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{
"id": "mp-954",
"created_at": "2022-09-04T14:47:45.172328Z",
"structure_string": "Ba1 B6\n1.0\n4.280126 0.000000 0.000000\n0.000000 4.280126 0.000000\n0.000000 0.000000 4.280126\nBa B\n1 6\ndirect\n0.000000 0.000000 0.000000 Ba\n0.205454 0.500000 0.500000 B\n0.500000 0.500000 0.794546 B\n0.500000 0.500000 0.205454 B\n0.500000 0.205454 0.500000 B\n0.500000 0.794546 0.500000 B\n0.794546 0.500000 0.500000 B\n",
"nsites": 7,
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{
"id": "mp-865217",
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"structure_string": "Yb1 Th1 Rh2\n1.0\n0.000000 3.472735 3.472735\n3.472735 0.000000 3.472735\n3.472735 3.472735 0.000000\nYb Th Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Th\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
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"elements": [
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"Th",
"Rh"
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"chemical_system": "Rh-Th-Yb",
"density": 12.110623900334193,
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"volume": 83.76159294820134,
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"formula_full": "Yb1 Th1 Rh2",
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"total_magnetization": 9.08e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.721000Z",
"spacegroup": 225
},
{
"id": "mp-15208",
"created_at": "2022-09-04T14:47:46.360681Z",
"structure_string": "Nb4 Ga1 Se8\n1.0\n0.000000 5.277679 5.277679\n5.277679 0.000000 5.277679\n5.277679 5.277679 0.000000\nNb Ga Se\n4 1 8\ndirect\n0.397239 0.397239 0.808283 Nb\n0.397239 0.808283 0.397239 Nb\n0.808283 0.397239 0.397239 Nb\n0.397239 0.397239 0.397239 Nb\n0.000000 0.000000 0.000000 Ga\n0.135205 0.135205 0.594384 Se\n0.135205 0.594384 0.135205 Se\n0.594384 0.135205 0.135205 Se\n0.634733 0.634733 0.634733 Se\n0.095801 0.634733 0.634733 Se\n0.634733 0.095801 0.634733 Se\n0.634733 0.634733 0.095801 Se\n0.135205 0.135205 0.135205 Se\n",
"nsites": 13,
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"elements": [
"Nb",
"Ga",
"Se"
],
"chemical_system": "Ga-Nb-Se",
"density": 6.060402255958096,
"density_atomic": 0.044216507962228015,
"volume": 294.0078400380523,
"volume_molar": 13.619666132713188,
"formula_full": "Nb4 Ga1 Se8",
"formula_reduced": "Nb4GaSe8",
"formula_anonymous": "AB4C8",
"energy": -85.62931112,
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"updated_at": "2021-11-28T01:38:17.562000Z",
"spacegroup": 216
},
{
"id": "mp-26863",
"created_at": "2022-09-04T14:47:45.099333Z",
"structure_string": "Li4 Mo2 P4 O16\n1.0\n2.361079 4.683147 0.000000\n-2.361079 4.683147 0.000000\n0.000000 1.805703 13.813810\nLi Mo P O\n4 2 4 16\ndirect\n0.711028 0.648792 0.335272 Li\n0.648792 0.711028 0.835272 Li\n0.066513 0.926425 0.241627 Li\n0.926425 0.066513 0.741627 Li\n0.000604 0.001080 0.002304 Mo\n0.001080 0.000604 0.502304 Mo\n0.688732 0.631348 0.118273 P\n0.631348 0.688732 0.618273 P\n0.354027 0.326900 0.385722 P\n0.326900 0.354027 0.885722 P\n0.453871 0.771583 0.035117 O\n0.037303 0.339767 0.915329 O\n0.940167 0.695471 0.088343 O\n0.339767 0.037303 0.415329 O\n0.514634 0.155504 0.799452 O\n0.259213 0.869332 0.622213 O\n0.548872 0.223898 0.971394 O\n0.182058 0.719654 0.872008 O\n0.695471 0.940167 0.588343 O\n0.755606 0.519808 0.715621 O\n0.223898 0.548872 0.471394 O\n0.519808 0.755606 0.215621 O\n0.719654 0.182058 0.372008 O\n0.869332 0.259213 0.122213 O\n0.155504 0.514634 0.299452 O\n0.771583 0.453871 0.535117 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
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"Mo",
"P",
"O"
],
"chemical_system": "Li-Mo-O-P",
"density": 3.258875991390069,
"density_atomic": 0.08511019105174285,
"volume": 305.48633105750247,
"volume_molar": 7.075698791862459,
"formula_full": "Li4 Mo2 P4 O16",
"formula_reduced": "Li2Mo(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -196.17821313,
"energy_per_atom": -7.5453158896153845,
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"band_gap": 1.6269,
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"updated_at": "2021-11-28T01:38:21.979000Z",
"spacegroup": 9
},
{
"id": "mp-758672",
"created_at": "2022-09-04T14:47:45.099978Z",
"structure_string": "Li15 Mn2 O12\n1.0\n5.469795 0.000000 0.000000\n0.002079 5.788516 0.000000\n0.038804 0.562541 7.953596\nLi Mn O\n15 2 12\ndirect\n0.008249 0.323407 0.645986 Li\n0.876605 0.738346 0.628971 Li\n0.790435 0.380209 0.911224 Li\n0.804218 0.054929 0.304189 Li\n0.696018 0.436998 0.204318 Li\n0.660209 0.107489 0.595677 Li\n0.625851 0.804831 0.875891 Li\n0.489983 0.805910 0.161386 Li\n0.370925 0.204574 0.099125 Li\n0.338947 0.930878 0.432602 Li\n0.314752 0.523460 0.793037 Li\n0.222225 0.964693 0.721295 Li\n0.150972 0.566243 0.067878 Li\n0.143181 0.277998 0.361848 Li\n0.007512 0.684526 0.345615 Li\n0.503248 0.509867 0.496289 Mn\n0.996479 0.992285 0.004470 Mn\n0.874522 0.000034 0.771739 O\n0.831010 0.695989 0.069106 O\n0.804630 0.342845 0.427464 O\n0.703865 0.145369 0.083098 O\n0.663570 0.805347 0.431410 O\n0.647876 0.516506 0.718353 O\n0.360660 0.502507 0.265384 O\n0.335486 0.211795 0.560612 O\n0.290343 0.824580 0.938762 O\n0.208720 0.669121 0.572314 O\n0.134120 0.297164 0.933659 O\n0.143143 0.999187 0.231787 O\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 2.6770475339175324,
"density_atomic": 0.11515854858304157,
"volume": 251.82672373721272,
"volume_molar": 5.22943440508665,
"formula_full": "Li15 Mn2 O12",
"formula_reduced": "Li15Mn2O12",
"formula_anonymous": "A2B12C15",
"energy": -165.08562309,
"energy_per_atom": -5.692607692758621,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:20.987000Z",
"spacegroup": 1
},
{
"id": "mp-1179937",
"created_at": "2022-09-04T14:47:45.108342Z",
"structure_string": "Pb2 Cl2 F2\n1.0\n5.822075 0.000000 0.000000\n0.000000 4.744616 0.000000\n0.000000 0.176858 5.825705\nPb Cl F\n2 2 2\ndirect\n0.754291 0.636356 0.740855 Pb\n0.254291 0.363644 0.259145 Pb\n0.254702 0.498759 0.760915 Cl\n0.754702 0.501241 0.239085 Cl\n0.242424 0.870716 0.264816 F\n0.742424 0.129284 0.735184 F\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Pb",
"Cl",
"F"
],
"chemical_system": "Cl-F-Pb",
"density": 5.399764350075392,
"density_atomic": 0.037284119940337666,
"volume": 160.92642147920472,
"volume_molar": 16.152026035847637,
"formula_full": "Pb2 Cl2 F2",
"formula_reduced": "PbClF",
"formula_anonymous": "ABC",
"energy": -26.95915466,
"energy_per_atom": -4.493192443333333,
"energy_above_hull": null,
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"band_gap": 2.6066000000000003,
"is_gap_direct": true,
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"total_magnetization": 7.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.854000Z",
"spacegroup": 4
},
{
"id": "mp-1228884",
"created_at": "2022-09-04T14:47:45.119277Z",
"structure_string": "Cs2 H6 Se4 O12\n1.0\n5.956592 0.000000 0.000000\n-0.174558 6.728464 0.000000\n-2.562809 -0.423264 9.161334\nCs H Se O\n2 6 4 12\ndirect\n0.885789 0.235286 0.831993 Cs\n0.112662 0.759336 0.165492 Cs\n0.527186 0.010139 0.028452 H\n0.473345 0.517898 0.975733 H\n0.530883 0.522468 0.481124 H\n0.452832 0.007984 0.498645 H\n0.217301 0.292065 0.245648 H\n0.786922 0.706173 0.757449 H\n0.195337 0.261773 0.527403 Se\n0.833993 0.761436 0.481857 Se\n0.599422 0.267966 0.212647 Se\n0.402837 0.749233 0.783362 Se\n0.090290 0.344647 0.355350 O\n0.930521 0.663565 0.649917 O\n0.460608 0.379663 0.594191 O\n0.569330 0.607937 0.403046 O\n0.662131 0.422080 0.092876 O\n0.330189 0.572703 0.901447 O\n0.284655 0.262535 0.155099 O\n0.717124 0.736083 0.845799 O\n0.275952 0.010805 0.484719 O\n0.724429 0.982679 0.514934 O\n0.634024 0.027329 0.133572 O\n0.365538 0.965316 0.867944 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Cs",
"H",
"Se",
"O"
],
"chemical_system": "Cs-H-O-Se",
"density": 3.5261380115882166,
"density_atomic": 0.06536401755745873,
"volume": 367.1744928913315,
"volume_molar": 9.21323533197174,
"formula_full": "Cs2 H6 Se4 O12",
"formula_reduced": "CsH3(SeO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -129.20973554,
"energy_per_atom": -5.383738980833333,
"energy_above_hull": null,
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"spacegroup": 1
},
{
"id": "mp-770946",
"created_at": "2022-09-04T14:47:45.143547Z",
"structure_string": "Li5 Mn5 Cr2 O12\n1.0\n4.472340 2.637953 0.000000\n-4.472340 2.637953 0.000000\n0.000000 1.393178 9.808187\nLi Mn Cr O\n5 5 2 12\ndirect\n0.838119 0.666214 0.757202 Li\n0.677331 0.851654 0.239125 Li\n0.333786 0.161881 0.242798 Li\n0.148346 0.322669 0.760875 Li\n0.082744 0.917256 0.000000 Li\n0.919066 0.080934 0.500000 Mn\n0.003939 0.511998 0.242844 Mn\n0.488002 0.996061 0.757156 Mn\n0.582129 0.417871 0.500000 Mn\n0.420190 0.579810 0.000000 Mn\n0.751481 0.248519 0.000000 Cr\n0.250501 0.749499 0.500000 Cr\n0.030925 0.224462 0.125983 O\n0.775538 0.969075 0.874017 O\n0.895337 0.398491 0.616876 O\n0.601509 0.104663 0.383124 O\n0.702984 0.530445 0.119685 O\n0.469555 0.297016 0.880315 O\n0.545603 0.727588 0.618618 O\n0.272412 0.454397 0.381382 O\n0.398363 0.877178 0.111793 O\n0.122822 0.601637 0.888206 O\n0.219629 0.030311 0.625532 O\n0.969689 0.780371 0.374468 O\n",
"nsites": 24,
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"elements": [
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"Cr",
"O"
],
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"density": 4.3436690554171244,
"density_atomic": 0.10370283823110162,
"volume": 231.4305028616096,
"volume_molar": 5.807112768292482,
"formula_full": "Li5 Mn5 Cr2 O12",
"formula_reduced": "Li5Mn5Cr2O12",
"formula_anonymous": "A2B5C5D12",
"energy": -186.13349373,
"energy_per_atom": -7.75556223875,
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"spacegroup": 5
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{
"id": "mp-1193606",
"created_at": "2022-09-04T14:47:45.180707Z",
"structure_string": "Cs12 Ge4 Te12\n1.0\n7.357302 8.731445 0.000000\n-7.357302 8.731445 0.000000\n0.000000 1.119507 10.389771\nCs Ge Te\n12 4 12\ndirect\n0.397449 0.602551 0.750000 Cs\n0.602551 0.397449 0.250000 Cs\n0.754990 0.809527 0.685667 Cs\n0.190473 0.245010 0.814333 Cs\n0.245010 0.190473 0.314333 Cs\n0.809527 0.754990 0.185667 Cs\n0.083230 0.916770 0.750000 Cs\n0.916770 0.083230 0.250000 Cs\n0.403130 0.785097 0.367290 Cs\n0.214903 0.596870 0.132710 Cs\n0.596870 0.214903 0.632710 Cs\n0.785097 0.403130 0.867290 Cs\n0.439182 0.923852 0.960555 Ge\n0.076148 0.560818 0.539445 Ge\n0.560818 0.076148 0.039445 Ge\n0.923852 0.439182 0.460555 Ge\n0.421533 0.954430 0.710028 Te\n0.045570 0.578468 0.789972 Te\n0.578467 0.045570 0.289972 Te\n0.954430 0.421533 0.210028 Te\n0.704554 0.545258 0.521468 Te\n0.454742 0.295446 0.978532 Te\n0.295446 0.454742 0.478532 Te\n0.545258 0.704554 0.021468 Te\n0.224758 0.949749 0.074848 Te\n0.050251 0.775242 0.425152 Te\n0.775242 0.050251 0.925152 Te\n0.949749 0.224758 0.574848 Te\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Cs",
"Ge",
"Te"
],
"chemical_system": "Cs-Ge-Te",
"density": 4.250164980903664,
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"volume": 1334.8752380176695,
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"formula_full": "Cs12 Ge4 Te12",
"formula_reduced": "Cs3GeTe3",
"formula_anonymous": "AB3C3",
"energy": -94.93690338,
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"updated_at": "2021-11-28T01:38:22.526000Z",
"spacegroup": 15
},
{
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"elements": [
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},
{
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{
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}