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{
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"results": [
{
"id": "mp-2109",
"created_at": "2022-09-04T14:47:45.122809Z",
"structure_string": "Ce2 Pt4\n1.0\n0.000000 3.885372 3.885372\n3.885372 0.000000 3.885372\n3.885372 3.885372 0.000000\nCe Pt\n2 4\ndirect\n0.750000 0.750000 0.750000 Ce\n0.500000 0.500000 0.500000 Ce\n0.125000 0.625000 0.125000 Pt\n0.125000 0.125000 0.625000 Pt\n0.625000 0.125000 0.125000 Pt\n0.125000 0.125000 0.125000 Pt\n",
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"volume": 117.30804955403399,
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"formula_full": "Ce2 Pt4",
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{
"id": "mp-1174381",
"created_at": "2022-09-04T14:47:45.130857Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n1.440358 4.905231 0.000000\n-1.440358 4.905231 0.000000\n0.000000 2.225819 18.000341\nLi Mn Co O\n8 2 4 14\ndirect\n0.283970 0.283970 0.925602 Li\n0.857489 0.857489 0.775510 Li\n0.416285 0.416285 0.630962 Li\n0.009398 0.009398 0.507460 Li\n0.570197 0.570197 0.363119 Li\n0.149655 0.149655 0.216759 Li\n0.713729 0.713729 0.083095 Li\n0.714319 0.714319 0.568266 Li\n0.998895 0.998895 0.003361 Mn\n0.568479 0.568479 0.852785 Mn\n0.137183 0.137183 0.697139 Co\n0.290493 0.290493 0.439434 Co\n0.856800 0.856800 0.288126 Co\n0.435259 0.435259 0.148830 Co\n0.368501 0.368501 0.036168 O\n0.939209 0.939209 0.885393 O\n0.514357 0.514357 0.756459 O\n0.067459 0.067459 0.611598 O\n0.655925 0.655925 0.457923 O\n0.234382 0.234382 0.317550 O\n0.798376 0.798376 0.188537 O\n0.196664 0.196664 0.828007 O\n0.772557 0.772557 0.681127 O\n0.360029 0.360029 0.525586 O\n0.912960 0.912960 0.382880 O\n0.482471 0.482471 0.256769 O\n0.071927 0.071927 0.111790 O\n0.623033 0.623033 0.959766 O\n",
"nsites": 28,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.081104677060205,
"density_atomic": 0.11008227336714277,
"volume": 254.35521218403005,
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"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -181.42360182,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:19.893000Z",
"spacegroup": 8
},
{
"id": "mp-3368",
"created_at": "2022-09-04T14:47:45.138740Z",
"structure_string": "Li4 Nb12 O32\n1.0\n5.101936 0.000000 0.000000\n0.000000 7.632271 0.000000\n0.000000 4.569848 14.902043\nLi Nb O\n4 12 32\ndirect\n0.758817 0.260999 0.079386 Li\n0.741183 0.260999 0.579386 Li\n0.241183 0.739001 0.920614 Li\n0.258817 0.739001 0.420614 Li\n0.738933 0.518745 0.834768 Nb\n0.238933 0.481255 0.665232 Nb\n0.261067 0.481255 0.165232 Nb\n0.761067 0.518745 0.334768 Nb\n0.242934 0.248674 0.925564 Nb\n0.742934 0.751326 0.574436 Nb\n0.757066 0.751326 0.074436 Nb\n0.257066 0.248674 0.425564 Nb\n0.730617 0.008884 0.831305 Nb\n0.230617 0.991116 0.668695 Nb\n0.269383 0.991116 0.168695 Nb\n0.769383 0.008884 0.331305 Nb\n0.420317 0.039828 0.898876 O\n0.920317 0.960172 0.601124 O\n0.579683 0.960172 0.101124 O\n0.079683 0.039828 0.398876 O\n0.565419 0.351638 0.950289 O\n0.065419 0.648362 0.549711 O\n0.434581 0.648362 0.049711 O\n0.934581 0.351638 0.450289 O\n0.917090 0.218600 0.845282 O\n0.582910 0.218600 0.345282 O\n0.082910 0.781400 0.154718 O\n0.417090 0.781400 0.654718 O\n0.932355 0.085274 0.217998 O\n0.432355 0.914726 0.282002 O\n0.067645 0.914726 0.782002 O\n0.567645 0.085274 0.717998 O\n0.901147 0.735952 0.345289 O\n0.401147 0.264048 0.154711 O\n0.098853 0.264048 0.654711 O\n0.598853 0.735952 0.845289 O\n0.085884 0.416594 0.283040 O\n0.585884 0.583406 0.216960 O\n0.914116 0.583406 0.716960 O\n0.414116 0.416594 0.783040 O\n0.605347 0.851660 0.460730 O\n0.105347 0.148340 0.039270 O\n0.394653 0.148340 0.539270 O\n0.894653 0.851660 0.960730 O\n0.439545 0.498785 0.401048 O\n0.939545 0.501215 0.098952 O\n0.560455 0.501215 0.598952 O\n0.060455 0.498785 0.901048 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
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"Nb",
"O"
],
"chemical_system": "Li-Nb-O",
"density": 4.734925201696726,
"density_atomic": 0.08271925916646368,
"volume": 580.2759899409293,
"volume_molar": 7.28021602306796,
"formula_full": "Li4 Nb12 O32",
"formula_reduced": "LiNb3O8",
"formula_anonymous": "AB3C8",
"energy": -430.2568579,
"energy_per_atom": -8.963684539583333,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:19.332000Z",
"spacegroup": 14
},
{
"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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"elements": [
"Ba",
"B"
],
"chemical_system": "B-Ba",
"density": 4.281989037924458,
"density_atomic": 0.08927469551195436,
"volume": 78.40967655904984,
"volume_molar": 6.74563013120958,
"formula_full": "Ba1 B6",
"formula_reduced": "BaB6",
"formula_anonymous": "AB6",
"energy": -44.8651221,
"energy_per_atom": -6.409303157142857,
"energy_above_hull": null,
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"band_gap": 0.0,
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"total_magnetization": 5.7e-06,
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"updated_at": "2021-11-28T01:38:17.077000Z",
"spacegroup": 221
},
{
"id": "mp-865217",
"created_at": "2022-09-04T14:47:45.177261Z",
"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"
],
"chemical_system": "Rh-Th-Yb",
"density": 12.110623900334193,
"density_atomic": 0.04775458368459663,
"volume": 83.76159294820134,
"volume_molar": 12.610602575397296,
"formula_full": "Yb1 Th1 Rh2",
"formula_reduced": "YbThRh2",
"formula_anonymous": "ABC2",
"energy": -26.81833147,
"energy_per_atom": -6.7045828675,
"energy_above_hull": null,
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"energy_uncorrected": -26.81833147,
"band_gap": 0.0,
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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,
"nelements": 3,
"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,
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"elements": [
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"P",
"O"
],
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"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,
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"updated_at": "2021-11-28T01:38:21.979000Z",
"spacegroup": 9
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{
"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,
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"elements": [
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"Mn",
"O"
],
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"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,
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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,
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"elements": [
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"Cl",
"F"
],
"chemical_system": "Cl-F-Pb",
"density": 5.399764350075392,
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"volume": 160.92642147920472,
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"formula_full": "Pb2 Cl2 F2",
"formula_reduced": "PbClF",
"formula_anonymous": "ABC",
"energy": -26.95915466,
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"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,
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"elements": [
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"Se",
"O"
],
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"density": 3.5261380115882166,
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"volume": 367.1744928913315,
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"formula_full": "Cs2 H6 Se4 O12",
"formula_reduced": "CsH3(SeO3)2",
"formula_anonymous": "AB2C3D6",
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},
{
"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,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"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,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.55149373,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9969916,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.834000Z",
"spacegroup": 5
},
{
"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,
"density_atomic": 0.020975743052647267,
"volume": 1334.8752380176695,
"volume_molar": 28.710023501360396,
"formula_full": "Cs12 Ge4 Te12",
"formula_reduced": "Cs3GeTe3",
"formula_anonymous": "AB3C3",
"energy": -94.93690338,
"energy_per_atom": -3.3906036921428573,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.87290338,
"band_gap": 1.1962000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009986,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:22.526000Z",
"spacegroup": 15
}
]
}