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{
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{
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{
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{
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{
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"structure_string": "As12 H12 C6 Cl24\n1.0\n9.567522 7.973769 0.000000\n-9.567522 7.973769 0.000000\n0.000000 7.440515 8.912219\nAs H C Cl\n12 12 6 24\ndirect\n0.989731 0.726637 0.894177 As\n0.726637 0.989731 0.394177 As\n0.779510 0.418984 0.077915 As\n0.418984 0.779510 0.577915 As\n0.172501 0.241051 0.965214 As\n0.241051 0.172501 0.465214 As\n0.482921 0.449166 0.777555 As\n0.449166 0.482921 0.277555 As\n0.118028 0.817335 0.277695 As\n0.817335 0.118028 0.777695 As\n0.914262 0.510512 0.454031 As\n0.510512 0.914262 0.954031 As\n0.008660 0.518282 0.027409 H\n0.518282 0.008660 0.527409 H\n0.018001 0.545073 0.858018 H\n0.545073 0.018001 0.358018 H\n0.354129 0.212707 0.001857 H\n0.212707 0.354129 0.501857 H\n0.379076 0.217680 0.835322 H\n0.217680 0.379076 0.335322 H\n0.879571 0.687535 0.497145 H\n0.687535 0.879571 0.997145 H\n0.889103 0.716936 0.326951 H\n0.716936 0.889103 0.826951 H\n0.964562 0.544346 0.961260 C\n0.544346 0.964562 0.461260 C\n0.354745 0.264648 0.898494 C\n0.264648 0.354745 0.398494 C\n0.933869 0.690826 0.392398 C\n0.690826 0.933869 0.892398 C\n0.899268 0.747441 0.760843 Cl\n0.747441 0.899268 0.260843 Cl\n0.819848 0.682676 0.106285 Cl\n0.682676 0.819848 0.606285 Cl\n0.749698 0.332413 0.304195 Cl\n0.332413 0.749698 0.804195 Cl\n0.816198 0.264203 0.037728 Cl\n0.264203 0.816198 0.537728 Cl\n0.215460 0.411164 0.754529 Cl\n0.411164 0.215460 0.254529 Cl\n0.150792 0.331357 0.099139 Cl\n0.331357 0.150792 0.599139 Cl\n0.639000 0.412327 0.814278 Cl\n0.412327 0.639000 0.314278 Cl\n0.565970 0.475543 0.553009 Cl\n0.475543 0.565970 0.053009 Cl\n0.078061 0.970004 0.320145 Cl\n0.970004 0.078061 0.820145 Cl\n0.151434 0.905942 0.049176 Cl\n0.905942 0.151434 0.549176 Cl\n0.085197 0.560967 0.239110 Cl\n0.560967 0.085197 0.739110 Cl\n0.008246 0.492183 0.583961 Cl\n0.492183 0.008246 0.083961 Cl\n",
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"elements": [
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"C",
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],
"chemical_system": "As-C-Cl-H",
"density": 2.2397056025416253,
"density_atomic": 0.03971136311661966,
"volume": 1359.8122996034951,
"volume_molar": 15.164779769243593,
"formula_full": "As12 H12 C6 Cl24",
"formula_reduced": "As2H2CCl4",
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"band_gap": 3.1959,
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"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:35:02.630000Z",
"spacegroup": 9
},
{
"id": "mp-1187732",
"created_at": "2022-09-04T14:40:41.829110Z",
"structure_string": "V2 Hg6\n1.0\n3.143590 -5.444857 0.000000\n3.143590 5.444857 0.000000\n0.000000 0.000000 4.917317\nV Hg\n2 6\ndirect\n0.333333 0.666667 0.750000 V\n0.666667 0.333333 0.250000 V\n0.171220 0.342441 0.250000 Hg\n0.657559 0.828780 0.250000 Hg\n0.171220 0.828780 0.250000 Hg\n0.828780 0.657559 0.750000 Hg\n0.342441 0.171220 0.750000 Hg\n0.828780 0.171220 0.750000 Hg\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Hg-V",
"density": 12.877447225632352,
"density_atomic": 0.04752470262836127,
"volume": 168.33350989188196,
"volume_molar": 12.67160113992207,
"formula_full": "V2 Hg6",
"formula_reduced": "VHg3",
"formula_anonymous": "AB3",
"energy": -17.1236355,
"energy_per_atom": -2.1404544375,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.1236355,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:04.013000Z",
"spacegroup": 194
},
{
"id": "mp-17768",
"created_at": "2022-09-04T14:40:41.854658Z",
"structure_string": "Nb12 Cr12 C4\n1.0\n0.000000 5.782436 5.782436\n5.782436 0.000000 5.782436\n5.782436 5.782436 0.000000\nNb Cr C\n12 12 4\ndirect\n0.557634 0.557634 0.942366 Nb\n0.942366 0.942366 0.557634 Nb\n0.692366 0.692366 0.307634 Nb\n0.307634 0.692366 0.692366 Nb\n0.692366 0.307634 0.307634 Nb\n0.307634 0.307634 0.692366 Nb\n0.557634 0.942366 0.557634 Nb\n0.307634 0.692366 0.307634 Nb\n0.942366 0.557634 0.942366 Nb\n0.942366 0.557634 0.557634 Nb\n0.692366 0.307634 0.692366 Nb\n0.557634 0.942366 0.942366 Nb\n0.125000 0.125000 0.625000 Cr\n0.235425 0.921525 0.921525 Cr\n0.921525 0.235425 0.921525 Cr\n0.328475 0.328475 0.328475 Cr\n0.328475 0.014575 0.328475 Cr\n0.328475 0.328475 0.014575 Cr\n0.014575 0.328475 0.328475 Cr\n0.921525 0.921525 0.921525 Cr\n0.125000 0.625000 0.125000 Cr\n0.625000 0.125000 0.125000 Cr\n0.125000 0.125000 0.125000 Cr\n0.921525 0.921525 0.235425 Cr\n0.625000 0.625000 0.125000 C\n0.125000 0.625000 0.625000 C\n0.625000 0.125000 0.625000 C\n0.625000 0.625000 0.625000 C\n",
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"elements": [
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"Cr",
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],
"chemical_system": "C-Cr-Nb",
"density": 7.673264652630655,
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"volume": 386.6896069977601,
"volume_molar": 8.316783013462832,
"formula_full": "Nb12 Cr12 C4",
"formula_reduced": "Nb3Cr3C",
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"updated_at": "2021-11-28T01:35:04.886000Z",
"spacegroup": 227
}
]
}