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{
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"results": [
{
"id": "mp-1197158",
"created_at": "2022-09-04T14:42:20.726676Z",
"structure_string": "Cs12 Nb8 Se44\n1.0\n8.727019 0.000000 0.000000\n0.000000 12.853987 0.000000\n0.000000 4.737895 20.389018\nCs Nb Se\n12 8 44\ndirect\n0.171938 0.996776 0.338238 Cs\n0.671938 0.003224 0.161762 Cs\n0.828062 0.003224 0.661762 Cs\n0.328062 0.996776 0.838238 Cs\n0.844794 0.458896 0.640135 Cs\n0.344794 0.541104 0.859865 Cs\n0.155206 0.541104 0.359865 Cs\n0.655206 0.458896 0.140135 Cs\n0.318725 0.770429 0.619746 Cs\n0.818725 0.229571 0.880254 Cs\n0.681275 0.229571 0.380254 Cs\n0.181275 0.770429 0.119746 Cs\n0.231134 0.198134 0.506700 Nb\n0.731134 0.801866 0.993300 Nb\n0.768866 0.801866 0.493300 Nb\n0.268866 0.198134 0.006700 Nb\n0.356161 0.291777 0.660233 Nb\n0.856161 0.708223 0.839767 Nb\n0.643839 0.708223 0.339767 Nb\n0.143839 0.291777 0.160233 Nb\n0.134278 0.000262 0.513538 Se\n0.634278 0.999738 0.986462 Se\n0.865722 0.999738 0.486462 Se\n0.365722 0.000262 0.013538 Se\n0.237654 0.108377 0.654049 Se\n0.737654 0.891623 0.845951 Se\n0.762346 0.891623 0.345951 Se\n0.262346 0.108377 0.154049 Se\n0.495528 0.263323 0.549886 Se\n0.995528 0.736677 0.950114 Se\n0.504472 0.736677 0.450114 Se\n0.004472 0.263323 0.049886 Se\n0.950135 0.244760 0.527653 Se\n0.450135 0.755240 0.972347 Se\n0.049865 0.755240 0.472347 Se\n0.549865 0.244760 0.027653 Se\n0.109613 0.210619 0.720350 Se\n0.609613 0.789381 0.779650 Se\n0.890387 0.789381 0.279650 Se\n0.390387 0.210619 0.220350 Se\n0.429058 0.485689 0.593209 Se\n0.929058 0.514311 0.906791 Se\n0.570942 0.514311 0.406791 Se\n0.070942 0.485689 0.093209 Se\n0.263611 0.257378 0.391851 Se\n0.763611 0.742622 0.108149 Se\n0.736389 0.742622 0.608149 Se\n0.236389 0.257378 0.891851 Se\n0.143074 0.371723 0.540868 Se\n0.643074 0.628277 0.959132 Se\n0.856926 0.628277 0.459132 Se\n0.356926 0.371723 0.040868 Se\n0.479065 0.078823 0.544775 Se\n0.979065 0.921177 0.955225 Se\n0.520935 0.921177 0.455225 Se\n0.020935 0.078823 0.044774 Se\n0.273311 0.472324 0.687469 Se\n0.773311 0.527676 0.812531 Se\n0.726689 0.527676 0.312531 Se\n0.226689 0.472324 0.187469 Se\n0.564719 0.236515 0.732117 Se\n0.064719 0.763485 0.767883 Se\n0.435281 0.763485 0.267883 Se\n0.935281 0.236515 0.232117 Se\n",
"nsites": 64,
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],
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"density": 4.219891176274133,
"density_atomic": 0.027982073104381902,
"volume": 2287.178643314237,
"volume_molar": 21.521424583287764,
"formula_full": "Cs12 Nb8 Se44",
"formula_reduced": "Cs3Nb2Se11",
"formula_anonymous": "A2B3C11",
"energy": -316.00339412999995,
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"updated_at": "2021-11-28T01:35:49.142000Z",
"spacegroup": 14
},
{
"id": "mp-975586",
"created_at": "2022-09-04T14:48:11.536505Z",
"structure_string": "Pr6 Y2\n1.0\n3.715575 -6.435564 0.000000\n3.715575 6.435564 0.000000\n0.000000 0.000000 5.978290\nPr Y\n6 2\ndirect\n0.167201 0.334402 0.250000 Pr\n0.665598 0.832799 0.250000 Pr\n0.167201 0.832799 0.250000 Pr\n0.832799 0.665598 0.750000 Pr\n0.334402 0.167201 0.750000 Pr\n0.832799 0.167201 0.750000 Pr\n0.333333 0.666667 0.750000 Y\n0.666667 0.333333 0.250000 Y\n",
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"elements": [
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"volume": 285.9035972564022,
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"formula_full": "Pr6 Y2",
"formula_reduced": "Pr3Y",
"formula_anonymous": "AB3",
"energy": -41.41916078,
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"updated_at": "2021-11-28T01:38:27.551000Z",
"spacegroup": 194
},
{
"id": "mp-726900",
"created_at": "2022-09-04T14:40:14.193544Z",
"structure_string": "Cs8 Tl4 Cl20 O4\n1.0\n7.606481 0.000000 0.000000\n0.000000 11.536870 0.000000\n0.000000 0.000000 14.661192\nCs Tl Cl O\n8 4 20 4\ndirect\n0.712380 0.490449 0.369688 Cs\n0.787620 0.009551 0.869688 Cs\n0.287620 0.990449 0.630312 Cs\n0.212380 0.509551 0.130312 Cs\n0.287620 0.509551 0.630312 Cs\n0.212380 0.990449 0.130312 Cs\n0.712380 0.009551 0.369688 Cs\n0.787620 0.490449 0.869688 Cs\n0.744404 0.750000 0.113777 Tl\n0.755596 0.750000 0.613777 Tl\n0.255596 0.250000 0.886223 Tl\n0.244404 0.250000 0.386223 Tl\n0.968142 0.750000 0.984581 Cl\n0.531858 0.750000 0.484581 Cl\n0.031858 0.250000 0.015419 Cl\n0.468142 0.250000 0.515419 Cl\n0.909207 0.750000 0.265200 Cl\n0.590793 0.750000 0.765200 Cl\n0.090793 0.250000 0.734800 Cl\n0.409207 0.250000 0.234800 Cl\n0.399372 0.750000 0.239202 Cl\n0.100628 0.750000 0.739202 Cl\n0.600628 0.250000 0.760798 Cl\n0.899372 0.250000 0.260798 Cl\n0.722588 0.524000 0.111075 Cl\n0.777412 0.976000 0.611075 Cl\n0.277412 0.024000 0.888925 Cl\n0.222588 0.476000 0.388925 Cl\n0.277412 0.476000 0.888925 Cl\n0.222588 0.024000 0.388925 Cl\n0.722588 0.976000 0.111075 Cl\n0.777412 0.524000 0.611075 Cl\n0.448793 0.750000 0.126250 O\n0.051207 0.750000 0.626250 O\n0.551207 0.250000 0.873750 O\n0.948793 0.250000 0.373750 O\n",
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"O"
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"density": 3.425167813570348,
"density_atomic": 0.027980884308434442,
"volume": 1286.592646721616,
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"formula_full": "Cs8 Tl4 Cl20 O4",
"formula_reduced": "Cs2TlCl5O",
"formula_anonymous": "ABC2D5",
"energy": -117.65322024,
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"updated_at": "2021-11-28T01:34:52.809000Z",
"spacegroup": 62
},
{
"id": "mp-1112191",
"created_at": "2022-09-04T14:47:58.051039Z",
"structure_string": "K2 Al1 In1 Br6\n1.0\n0.000000 5.632599 5.632599\n5.632599 0.000000 5.632599\n5.632599 5.632599 0.000000\nK Al In Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 In\n0.775130 0.224870 0.224870 Br\n0.224870 0.224870 0.775130 Br\n0.224870 0.775130 0.775130 Br\n0.224870 0.775130 0.224870 Br\n0.775130 0.224870 0.775130 Br\n0.775130 0.775130 0.224870 Br\n",
"nsites": 10,
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"volume": 357.4016036708892,
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"formula_full": "K2 Al1 In1 Br6",
"formula_reduced": "K2AlInBr6",
"formula_anonymous": "ABC2D6",
"energy": -34.05292935,
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"updated_at": "2021-11-28T01:38:19.510000Z",
"spacegroup": 225
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{
"id": "mp-1228028",
"created_at": "2022-09-04T14:46:04.898863Z",
"structure_string": "Ba3 Sr1 Ag4\n1.0\n4.988713 0.000000 0.000000\n0.000000 6.621815 0.000000\n0.000000 0.109890 8.655352\nBa Sr Ag\n3 1 4\ndirect\n0.500000 0.368098 0.180479 Ba\n0.000000 0.870709 0.322280 Ba\n0.000000 0.631029 0.817745 Ba\n0.500000 0.132791 0.681303 Sr\n0.500000 0.617018 0.536278 Ag\n0.500000 0.883649 0.030985 Ag\n0.000000 0.377937 0.469674 Ag\n0.000000 0.118769 0.961255 Ag\n",
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"volume": 285.9237938245623,
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"formula_full": "Ba3 Sr1 Ag4",
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"formula_anonymous": "AB3C4",
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{
"id": "mp-1114044",
"created_at": "2022-09-04T14:39:46.053619Z",
"structure_string": "K1 Rb2 Dy1 Cl6\n1.0\n0.000000 5.632665 5.632665\n5.632665 0.000000 5.632665\n5.632665 5.632665 0.000000\nK Rb Dy Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Dy\n0.766206 0.233794 0.233794 Cl\n0.233794 0.233794 0.766206 Cl\n0.233794 0.766206 0.766206 Cl\n0.233794 0.766206 0.233794 Cl\n0.766206 0.233794 0.766206 Cl\n0.766206 0.766206 0.233794 Cl\n",
"nsites": 10,
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"density": 2.7190686112706612,
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"volume": 357.4141673820154,
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"formula_full": "K1 Rb2 Dy1 Cl6",
"formula_reduced": "KRb2DyCl6",
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{
"id": "mp-649213",
"created_at": "2022-09-04T14:40:24.970277Z",
"structure_string": "Th6 Fe1 Br15\n1.0\n-5.814514 5.814514 5.814514\n5.814514 -5.814514 5.814514\n5.814514 5.814514 -5.814514\nTh Fe Br\n6 1 15\ndirect\n0.238101 0.000000 0.238101 Th\n0.238101 0.238101 0.000000 Th\n0.761899 0.000000 0.761899 Th\n0.000000 0.238101 0.238101 Th\n0.000000 0.761899 0.761899 Th\n0.761899 0.761899 0.000000 Th\n0.000000 0.000000 0.000000 Fe\n0.000000 0.747605 0.252395 Br\n0.252395 0.747605 0.000000 Br\n0.495210 0.747605 0.747605 Br\n0.000000 0.252395 0.747605 Br\n0.747605 0.000000 0.252395 Br\n0.252395 0.504790 0.252395 Br\n0.747605 0.252395 0.000000 Br\n0.500000 0.500000 0.000000 Br\n0.252395 0.252395 0.504790 Br\n0.747605 0.495210 0.747605 Br\n0.747605 0.747605 0.495210 Br\n0.504790 0.252395 0.252395 Br\n0.252395 0.000000 0.747605 Br\n0.000000 0.500000 0.500000 Br\n0.500000 0.000000 0.500000 Br\n",
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{
"id": "mp-1226727",
"created_at": "2022-09-04T14:42:23.569621Z",
"structure_string": "Cd1 In1 Ag1 Te3\n1.0\n2.323576 7.724120 0.000000\n-2.323576 7.724120 0.000000\n0.000000 2.821728 5.974407\nCd In Ag Te\n1 1 1 3\ndirect\n0.664152 0.664152 0.335615 Cd\n0.335145 0.335145 0.655274 In\n0.000635 0.000635 0.005405 Ag\n0.499600 0.499600 0.245597 Te\n0.164544 0.164544 0.590751 Te\n0.835927 0.835927 0.917357 Te\n",
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{
"id": "mp-20219",
"created_at": "2022-09-04T14:42:14.016147Z",
"structure_string": "Cs2 U2 Cu2 Te6\n1.0\n2.186372 -8.683478 0.000000\n2.186372 8.683478 0.000000\n0.000000 0.000000 11.296243\nCs U Cu Te\n2 2 2 6\ndirect\n0.256506 0.743494 0.750000 Cs\n0.743494 0.256506 0.250000 Cs\n0.000000 0.000000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.533149 0.466851 0.750000 Cu\n0.466851 0.533149 0.250000 Cu\n0.616805 0.383195 0.940870 Te\n0.383195 0.616805 0.440870 Te\n0.383195 0.616805 0.059130 Te\n0.616805 0.383195 0.559130 Te\n0.056585 0.943415 0.250000 Te\n0.943415 0.056585 0.750000 Te\n",
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{
"id": "mp-1183078",
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"structure_string": "Ac2 Mg1 Pb1\n1.0\n0.000000 4.150328 4.150328\n4.150328 0.000000 4.150328\n4.150328 4.150328 0.000000\nAc Mg Pb\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ac\n0.250000 0.250000 0.250000 Ac\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Pb\n",
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{
"id": "mp-570965",
"created_at": "2022-09-04T14:40:00.378688Z",
"structure_string": "Pr6 Co1 Br10\n1.0\n7.689274 0.000000 0.000000\n-1.154536 9.362438 0.000000\n-2.816233 -3.623603 8.441445\nPr Co Br\n6 1 10\ndirect\n0.370117 0.191057 0.144946 Pr\n0.020620 0.896703 0.693551 Pr\n0.121194 0.762109 0.042856 Pr\n0.629883 0.808943 0.855054 Pr\n0.878806 0.237891 0.957144 Pr\n0.979380 0.103297 0.306449 Pr\n0.000000 0.000000 0.000000 Co\n0.449459 0.080200 0.825737 Br\n0.742212 0.539196 0.917308 Br\n0.257788 0.460804 0.082692 Br\n0.911584 0.171203 0.634549 Br\n0.627007 0.721132 0.531476 Br\n0.550541 0.919800 0.174263 Br\n0.088416 0.828797 0.365451 Br\n0.806824 0.361663 0.266206 Br\n0.193176 0.638337 0.733794 Br\n0.372993 0.278868 0.468524 Br\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Pr",
"Co",
"Br"
],
"chemical_system": "Br-Co-Pr",
"density": 4.654569527995822,
"density_atomic": 0.02797421024778601,
"volume": 607.7025892570264,
"volume_molar": 21.527473721895745,
"formula_full": "Pr6 Co1 Br10",
"formula_reduced": "Pr6CoBr10",
"formula_anonymous": "AB6C10",
"energy": -84.40667193,
"energy_per_atom": -4.965098348823529,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.06667193,
"band_gap": 0.0983,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9998951,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.489000Z",
"spacegroup": 2
},
{
"id": "mp-1026362",
"created_at": "2022-09-04T14:48:28.744801Z",
"structure_string": "Te4 W3 S2\n1.0\n1.711752 -2.964841 0.000000\n1.711752 2.964841 0.000000\n0.000000 0.000000 31.698220\nTe W S\n4 3 2\ndirect\n0.333333 0.666667 0.709623 Te\n0.333333 0.666667 0.172251 Te\n0.333333 0.666667 0.827749 Te\n0.333333 0.666667 0.290377 Te\n0.000000 0.000000 0.768670 W\n0.000000 0.000000 0.231330 W\n0.333333 0.666667 0.000000 W\n0.000000 0.000000 0.047317 S\n0.000000 0.000000 0.952683 S\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Te",
"W",
"S"
],
"chemical_system": "S-Te-W",
"density": 5.81165265217319,
"density_atomic": 0.027972764351972053,
"volume": 321.74152996664805,
"volume_molar": 21.528586464410143,
"formula_full": "Te4 W3 S2",
"formula_reduced": "Te4W3S2",
"formula_anonymous": "A2B3C4",
"energy": -64.67433371999999,
"energy_per_atom": -7.186037079999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.98033372,
"band_gap": 0.1157999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0020472,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:21.542000Z",
"spacegroup": 187
}
]
}