.278390575, 0.278390575, 0.621335955], "xyz": [1.6316991021884835, 1.6316991021884835, 6.642082725889102], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.778390575, 0.22160942500000003, 0.878664045], "xyz": [4.562292392188484, 1.2988941878115166, 9.3929205741109], "properties": {}, "label": "S"}]} | false | 121 | tetragonal | -7.571126 | -5.100095 | -1.535137 | 0.011638 | false | null | AVAILABLE | null | 2.4742 | 2.6137 | 0.1395 | 0.214237 | false | false | None | null | null | false | NM | 0 | 0 | 0 | 0 | 0 | null | AVAILABLE | AVAILABLE | 0.405 | 0.253 | 7.032235 | 2.989518 | 4.042717 | 2.010651 | 0.11194 | [
"Ti4+",
"Li+",
"S2-"
] | true | 23,670 |
mp-1222586 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.228398, 0.0, 0.0], [0.0, 4.726455, 0.0], [-0.10069800000000302, 0.0, 27.494653]], "pbc": [true, true, true], "a": 8.228398, "b": 4.726455, "c": 27.4948374004578, "alpha": 90.0, "beta": 90.20984242313304, "gamma": 90.0, "volume": 1069.298752905584}, "properties": {}, "sites": [{"species": [{"element": "Na", "occu": 1}], "abc": [0.4761330000000002, 0.5, 0.10868500000000009], "xyz": [3.9068674628040014, 2.3632275, 2.988256361305002], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.47537200000000024, 0.5, 0.4387850000000002], "xyz": [3.867365242126001, 2.3632275, 12.064241316605006], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.4779460000000002, 0.5, 0.7741600000000002], "xyz": [3.8547735468279996, 2.3632275, 21.285260566480005], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", 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mp-867918 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.78802774, 0.0, 0.0], [0.0, 6.78802774, 0.0], [0.0, 0.0, 6.78802774]], "pbc": [true, true, true], "a": 6.78802774, "b": 6.78802774, "c": 6.78802774, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 312.77413041095}, "properties": {}, "sites": [{"species": [{"element": "Er", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 3.39401387, 0.0], "properties": {}, "label": "Er"}, {"species": [{"element": "Er", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 3.39401387], "properties": {}, "label": "Er"}, {"species": [{"element": "Er", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [3.39401387, 3.39401387, 3.39401387], "properties": {}, "label": "Er"}, {"species": [{"element": "Er", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [3.39401387, 0.0, 0.0], "properties": {}, "label": "Er"}, {"species": [{"element": "Pa", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Pa"}, {"species": [{"element": "Pa", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 3.39401387, 3.39401387], "properties": {}, "label": "Pa"}, {"species": [{"element": "Pa", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [3.39401387, 0.0, 3.39401387], "properties": {}, "label": "Pa"}, {"species": [{"element": "Pa", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [3.39401387, 3.39401387, 0.0], "properties": {}, "label": "Pa"}, {"species": [{"element": "Ru", "occu": 1}], "abc": [0.75, 0.75, 0.25], "xyz": [5.091020805, 5.091020805, 1.697006935], "properties": {}, "label": "Ru"}, {"species": [{"element": "Ru", "occu": 1}], "abc": [0.25, 0.75, 0.25], "xyz": [1.697006935, 5.091020805, 1.697006935], "properties": {}, "label": "Ru"}, {"species": [{"element": "Ru", "occu": 1}], "abc": [0.75, 0.25, 0.75], "xyz": [5.091020805, 1.697006935, 5.091020805], "properties": {}, "label": "Ru"}, {"species": [{"element": "Ru", "occu": 1}], "abc": [0.25, 0.25, 0.75], "xyz": [1.697006935, 1.697006935, 5.091020805], "properties": {}, "label": "Ru"}, {"species": [{"element": "Ru", "occu": 1}], "abc": [0.25, 0.75, 0.75], "xyz": [1.697006935, 5.091020805, 5.091020805], "properties": {}, "label": "Ru"}, {"species": [{"element": "Ru", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [5.091020805, 5.091020805, 5.091020805], "properties": {}, "label": "Ru"}, {"species": [{"element": "Ru", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [1.697006935, 1.697006935, 1.697006935], "properties": {}, "label": "Ru"}, {"species": [{"element": "Ru", "occu": 1}], "abc": [0.75, 0.25, 0.25], "xyz": [5.091020805, 1.697006935, 1.697006935], "properties": {}, "label": "Ru"}]} | false | 225 | cubic | -40.885552 | -8.59943 | -0.434225 | 0 | true | -0.162282 | null | AVAILABLE | 0 | null | null | 8.147646 | false | true | None | AVAILABLE | AVAILABLE | true | FM | 0.101588 | 0.001299 | 0.101588 | 2 | 1 | AVAILABLE | AVAILABLE | AVAILABLE | 18.333 | 0.892 | null | null | null | null | null | [] | true | 62,742 |
mp-23126 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.363296180126589, 0.0, 0.0], [-2.6816480900632946, 4.644750740009666, 0.0], [0.0, 0.0, 9.563563]], "pbc": [true, true, true], "a": 5.363296180126589, "b": 5.363296180126588, "c": 9.563563, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 238.23958101127613}, "properties": {}, "sites": [{"species": [{"element": "K", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 4.7817815], "properties": {}, "label": "K"}, {"species": [{"element": "As", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.785279], "xyz": [2.6816480900632946, 1.5482502466698886, 7.510065189076999], "properties": {}, "label": "As"}, {"species": [{"element": "As", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.785279], "xyz": [0.0, 3.0965004933397773, 7.510065189076999], "properties": {}, "label": "As"}, {"species": [{"element": "As", "occu": 1}], "abc": [0.33333333333333337, 0.6666666666666667, 0.21472100000000005], "xyz": [0.0, 3.0965004933397777, 2.0534978109230004], "properties": {}, "label": "As"}, {"species": [{"element": "As", "occu": 1}], "abc": [0.6666666666666667, 0.33333333333333337, 0.21472100000000005], "xyz": [2.681648090063295, 1.5482502466698889, 2.0534978109230004], "properties": {}, "label": "As"}, {"species": [{"element": "I", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "I"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.0, 0.319083], "xyz": [2.6816480900632946, 0.0, 3.051570372729], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.5, 0.680917], "xyz": [1.3408240450316473, 2.322375370004833, 6.511992627271], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.0, 0.680917], "xyz": [2.6816480900632946, 0.0, 6.511992627271], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.5, 0.680917], "xyz": [-1.3408240450316473, 2.322375370004833, 6.511992627271], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.5, 0.319083], "xyz": [1.3408240450316473, 2.322375370004833, 3.051570372729], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.5, 0.319083], "xyz": [-1.3408240450316473, 2.322375370004833, 3.051570372729], "properties": {}, "label": "O"}]} | false | 191 | hexagonal | -5.537786 | -5.91287 | -1.662969 | 0 | true | -0.027278 | null | AVAILABLE | 2.3379 | 4.0849 | 1.747 | 1.795982 | false | false | None | AVAILABLE | AVAILABLE | false | NM | 0.000764 | 0.000003 | 0.000764 | 0 | 0 | null | null | null | null | null | 13.449087 | 9.304566 | 4.144522 | 2.03581 | null | [
"I-",
"O2-",
"As3+",
"K+"
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mp-1214051 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[9.718142065131817, 0.0, 0.0], [-4.859071032565908, 8.41615790599032, 0.0], [0.0, 0.0, 6.822267]], "pbc": [true, true, true], "a": 9.718142065131817, "b": 9.718142065131817, "c": 6.822267, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 557.9892485508324}, "properties": {}, "sites": [{"species": [{"element": "Ca", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.501785], "xyz": [4.859071032565908, 2.8053859686634395, 3.4233112465950004], "properties": {}, "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.33333333333333337, 0.6666666666666667, 0.49821499999999996], "xyz": [0.0, 5.61077193732688, 3.3989557534049997], "properties": {}, "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.0017849999999999255], "xyz": [0.0, 5.610771937326879, 0.012177746594999492], 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"P5+",
"C-",
"O2-",
"Ca2+"
] | true | 107,049 |
mp-1084785 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.059204, 0.0, 0.0], [0.0, 8.059204, 0.0], [0.0, 0.0, 8.059204]], "pbc": [true, true, true], "a": 8.059204, "b": 8.059204, "c": 8.059204, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 523.4514982435304}, "properties": {}, "sites": [{"species": [{"element": "K", "occu": 1}], "abc": [0.25, 0.75, 0.25], "xyz": [2.014801, 6.044402999999999, 2.014801], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 4.029602], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.25, 0.25, 0.75], "xyz": [2.014801, 2.014801, 6.044402999999999], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 4.029602, 0.0], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": 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"K+",
"O2-",
"Al3+"
] | false | 60,141 |
mp-1034649 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.28503396, 0.0, 0.0], [0.0, 8.61566225, 0.0], [0.0, 0.0, 8.40746211]], "pbc": [true, true, true], "a": 4.28503396, "b": 8.61566225, "c": 8.40746211, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 310.39009396636675}, "properties": {}, "sites": [{"species": [{"element": "Na", "occu": 1}], "abc": [0.0, 0.0, 0.99811276], "xyz": [0.0, 0.0, 8.391595211207525], "properties": {}, "label": "Na"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.5, 0.99606348], "xyz": [0.0, 4.307831125, 8.374365967254743], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.0, 0.49826963999999996], "xyz": [0.0, 0.0, 4.18918311886334], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.24714845999999988, 0.99940076], "xyz": [2.14251698, 2.1293476569676337, 8.402424022405205], "properties": {}, "label": 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null | null | [
"O2-",
"Mg2+",
"Na+",
"B+"
] | true | 114,219 |
mp-1217545 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.699563, 0.0, 0.0], [0.0, 8.494214, 0.0], [0.0, 0.0, 8.539802000000059]], "pbc": [true, true, true], "a": 4.699563, "b": 8.494214, "c": 8.539802000000059, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 340.90115731466057}, "properties": {}, "sites": [{"species": [{"element": "Tb", "occu": 1}], "abc": [0.5, 0.5, 0.493418], "xyz": [2.3497815, 4.247107, 4.213692023236029], "properties": {}, "label": "Tb"}, {"species": [{"element": "Tb", "occu": 1}], "abc": [0.0, 0.0, 0.993418], "xyz": [0.0, 0.0, 8.483593023236057], "properties": {}, "label": "Tb"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.0, 0.5, 0.27051400000000003], "xyz": [0.0, 4.247107, 2.310135998228016], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.0, 0.5, 0.727418], "xyz": [0.0, 4.247107, 6.212005691236043], "properties": {}, "label": "Fe"}, {"species": 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orthorhombic | -8.366991 | -8.366991 | -0.009011 | 0.008276 | false | null | AVAILABLE | null | 0 | null | null | 5.20754 | false | true | None | null | null | true | FiM | 21.263487 | 0.124749 | 21.263487 | 13 | 8 | AVAILABLE | null | null | null | null | null | null | null | null | null | [] | true | 71,311 |
mp-1044945 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[14.294439, 0.0, 0.0], [0.0, 6.234854, 0.0], [0.0, 0.0, 7.141817]], "pbc": [true, true, true], "a": 14.294439, "b": 6.234854, "c": 7.141817, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 636.5054426990104}, "properties": {}, "sites": [{"species": [{"element": "Mg", "occu": 1}], "abc": [0.7765659999999999, 0.25, 0.3963219999999999], "xyz": [11.100575316473998, 1.5587135, 2.830459197073999], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.27656599999999987, 0.25, 0.1036780000000001], "xyz": [3.9533558164739984, 1.5587135, 0.7404493029260008], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.7234340000000001, 0.75, 0.8963219999999998], "xyz": [10.341083183526003, 4.676140500000001, 6.401367697073998], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": 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"Cu3+",
"Mg2+",
"O-",
"O2-",
"Cu2+",
"P5+"
] | true | 130,363 |
mp-1079890 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.06969186, 0.0, 0.0], [0.0, 8.05581284, 0.0], [0.0, 0.0, 5.20304619]], "pbc": [true, true, true], "a": 5.06969186, "b": 8.05581284, "c": 5.20304619, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 212.49494954780238}, "properties": {}, "sites": [{"species": [{"element": "Al", "occu": 1}], "abc": [0.25, 0.0, 0.5], "xyz": [1.267422965, 0.0, 2.601523095], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.75, 0.0, 0.5], "xyz": [3.802268895, 0.0, 2.601523095], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.5, 0.75, 0.17188058999999994], "xyz": [2.53484593, 6.041859629999999, 0.8943026489344519], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.5, 0.25, 0.82811941], "xyz": [2.53484593, 2.01395321, 4.308743541065548], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.75, 0.5, 0.5], "xyz": [3.802268895, 4.02790642, 2.601523095], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.25, 0.5, 0.5], "xyz": [1.267422965, 4.02790642, 2.601523095], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.0, 0.25, 0.17188058999999994], "xyz": [0.0, 2.01395321, 0.8943026489344519], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.0, 0.75, 0.82811941], "xyz": [0.0, 6.041859629999999, 4.308743541065548], "properties": {}, "label": "Al"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.25, 0.0, 0.0], "xyz": [1.267422965, 0.0, 0.0], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.75, 0.0, 0.0], "xyz": [3.802268895, 0.0, 0.0], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.75, 0.5, 0.0], "xyz": [3.802268895, 4.02790642, 0.0], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.25, 0.5, 0.0], "xyz": [1.267422965, 4.02790642, 0.0], "properties": {}, "label": "Cu"}, {"species": [{"element": "Ir", "occu": 1}], "abc": [0.5, 0.25, 0.3195835599999999], "xyz": [2.53484593, 2.01395321, 1.662808024244636], "properties": {}, "label": "Ir"}, {"species": [{"element": "Ir", "occu": 1}], "abc": [0.5, 0.75, 0.6804164400000001], "xyz": [2.53484593, 6.041859629999999, 3.5402381657553645], "properties": {}, "label": "Ir"}, {"species": [{"element": "Ir", "occu": 1}], "abc": [0.0, 0.75, 0.3195835599999999], "xyz": [0.0, 6.041859629999999, 1.662808024244636], "properties": {}, "label": "Ir"}, {"species": [{"element": "Ir", "occu": 1}], "abc": [0.0, 0.25, 0.6804164400000001], "xyz": [0.0, 2.01395321, 3.5402381657553645], "properties": {}, "label": "Ir"}]} | false | 67 | orthorhombic | -19.909568 | -19.909568 | -0.741982 | 0 | true | -0.058275 | null | null | 0 | null | null | 9.457506 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [] | false | 75,968 |
mp-1228789 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.894567, 0.0, 0.0], [0.008244000000000097, 11.792495999999998, 0.0], [0.01226900000000027, 3.924272, 11.752496]], "pbc": [true, true, true], "a": 3.894567, "b": 11.792498881643024, "c": 12.390368174043942, "alpha": 71.53530933160101, "beta": 89.94326544426703, "gamma": 89.95994517790324, "volume": 539.7529557462359}, "properties": {}, "sites": [{"species": [{"element": "Ba", "occu": 1}], "abc": [0.504507, 0.230991, 0.818486], "xyz": [1.9767826080070003, 5.935922135727999, 9.619253441056001], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.49957699999999994, 0.560996, 0.8171710000000001], "xyz": [1.960286820182, 9.822344360528, 9.603798908816001], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.49516800000000005, 0.890238, 0.818473], "xyz": [1.9458459195650004, 13.710038730703998, 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"Co3+",
"O2-",
"Cu2+",
"Y3+",
"Co4+",
"Ba2+"
] | true | 143,380 |
mp-1037887 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.525744, 0.0, 0.0], [0.0, 8.525744, 0.0], [0.0, 0.0, 8.529349]], "pbc": [true, true, true], "a": 8.525744, "b": 8.525744, "c": 8.529349, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 619.9839706373614}, "properties": {}, "sites": [{"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 4.262872, 0.0], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [4.262872, 0.0, 0.0], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 4.2646745], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 4.262872, 4.2646745], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [4.262872, 0.0, 4.2646745], "properties": 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6.00074 | 2 | 2 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Mn2+",
"B2+",
"O2-",
"Mg2+"
] | true | 96,632 |
mp-1220328 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.8510530000000003, 0.0, 0.0], [0.0, 4.511839, 0.0], [0.0, 0.0, 7.841668]], "pbc": [true, true, true], "a": 3.8510530000000003, "b": 4.511839, "c": 7.841668, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 136.25157800540356}, "properties": {}, "sites": [{"species": [{"element": "Nd", "occu": 1}], "abc": [0.0, 0.5, 0.0021029999999999994], "xyz": [0.0, 2.2559195, 0.016491027803999997], "properties": {}, "label": "Nd"}, {"species": [{"element": "Nd", "occu": 1}], "abc": [0.0, 0.0, 0.4979699999999999], "xyz": [0.0, 0.0, 3.9049154139599995], "properties": {}, "label": "Nd"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.5, 0.0, 0.832849], "xyz": [1.9255265000000001, 0.0, 6.530925352132], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.5, 0.0, 0.16792499999999996], "xyz": [1.9255265000000001, 0.0, 1.3168120988999998], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.5, 0.5, 0.664363], "xyz": [1.9255265000000001, 2.2559195, 5.2097140774840005], "properties": {}, "label": "Al"}, {"species": [{"element": "Ga", "occu": 1}], "abc": [0.5, 0.5, 0.3347899999999999], "xyz": [1.9255265000000001, 2.2559195, 2.6253120297199994], "properties": {}, "label": "Ga"}]} | false | 25 | orthorhombic | -4.489929 | -15.674726 | -0.595544 | 0.026607 | false | null | AVAILABLE | null | 0 | null | null | 4.946671 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0.000013 | 0 | 0.000013 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [] | true | 60,753 |
mp-1205873 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.934128941284925, 0.0, 0.0], [-2.4670644706424625, 4.273081008700761, 0.0], [0.0, 0.0, 8.96839011]], "pbc": [true, true, true], "a": 4.934128941284925, "b": 4.934128941284925, "c": 8.96839011, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 189.08893326879237}, "properties": {}, "sites": [{"species": [{"element": "Mg", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.75], "xyz": [2.4670644706424625, 1.424360336233587, 6.726292582499999], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.33333333333333337, 0.6666666666666667, 0.25], "xyz": [0.0, 2.8487206724671745, 2.2420975275], "properties": {}, "label": "Mg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.07396256000000001], "xyz": [2.4670644706424625, 1.424360336233587, 0.6633250916142817], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.33333333333333337, 0.6666666666666667, 0.92603744], "xyz": [0.0, 2.8487206724671745, 8.305065018385719], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.57396256], "xyz": [0.0, 2.848720672467174, 5.147520146614282], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.6666666666666667, 0.33333333333333337, 0.42603744], "xyz": [2.4670644706424625, 1.4243603362335873, 3.820869963385718], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.0, 0.0, 0.75], "xyz": [0.0, 0.0, 6.726292582499999], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.0, 0.0, 0.25], "xyz": [0.0, 0.0, 2.2420975275], "properties": {}, "label": "Hg"}]} | false | 194 | hexagonal | -38.135691 | -0.706925 | -0.067054 | 0.031561 | false | null | AVAILABLE | null | 0 | null | null | 2.536965 | false | true | None | null | null | false | NM | 0.000001 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [] | true | 12,083 |
mp-726237 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[13.66042, 0.0, 0.0], [0.0, 10.488828, 0.0], [0.0, 0.0, 7.897387]], "pbc": [true, true, true], "a": 13.66042, "b": 10.488828, "c": 7.897387, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 1131.5517913909105}, "properties": {}, "sites": [{"species": [{"element": "Rb", "occu": 1}], "abc": [0.638172, 0.4870790000000002, 0.683583], "xyz": [8.717697552239999, 5.108887853412002, 5.398519497621001], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.13817199999999996, 0.012920999999999794, 0.816417], "xyz": [1.8874875522399994, 0.13552614658799783, 6.4475610023789995], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.36182800000000004, 0.9870790000000003, 0.31641699999999995], "xyz": [4.9427224477600005, 10.353301853412002, 2.4988675023789995], "properties": {}, "label": "Rb"}, {"species": [{"element": 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0.000026 | 0.010025 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
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mp-1312206 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.7587948636077275, 0.0, 0.0], [1.7055916527480905, 6.44802322422221, 0.0], [1.7470494650661945, 0.2705775728360659, 6.452886278929783]], "pbc": [true, true, true], "a": 5.7587948636077275, "b": 6.6697860824791775, "c": 6.690675256288425, "alpha": 83.92276449445743, "beta": 74.86364503521276, "gamma": 75.18380099626302, "volume": 239.6140132477019}, "properties": {}, "sites": [{"species": [{"element": "V", "occu": 1}], "abc": [0.74439204, 0.20548159999999993, 0.3876058499999999], "xyz": [5.3144353511148275, 1.4298275790603983, 2.501176471097915], "properties": {}, "label": "V"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.24519513999999998, 0.3905197299999999, 0.20464276000000003], "xyz": [2.4356167289226853, 2.5734520298562598, 1.3205364580863208], "properties": {}, "label": "V"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.75480486, 0.6094802700000002, 0.79535724], "xyz": [6.7758192524993275, 4.145148767202016, 5.132349820843462], "properties": {}, "label": "V"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.25560795999999997, 0.7945184000000001, 0.6123941500000001], "xyz": [3.8970006303071845, 5.2887732179978775, 3.9517098078318678], "properties": {}, "label": "V"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.24578571999999999, 0.9166638299999998, 0.08935570000000004], "xyz": [3.134992546593837, 5.934847313069546, 0.5766021704741662], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.75421428, 0.08333617000000015, 0.9106443], "xyz": [6.0764434348281755, 0.7837534839887295, 5.876284108455616], "properties": {}, "label": "Fe"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.63982103, 0.8090354699999999, 0.9623338], "xyz": [6.745726956106452, 5.477065443641638, 6.209830573770358], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.13998509999999997, 0.9664313999999999, 0.8075927], "xyz": [3.8653871981816286, 6.450088584423709, 5.211303852793857], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8600149, 0.03356860000000006, 0.19240729999999995], "xyz": [5.346048783240384, 0.2685122126345668, 1.241582426135926], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.36017897, 0.19096453000000013, 0.03766619999999998], "xyz": [2.4657090253155602, 1.2415353534166376, 0.24305570515942487], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.76674351, 0.37453990999999986, 0.91732046], "xyz": [6.656934950146857, 2.663248381657759, 5.919364609715557], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.72904595, 0.08817923999999998, 0.6231031200000001], "xyz": [5.437415820360764, 0.7371795172504438, 4.020813573406339], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.27095404999999995, 0.91182076, 0.3768968799999999], "xyz": [3.774020161061248, 5.981421279807832, 2.432072705523444], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.23325649000000004, 0.6254600900000001, 0.08267954], "xyz": [2.5545010312751564, 4.055352415400517, 0.5335216692142261], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.55675366, 0.6506000799999999, 0.6261575], "xyz": [5.409816308650228, 4.364508602083926, 4.040523140198975], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.05373158999999994, 0.6244479899999998, 0.6520114000000001], "xyz": [2.5135786514118594, 4.202874803912322, 4.207355416765799], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9462684100000001, 0.37555201000000016, 0.34798859999999987], "xyz": [6.6978573300101525, 2.5157259931459532, 2.245530862163984], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.44324633999999996, 0.3493999200000001, 0.37384249999999997], "xyz": [3.8016196727717837, 2.3540921949743496, 2.412363138730807], "properties": {}, "label": "O"}]} | false | 2 | triclinic | -10.983094 | -8.455308 | -2.194039 | 0.033035 | false | null | AVAILABLE | null | 1.923 | 2.0288 | 0.1058 | 2.028827 | false | false | None | null | null | true | FiM | 8.008394 | 0.033422 | 4.004197 | 4 | 3 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"O2-",
"V5+",
"V4+",
"Fe3+"
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mp-1216963 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.640076616864678, 0.0, 0.0], [-1.820038308432339, 3.152398821926526, 0.0], [0.0, 0.0, 5.936039]], "pbc": [true, true, true], "a": 3.640076616864678, "b": 3.640076616864678, "c": 5.936039, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 68.11588866903685}, "properties": {}, "sites": [{"species": [{"element": "Ti", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Ti"}, {"species": [{"element": "Cr", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 2.9680195], "properties": {}, "label": "Cr"}, {"species": [{"element": "As", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.2641999999999999], "xyz": [1.820038308432339, 1.050799607308842, 1.5683015037999992], "properties": {}, "label": "As"}, {"species": [{"element": "As", "occu": 1}], "abc": [0.33333333333333337, 0.6666666666666667, 0.7358000000000001], "xyz": [0.0, 2.1015992146176843, 4.367737496200001], "properties": {}, "label": "As"}]} | false | 164 | trigonal | -7.265691 | -7.265691 | -0.543495 | 0 | true | -0.000086 | null | null | 0 | null | null | 6.201192 | false | true | None | AVAILABLE | AVAILABLE | true | FM | 2.579578 | 0.03787 | 2.579578 | 1 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Ti3+",
"Cr3+",
"As3-"
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mp-754028 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.387229930184697, 0.0, 0.0], [0.0, 5.390629361087812, 0.0], [-2.635169521727932, 0.0, 5.453280115149247]], "pbc": [true, true, true], "a": 8.387229930184697, "b": 5.390629361087812, "c": 6.056598255004702, "alpha": 90.0, "beta": 115.79106484645875, "gamma": 90.0, "volume": 246.5561431985286}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.25, 0.25, 0.5], "xyz": [0.7792227216822083, 1.347657340271953, 2.7266400575746235], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25, 0.75, 0.5], "xyz": [0.7792227216822083, 4.042972020815859, 2.7266400575746235], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.75, 0.75, 0.5], "xyz": [4.972837686774557, 4.042972020815859, 2.7266400575746235], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.75, 0.25, 0.5], "xyz": [4.972837686774557, 1.347657340271953, 2.7266400575746235], "properties": {}, "label": "Li"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [4.193614965092348, 2.695314680543906, 0.0], "properties": {}, "label": "Fe"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.5805385000000001, 0.0, 0.7593769999999997], "xyz": [2.868022756923338, 0.0, 4.141095494001688], "properties": {}, "label": "C"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.41946149999999993, 0.0, 0.24062300000000025], "xyz": [2.8840376515334265, 0.0, 1.3121846211475585], "properties": {}, "label": "C"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.08053850000000007, 0.5, 0.7593769999999997], "xyz": [-1.3255922081690101, 2.695314680543906, 4.141095494001688], "properties": {}, "label": "C"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.9194614999999999, 0.5, 0.24062300000000025], "xyz": [7.077652616625776, 2.695314680543906, 1.3121846211475585], "properties": {}, "label": "C"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7282195, 0.0, 0.7336670000000001], "xyz": [4.174407468646568, 0.0, 4.0008916622412025], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.2717805, 0.0, 0.26633299999999993], "xyz": [1.5776529398101966, 0.0, 1.452388452908044], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5053405000000001, 0.20859649999999996, 0.7607134999999998], "xyz": [2.23379793656752, 1.1244664175201535, 4.1483838028755855], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5053405000000001, 0.7914035, 0.7607134999999998], "xyz": [2.23379793656752, 4.266162943567658, 4.1483838028755855], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.4946594999999999, 0.20859649999999996, 0.23928650000000018], "xyz": [3.518262471889245, 1.1244664175201535, 1.3048963122736612], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.4946594999999999, 0.7914035, 0.23928650000000018], "xyz": [3.518262471889245, 4.266162943567658, 1.3048963122736612], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.22821950000000002, 0.5, 0.7336670000000001], "xyz": [-0.019207496445780237, 2.695314680543906, 4.0008916622412025], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7717805, 0.5, 0.26633299999999993], "xyz": [5.771267904902546, 2.695314680543906, 1.452388452908044], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.00534049999999997, 0.7085965, 0.7607134999999998], "xyz": [-1.9598170285248295, 3.8197810980640594, 4.1483838028755855], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.00534049999999997, 0.2914034999999999, 0.7607134999999998], "xyz": [-1.9598170285248295, 1.5708482630237517, 4.1483838028755855], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9946594999999999, 0.7085965, 0.23928650000000018], "xyz": [7.7118774369815934, 3.8197810980640594, 1.3048963122736612], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.9946594999999999, 0.2914034999999999, 0.23928650000000018], "xyz": [7.7118774369815934, 1.5708482630237517, 1.3048963122736612], "properties": {}, "label": "O"}]} | false | 12 | monoclinic | -6.850083 | -7.429901 | -1.933649 | 0.103809 | false | null | AVAILABLE | null | 3.4101 | 4.0893 | 0.6792 | 0.723519 | true | false | None | AVAILABLE | AVAILABLE | true | AFM | 0 | 0 | 0 | 2 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Li+",
"C4+",
"Fe2+",
"O2-"
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mp-1196499 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[24.189662, 0.0, 0.0], [0.0, 24.189662, 0.0], [0.0, 0.0, 24.189662]], "pbc": [true, true, true], "a": 24.189662, "b": 24.189662, "c": 24.189662, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 14154.332719005246}, "properties": {}, "sites": [{"species": [{"element": "Ba", "occu": 1}], "abc": [0.9033816666666665, 0.4033816666666666, 0.9033816666666665], "xyz": [21.852497173663327, 9.757666173663331, 21.852497173663327], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.4033816666666666, 0.09661833333333347, 0.09661833333333347], "xyz": [9.757666173663331, 2.3371648263366698, 2.3371648263366698], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.5966183333333335, 0.09661833333333347, 0.9033816666666665], "xyz": [14.431995826336669, 2.3371648263366698, 21.852497173663327], "properties": {}, "label": 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mp-504935 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.02353639, 0.0, 0.0], [0.0, 10.57764246, 0.0], [0.0, 0.0, 6.96996876]], "pbc": [true, true, true], "a": 6.02353639, "b": 10.57764246, "c": 6.96996876, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 444.0902650683893}, "properties": {}, "sites": [{"species": [{"element": "K", "occu": 1}], "abc": [0.76845731, 0.9141863499999999, 0.38799934000000025], "xyz": [4.628830570946511, 9.66993635211242, 2.70434327870062], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.26845731000000006, 0.5858136500000001, 0.11200065999999975], "xyz": [1.6170623759465113, 6.19652733788758, 0.7806411012993799], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.73154269, 0.08581365000000007, 0.8879993400000002], "xyz": [4.406474014053489, 0.9077061078875798, 6.189327658700621], "properties": {}, "label": "K"}, {"species": 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"K+",
"O2-",
"Pb4+"
] | false | 84,154 |
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"U6+",
"Cs+",
"O2-",
"Si4+"
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mp-1234533 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.191785136334996, 0.0, 0.0], [2.5261566824946398, 6.481333295015901, 0.0], [2.5600797266060793, -0.38542075732272196, 6.729607590053325]], "pbc": [true, true, true], "a": 5.191785136334996, "b": 6.956230938201664, "c": 7.2104213249197855, "alpha": 85.46124469313254, "beta": 69.20332430456386, "gamma": 68.70621266220664, "volume": 226.4492083164032}, "properties": {}, "sites": [{"species": [{"element": "Mg", "occu": 1}], "abc": [0.036023999999999945, 0.406606, 0.5169290000000001], "xyz": [2.5375587847885015, 2.436113839091158, 3.4787293219186757], "properties": {}, "label": "Mg"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.6649609999999999, 0.83764, 0.805666], "xyz": [7.630913712583078, 5.118503621367951, 5.4218160286479025], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.3650620000000001, 0.14504299999999998, 0.148667], 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mp-862614 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.81273718, 0.0, 0.0], [0.0, 6.81273718, 0.0], [0.0, 0.0, 6.81273718]], "pbc": [true, true, true], "a": 6.81273718, "b": 6.81273718, "c": 6.81273718, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 316.2022132854148}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 3.40636859, 0.0], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 3.40636859], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [3.40636859, 3.40636859, 3.40636859], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [3.40636859, 0.0, 0.0], "properties": {}, "label": "Li"}, {"species": [{"element": "Tm", "occu": 1}], "abc": [0.75, 0.75, 0.25], "xyz": [5.109552885, 5.109552885, 1.703184295], "properties": {}, "label": "Tm"}, {"species": [{"element": "Tm", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [5.109552885, 5.109552885, 5.109552885], "properties": {}, "label": "Tm"}, {"species": [{"element": "Tm", "occu": 1}], "abc": [0.75, 0.25, 0.75], "xyz": [5.109552885, 1.703184295, 5.109552885], "properties": {}, "label": "Tm"}, {"species": [{"element": "Tm", "occu": 1}], "abc": [0.75, 0.25, 0.25], "xyz": [5.109552885, 1.703184295, 1.703184295], "properties": {}, "label": "Tm"}, {"species": [{"element": "Tm", "occu": 1}], "abc": [0.25, 0.75, 0.75], "xyz": [1.703184295, 5.109552885, 5.109552885], "properties": {}, "label": "Tm"}, {"species": [{"element": "Tm", "occu": 1}], "abc": [0.25, 0.75, 0.25], "xyz": [1.703184295, 5.109552885, 1.703184295], "properties": {}, "label": "Tm"}, {"species": [{"element": "Tm", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [1.703184295, 1.703184295, 1.703184295], "properties": {}, "label": "Tm"}, {"species": [{"element": "Tm", "occu": 1}], "abc": [0.25, 0.25, 0.75], "xyz": [1.703184295, 1.703184295, 5.109552885], "properties": {}, "label": "Tm"}, {"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, 3.40636859, 3.40636859], "properties": {}, "label": "Ru"}, {"species": [{"element": "Ru", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [3.40636859, 0.0, 3.40636859], "properties": {}, "label": "Ru"}, {"species": [{"element": "Ru", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [3.40636859, 3.40636859, 0.0], "properties": {}, "label": "Ru"}]} | false | 225 | cubic | -24.857104 | -5.370711 | -0.333629 | 0 | true | -0.03294 | null | null | 0 | null | null | 3.633935 | false | true | None | null | null | false | NM | 0.000001 | 0 | 0.000001 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [] | true | 63,026 |
mp-1102445 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.019601783818361, 0.0, 0.0], [-2.5098008919091805, 4.3471026616683845, 0.0], [0.0, 0.0, 24.62253537]], "pbc": [true, true, true], "a": 5.019601783818361, "b": 5.019601783818361, "c": 24.62253537, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 537.2815552590274}, "properties": {}, "sites": [{"species": [{"element": "Pr", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.1948585633333335], "xyz": [2.5098008919091805, 1.4490342205561282, 4.79791186782239], "properties": {}, "label": "Pr"}, {"species": [{"element": "Pr", "occu": 1}], "abc": [0.0, 0.0, 0.1384747699999998], "xyz": [0.0, 0.0, 3.4095999221776103], "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": [0.33333333333333326, 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mp-1037752 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.580444, 0.0, 0.0], [0.0, 8.580444, 0.0], [0.0, 0.0, 8.590732]], "pbc": [true, true, true], "a": 8.580444, "b": 8.580444, "c": 8.590732, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 632.4842180290798}, "properties": {}, "sites": [{"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": [0.0, 0.5, 0.0], "xyz": [0.0, 4.290222, 0.0], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 4.290222, 4.295366], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [4.290222, 0.0, 0.0], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [4.290222, 0.0, 4.295366], "properties": {}, 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"Y3+",
"Co+",
"O2-",
"Mg2+"
] | true | 97,492 |
mp-977296 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.4656140107974664, 0.0, 0.0], [-3.2328070053987332, 5.5993859844152, 0.0], [0.0, 0.0, 5.834239]], "pbc": [true, true, true], "a": 6.4656140107974664, "b": 6.4656140107974664, "c": 5.834239, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 211.2196876986844}, "properties": {}, "sites": [{"species": [{"element": "Np", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.25], "xyz": [3.232807005398733, 1.8664619948050665, 1.45855975], "properties": {}, "label": "Np"}, {"species": [{"element": "Np", "occu": 1}], "abc": [0.33333333333333337, 0.6666666666666667, 0.75], "xyz": [0.0, 3.732923989610134, 4.37567925], "properties": {}, "label": "Np"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.34590299999999996, 0.17295149999999998, 0.75], "xyz": [1.6773564623826567, 0.9684222050835853, 4.37567925], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.8270485000000001, 0.17295149999999998, 0.75], "xyz": [4.78825754841481, 0.9684222050835853, 4.37567925], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.8270485000000001, 0.654097, 0.75], "xyz": [3.232807005398734, 3.662541574248029, 4.37567925], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.654097, 0.8270485000000001, 0.25], "xyz": [1.5554505430160757, 4.630963779331615, 1.45855975], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.17295149999999998, 0.8270485000000001, 0.25], "xyz": [-1.5554505430160768, 4.630963779331615, 1.45855975], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.17295149999999998, 0.34590299999999996, 0.25], "xyz": [0.0, 1.9368444101671707, 1.45855975], "properties": {}, "label": "Sb"}]} | false | 194 | hexagonal | -6.250049 | -6.394049 | -0.060353 | 0.232401 | false | null | AVAILABLE | AVAILABLE | 0 | null | null | 9.973769 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0.051723 | 0.000245 | 0.025862 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Np3+",
"Sb-"
] | true | 10,579 |
mp-752591 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.150005, 0.0, 0.0], [0.0, 9.024268, 0.0], [-0.34021799999999974, 0.0, 9.237602]], "pbc": [true, true, true], "a": 3.150005, "b": 9.024268, "c": 9.243864938321417, "alpha": 90.0, "beta": 92.1092323583394, "gamma": 90.0, "volume": 262.59259460778907}, "properties": {}, "sites": [{"species": [{"element": "Ni", "occu": 1}], "abc": [0.27010100000000004, 0.70817, 0.8970390000000003], "xyz": [0.5456306860030002, 6.390715869559999, 8.286489260478003], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.27010100000000004, 0.79183, 0.39703900000000036], "xyz": [0.7157396860030001, 7.14568613044, 3.6676882604780037], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.729899, 0.20816999999999997, 0.6029609999999997], "xyz": [2.094047313997, 1.8785818695599996, 5.569913739521998], "properties": {}, "label": "Ni"}, 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mp-753034 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.686931519693173, 0.0, 0.0], [0.0, 4.57922598, 0.0], [0.0, 0.0, 4.5877218497755425]], "pbc": [true, true, true], "a": 8.686931519693173, "b": 4.57922598, "c": 4.5877218497755425, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 182.49692578140028}, "properties": {}, "sites": [{"species": [{"element": "V", "occu": 1}], "abc": [0.8193385699999998, 0.24281049999999996, 0.01818312000000003], "xyz": [7.117538049033329, 1.11188414981679, 0.0834190969210908], "properties": {}, "label": "V"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.5, 0.22807180999999996, 0.9706969599999998], "xyz": [4.343465759846587, 1.0443923576576237, 4.453287652902695], "properties": {}, "label": "V"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.18066143000000023, 0.24281049999999996, 0.01818312000000003], "xyz": [1.5693934706598438, 1.11188414981679, 0.0834190969210908], "properties": {}, "label": "V"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.6806614300000002, 0.7571895000000001, 0.51818312], "xyz": [5.912859230506431, 3.4673418301832104, 2.377280021808862], "properties": {}, "label": "V"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.0, 0.77192819, 0.4706969599999997], "xyz": [0.0, 3.5348336223423766, 2.1594267280149233], "properties": {}, "label": "V"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.31933856999999977, 0.7571895000000001, 0.51818312], "xyz": [2.774072289186743, 3.4673418301832104, 2.377280021808862], "properties": {}, "label": "V"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6663848799999998, 0.046182029999999985, 0.20395875999999993], "xyz": [5.788839818318952, 0.21147795158513935, 0.9357060597051257], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.33361512000000015, 0.046182029999999985, 0.20395875999999993], "xyz": [2.898091701374222, 0.21147795158513935, 0.9357060597051257], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.06374125999999997, 0.18847186999999993], "xyz": [0.0, 0.29188563378993465, 0.8646565160670553], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8336151200000002, 0.95381797, 0.7039587599999999], "xyz": [7.2415574612208085, 4.367748028414861, 3.2295669845928967], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.93625874, 0.6884718699999999], "xyz": [4.343465759846587, 4.287340346210065, 3.1585174409548262], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.16638487999999985, 0.95381797, 0.7039587599999999], "xyz": [1.4453740584723649, 4.367748028414861, 3.2295669845928967], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8310352999999999, 0.55064937, 0.2988390999999999], "xyz": [7.2191467415476716, 2.521547900974633, 1.370990668637258], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.16896470000000008, 0.55064937, 0.2988390999999999], "xyz": [1.4677847781455018, 2.521547900974633, 1.370990668637258], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6689647000000001, 0.44935063, 0.7988390999999999], "xyz": [5.8112505379920885, 2.0576780790253673, 3.664851593525029], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3310352999999999, 0.44935063, 0.7988390999999999], "xyz": [2.875680981701085, 2.0576780790253673, 3.664851593525029], "properties": {}, "label": "O"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.5, 0.54627346, 0.29931979000000014], "xyz": [4.343465759846587, 2.501509620216491, 1.3731959406532275], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.0, 0.45372654, 0.7993197900000002], "xyz": [0.0, 2.0777163597835093, 3.667056865540999], "properties": {}, "label": "F"}]} | false | 31 | orthorhombic | -11.115849 | -8.532974 | -2.541361 | 0.08895 | false | null | AVAILABLE | null | 0 | null | null | 4.043748 | false | true | None | null | null | true | FM | 8 | 0.043836 | 4 | 6 | 3 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
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"Ca2+"
] | true | 73,941 |
mp-1042739 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.464939, 0.0, 0.0], [0.0, 9.113286, 0.0], [-3.336070999999999, 0.0, 8.859866]], "pbc": [true, true, true], "a": 7.464939, "b": 9.113286, "c": 9.467132367036863, "alpha": 90.0, "beta": 110.63323322795186, "gamma": 90.0, "volume": 602.7377833082218}, "properties": {}, "sites": [{"species": [{"element": "Ca", "occu": 1}], "abc": [0.25720600000000005, 0.06657499999999997, 0.9358669999999998], "xyz": [-1.2020916581229981, 0.6067170154499998, 8.291656213821998], "properties": {}, "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.742794, 0.5665749999999999, 0.5641330000000002], "xyz": [3.6629241581229994, 5.1633600154499995, 4.998142786178002], "properties": {}, "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.742794, 0.9334250000000001, 0.06413300000000022], "xyz": [5.330959658122999, 8.50656898455, 0.568209786178002], "properties": {}, 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"O2-",
"Ca2+",
"As5+",
"Co2+"
] | true | 110,331 |
mp-31191 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.041542, 0.0, 0.0], [0.0, 9.903622, 0.0], [0.0, 0.0, 13.291056]], "pbc": [true, true, true], "a": 4.041542, "b": 9.903622, "c": 13.291056, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 531.9865350384018}, "properties": {}, "sites": [{"species": [{"element": "Sc", "occu": 1}], "abc": [0.0, 0.4200340000000001, 0.389451], "xyz": [0.0, 4.159857963148001, 5.176215050255999], "properties": {}, "label": "Sc"}, {"species": [{"element": "Sc", "occu": 1}], "abc": [0.5, 0.07996599999999993, 0.610549], "xyz": [2.020771, 0.7919530368519992, 8.114840949744], "properties": {}, "label": "Sc"}, {"species": [{"element": "Sc", "occu": 1}], "abc": [0.5, 0.07996599999999993, 0.889451], "xyz": [2.020771, 0.7919530368519992, 11.821743050256], "properties": {}, "label": "Sc"}, {"species": [{"element": "Sc", "occu": 1}], "abc": [0.0, 0.4200340000000001, 0.11054900000000001], "xyz": [0.0, 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0.012086 | false | null | AVAILABLE | AVAILABLE | 0 | null | null | 5.956536 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0.08023 | 0.000302 | 0.040115 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [] | false | 77,206 |
mp-771906 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.125737, 0.0, 0.0], [0.0, 10.84848, 0.0], [-5.127067000000001, 0.0, 6.353028999999999]], "pbc": [true, true, true], "a": 5.125737, "b": 10.84848, "c": 8.163809986601231, "alpha": 90.0, "beta": 128.90447237942703, "gamma": 90.0, "volume": 353.26942329716985}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.6801780000000002, 0.16547099999999995, 0.990263], "xyz": [-1.5907312074350006, 1.7951088340799994, 6.291169556627], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.4630530000000002, 0.9213939999999999, 0.7573729999999999], "xyz": [-1.5096142199299991, 9.99572438112, 4.811612632816999], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5369469999999998, 0.4213939999999998, 0.7426270000000001], "xyz": [-1.0552492800700022, 4.5714843811199986, 4.717930867183], 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"xyz": [4.177806328503, 3.6349784966400005, 0.10987563655499967], "properties": {}, "label": "O"}]} | false | 14 | monoclinic | -6.094626 | -6.642876 | -2.32964 | 0.08951 | false | null | AVAILABLE | null | 1.2978 | 2.5948 | 1.297 | 1.351047 | false | false | None | null | AVAILABLE | true | FM | 15.99999 | 0.045291 | 3.999997 | 4 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"O2-",
"Co3+",
"Li+",
"Al3+"
] | true | 111,618 |
mp-1225602 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.513018, 0.0, 0.0], [0.0, 3.513018, 0.0], [0.0, 0.0, 24.819462]], "pbc": [true, true, true], "a": 3.513018, "b": 3.513018, "c": 24.819462, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 306.30431390683975}, "properties": {}, "sites": [{"species": [{"element": "Er", "occu": 1}], "abc": [0.5, 0.5, 0.393319], "xyz": [1.756509, 1.756509, 9.761965974378], "properties": {}, "label": "Er"}, {"species": [{"element": "Er", "occu": 1}], "abc": [0.0, 0.0, 0.298003], "xyz": [0.0, 0.0, 7.396274134386001], "properties": {}, "label": "Er"}, {"species": [{"element": "Er", "occu": 1}], "abc": [0.5, 0.5, 0.20199699999999998], "xyz": [1.756509, 1.756509, 5.013456865614], "properties": {}, "label": "Er"}, {"species": [{"element": "Er", "occu": 1}], "abc": [0.0, 0.0, 0.10668100000000003], "xyz": [0.0, 0.0, 2.6477650256220007], "properties": {}, "label": "Er"}, {"species": [{"element": "Er", "occu": 1}], "abc": [0.0, 0.0, 0.893319], "xyz": [0.0, 0.0, 22.171696974378], "properties": {}, "label": "Er"}, {"species": [{"element": "Er", "occu": 1}], "abc": [0.5, 0.5, 0.798003], "xyz": [1.756509, 1.756509, 19.806005134386], "properties": {}, "label": "Er"}, {"species": [{"element": "Er", "occu": 1}], "abc": [0.0, 0.0, 0.701997], "xyz": [0.0, 0.0, 17.423187865614], "properties": {}, "label": "Er"}, {"species": [{"element": "Er", "occu": 1}], "abc": [0.5, 0.5, 0.606681], "xyz": [1.756509, 1.756509, 15.057496025622001], "properties": {}, "label": "Er"}, {"species": [{"element": "Th", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [1.756509, 1.756509, 0.0], "properties": {}, "label": "Th"}, {"species": [{"element": "Th", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 12.409731], "properties": {}, "label": "Th"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "C"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [1.756509, 1.756509, 12.409731], "properties": {}, "label": "C"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.0, 0.0, 0.395975], "xyz": [0.0, 0.0, 9.827886465450002], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.5, 0.5, 0.298604], "xyz": [1.756509, 1.756509, 7.411190631048], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.0, 0.0, 0.20139600000000002], "xyz": [0.0, 0.0, 4.998540368952001], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.5, 0.5, 0.10402499999999998], "xyz": [1.756509, 1.756509, 2.5818445345499996], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.5, 0.5, 0.895975], "xyz": [1.756509, 1.756509, 22.23761746545], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.0, 0.0, 0.798604], "xyz": [0.0, 0.0, 19.820921631048], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.5, 0.5, 0.701396], "xyz": [1.756509, 1.756509, 17.408271368952], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.0, 0.0, 0.604025], "xyz": [0.0, 0.0, 14.991575534550002], "properties": {}, "label": "N"}]} | false | 139 | tetragonal | -8.250507 | -8.394907 | -1.568256 | 0.051675 | false | null | AVAILABLE | null | 0 | 5.2334 | 5.2591 | 5.237146 | false | true | None | null | AVAILABLE | false | NM | 0.000513 | 0.000003 | 0.000513 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"C4-",
"Er3+",
"N3-",
"Th4+"
] | true | 100,557 |
mp-542826 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[12.353814, 0.0, 0.0], [0.0, 3.943004, 0.0], [0.0, 0.0, 14.403489]], "pbc": [true, true, true], "a": 12.353814, "b": 3.943004, "c": 14.403489, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 701.6103406090286}, "properties": {}, "sites": [{"species": [{"element": "Sc", "occu": 1}], "abc": [0.552695, 0.75, 0.61131], "xyz": [6.82789122873, 2.957253, 8.80499686059], "properties": {}, "label": "Sc"}, {"species": [{"element": "Sc", "occu": 1}], "abc": [0.44730499999999995, 0.25, 0.38869], "xyz": [5.525922771269999, 0.985751, 5.59849213941], "properties": {}, "label": "Sc"}, {"species": [{"element": "Sc", "occu": 1}], "abc": [0.052694999999999936, 0.75, 0.88869], "xyz": [0.6509842287299992, 2.957253, 12.80023663941], "properties": {}, "label": "Sc"}, {"species": [{"element": "Sc", "occu": 1}], "abc": [0.947305, 0.25, 0.11131000000000002], "xyz": [11.702829771269998, 0.985751, 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"Pb2+",
"Se2-",
"Sc3+"
] | false | 84,198 |
mp-1120791 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.745685, 0.0, 0.0], [0.0, 3.745685, 0.0], [0.0, 0.0, 3.350747]], "pbc": [true, true, true], "a": 3.745685, "b": 3.745685, "c": 3.350747, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 47.01150352602481}, "properties": {}, "sites": [{"species": [{"element": "Na", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [1.8728425, 1.8728425, 1.6753735], "properties": {}, "label": "Na"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Cu"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 1.8728425, 0.0], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [1.8728425, 0.0, 0.0], "properties": {}, "label": "O"}]} | false | 123 | tetragonal | -4.607258 | -7.539887 | -0.956818 | 0.233275 | false | null | AVAILABLE | null | 0 | null | null | 1.705239 | false | true | None | AVAILABLE | AVAILABLE | true | FM | 0.564688 | 0.012012 | 0.564688 | 3 | 2 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"O-",
"Cu+",
"Na+"
] | true | 24,039 |
mp-1035403 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.27002754, 0.0, 0.0], [0.0, 8.63101927, 0.0], [0.0, 0.0, 8.5465318]], "pbc": [true, true, true], "a": 4.27002754, "b": 8.63101927, "c": 8.5465318, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 314.97977990321675}, "properties": {}, "sites": [{"species": [{"element": "Na", "occu": 1}], "abc": [0.0, 0.5, 0.005361920000000131], "xyz": [0.0, 4.315509635, 0.04582581978905712], "properties": {}, "label": "Na"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.0, 0.004922670000000129], "xyz": [0.0, 0.0, 0.042071755695907105], "properties": {}, "label": "Li"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.0, 0.4971114500000001], "xyz": [0.0, 0.0, 4.248578815569111], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.5, 0.48179834], "xyz": [0.0, 4.315509635, 4.117704833997212], "properties": {}, "label": "Mg"}, 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"O2-",
"Na+",
"Li+",
"Mg2+"
] | true | 114,386 |