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{
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{
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{
"id": "mp-1207550",
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{
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"structure_string": "Cd2 H2\n1.0\n1.530265 -2.650497 0.000000\n1.530265 2.650497 0.000000\n0.000000 0.000000 7.240115\nCd H\n2 2\ndirect\n0.666667 0.333333 0.552068 Cd\n0.333333 0.666667 0.052068 Cd\n0.666667 0.333333 0.822930 H\n0.333333 0.666667 0.322930 H\n",
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{
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"structure_string": "Ba24 Ga8 Sb24\n1.0\n7.241805 0.000000 0.000000\n0.000000 14.291894 0.000000\n0.000000 0.000000 21.455997\nBa Ga Sb\n24 8 24\ndirect\n0.823102 0.984179 0.750000 Ba\n0.323102 0.515821 0.250000 Ba\n0.676898 0.484179 0.750000 Ba\n0.176898 0.015821 0.250000 Ba\n0.199994 0.264781 0.750000 Ba\n0.699994 0.235219 0.250000 Ba\n0.300006 0.764781 0.750000 Ba\n0.800006 0.735219 0.250000 Ba\n0.195801 0.738048 0.076363 Ba\n0.695801 0.761952 0.923637 Ba\n0.304199 0.238048 0.423637 Ba\n0.804199 0.261952 0.576363 Ba\n0.804199 0.261952 0.923637 Ba\n0.304199 0.238048 0.076363 Ba\n0.695801 0.761952 0.576363 Ba\n0.195801 0.738048 0.423637 Ba\n0.769748 0.008905 0.076438 Ba\n0.269748 0.491095 0.923562 Ba\n0.730252 0.508905 0.423562 Ba\n0.230252 0.991095 0.576438 Ba\n0.230252 0.991095 0.923562 Ba\n0.730252 0.508905 0.076438 Ba\n0.269748 0.491095 0.576438 Ba\n0.769748 0.008905 0.423562 Ba\n0.515406 0.126594 0.836720 Ga\n0.015406 0.373406 0.163280 Ga\n0.484594 0.873406 0.336720 Ga\n0.515406 0.126594 0.663280 Ga\n0.015406 0.373406 0.336720 Ga\n0.984594 0.626594 0.836720 Ga\n0.484594 0.873406 0.163280 Ga\n0.984594 0.626594 0.663280 Ga\n0.800533 0.258077 0.089644 Sb\n0.268466 0.987990 0.410457 Sb\n0.731534 0.012010 0.910457 Sb\n0.231534 0.487990 0.089543 Sb\n0.231534 0.487990 0.410457 Sb\n0.731534 0.012010 0.589543 Sb\n0.268466 0.987990 0.089543 Sb\n0.768466 0.512010 0.589543 Sb\n0.319872 0.018642 0.750000 Sb\n0.819872 0.481358 0.250000 Sb\n0.180128 0.518642 0.750000 Sb\n0.680128 0.981358 0.250000 Sb\n0.709094 0.232646 0.750000 Sb\n0.209094 0.267354 0.250000 Sb\n0.790906 0.732646 0.750000 Sb\n0.290906 0.767354 0.250000 Sb\n0.300533 0.241923 0.910356 Sb\n0.699467 0.758077 0.410356 Sb\n0.199467 0.741923 0.589644 Sb\n0.199467 0.741923 0.910356 Sb\n0.800533 0.258077 0.410356 Sb\n0.300533 0.241923 0.589644 Sb\n0.768466 0.512010 0.910457 Sb\n0.699467 0.758077 0.089644 Sb\n",
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{
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"structure_string": "Ca2 Nd4 S8\n1.0\n-4.281292 4.281292 4.308579\n4.281292 -4.281292 4.308579\n4.281292 4.281292 -4.308579\nCa Nd S\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Ca\n0.250000 0.750000 0.500000 Ca\n0.375000 0.996151 0.121151 Nd\n0.003849 0.125000 0.378849 Nd\n0.875000 0.253849 0.878849 Nd\n0.746151 0.625000 0.621151 Nd\n0.626082 0.878212 0.895592 S\n0.628212 0.876082 0.395592 S\n0.121788 0.017379 0.747869 S\n0.480490 0.232621 0.604408 S\n0.767379 0.371788 0.247869 S\n0.123918 0.519510 0.752131 S\n0.269510 0.373918 0.252131 S\n0.982621 0.730490 0.104408 S\n",
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{
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{
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{
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"formula_reduced": "K7TaAs4",
"formula_anonymous": "AB4C7",
"energy": -87.62020817,
"energy_per_atom": -3.6508420070833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.62020817,
"band_gap": 1.0407000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006692,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.167000Z",
"spacegroup": 31
},
{
"id": "mp-1111212",
"created_at": "2022-09-04T14:45:59.285299Z",
"structure_string": "K2 Rb1 In1 Cl6\n1.0\n0.000000 5.614313 5.614313\n5.614313 0.000000 5.614313\n5.614313 5.614313 0.000000\nK Rb In Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 In\n0.773973 0.226027 0.226027 Cl\n0.226027 0.226027 0.773973 Cl\n0.226027 0.773973 0.773973 Cl\n0.226027 0.773973 0.226027 Cl\n0.773973 0.226027 0.773973 Cl\n0.773973 0.773973 0.226027 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Rb",
"In",
"Cl"
],
"chemical_system": "Cl-In-K-Rb",
"density": 2.304559632975379,
"density_atomic": 0.02825401303498072,
"volume": 353.93202330653713,
"volume_molar": 21.314284638235673,
"formula_full": "K2 Rb1 In1 Cl6",
"formula_reduced": "K2RbInCl6",
"formula_anonymous": "ABC2D6",
"energy": -36.38804762,
"energy_per_atom": -3.6388047620000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.70404762,
"band_gap": 3.7137,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003697,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.296000Z",
"spacegroup": 225
}
]
}