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{
"id": "mp-1096384",
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"structure_string": "Nb1 Cr2 Tc1\n1.0\n-4.666346 6.212950 7.955516\n4.666346 -6.212950 7.955516\n4.666346 6.212950 -7.955516\nNb Cr Tc\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Nb\n0.000000 0.251051 0.251051 Cr\n0.000000 0.748949 0.748949 Cr\n0.000000 0.500000 0.500000 Tc\n",
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{
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{
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{
"id": "mp-1096448",
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"structure_string": "Ca1 Sc1 Tl2\n1.0\n-5.965728 6.762335 9.543433\n5.965728 -6.762335 9.543433\n5.965728 6.762335 -9.543433\nCa Sc Tl\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Sc\n0.000000 0.260943 0.260943 Tl\n0.000000 0.739057 0.739057 Tl\n",
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{
"id": "mp-1212627",
"created_at": "2022-09-04T14:48:08.699076Z",
"structure_string": "Mn2 C12 O12\n1.0\n7.471115 4.663072 0.000000\n-7.471115 4.663072 0.000000\n0.000000 0.691247 19.943715\nMn C O\n2 12 12\ndirect\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.483972 0.108435 0.744573 C\n0.516028 0.891565 0.255427 C\n0.728961 0.027813 0.499439 C\n0.891565 0.516028 0.755427 C\n0.271039 0.972187 0.500561 C\n0.108435 0.483972 0.244573 C\n0.106733 0.893879 0.500364 C\n0.972187 0.271039 0.000561 C\n0.893267 0.106121 0.499636 C\n0.027813 0.728961 0.999439 C\n0.106121 0.893267 0.999636 C\n0.893879 0.106733 0.000364 C\n0.470245 0.661863 0.748051 O\n0.529755 0.338137 0.251949 O\n0.956719 0.815362 0.500154 O\n0.338137 0.529755 0.751949 O\n0.043281 0.184638 0.499846 O\n0.661863 0.470245 0.248051 O\n0.374790 0.041534 0.782591 O\n0.184638 0.043281 0.999846 O\n0.625210 0.958466 0.217409 O\n0.815362 0.956719 0.000154 O\n0.958466 0.625210 0.717409 O\n0.041534 0.374790 0.282591 O\n",
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"formula_full": "Mn2 C12 O12",
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{
"id": "mp-1200811",
"created_at": "2022-09-04T14:45:41.679243Z",
"structure_string": "Mg12 B24 H96\n1.0\n-7.960975 7.960975 7.960975\n7.960975 -7.960975 7.960975\n7.960975 7.960975 -7.960975\nMg B H\n12 24 96\ndirect\n0.375000 0.250000 0.625000 Mg\n0.125000 0.750000 0.875000 Mg\n0.250000 0.625000 0.375000 Mg\n0.750000 0.875000 0.125000 Mg\n0.625000 0.375000 0.250000 Mg\n0.875000 0.125000 0.750000 Mg\n0.625000 0.750000 0.375000 Mg\n0.875000 0.250000 0.125000 Mg\n0.750000 0.375000 0.625000 Mg\n0.250000 0.125000 0.875000 Mg\n0.375000 0.625000 0.750000 Mg\n0.125000 0.875000 0.250000 Mg\n0.370001 0.435000 0.685000 B\n0.250000 0.685000 0.815000 B\n0.250000 0.065000 0.435000 B\n0.129999 0.815000 0.065000 B\n0.435000 0.685000 0.370001 B\n0.685000 0.815000 0.250000 B\n0.065000 0.435000 0.250000 B\n0.815000 0.065000 0.129999 B\n0.685000 0.370001 0.435000 B\n0.815000 0.250000 0.685000 B\n0.435000 0.250000 0.065000 B\n0.065000 0.129999 0.815000 B\n0.629999 0.565000 0.315000 B\n0.750000 0.315000 0.185000 B\n0.750000 0.935000 0.565000 B\n0.870001 0.185000 0.935000 B\n0.565000 0.315000 0.629999 B\n0.315000 0.185000 0.750000 B\n0.935000 0.565000 0.750000 B\n0.185000 0.935000 0.870001 B\n0.315000 0.629999 0.565000 B\n0.185000 0.750000 0.315000 B\n0.565000 0.750000 0.935000 B\n0.935000 0.870001 0.185000 B\n0.304687 0.351462 0.582513 H\n0.268949 0.722175 0.917487 H\n0.231051 0.148538 0.453226 H\n0.195313 0.777825 0.046774 H\n0.351462 0.582513 0.304687 H\n0.722175 0.917487 0.268949 H\n0.148538 0.453226 0.231051 H\n0.777825 0.046774 0.195313 H\n0.582513 0.304687 0.351462 H\n0.917487 0.268949 0.722175 H\n0.453226 0.231051 0.148538 H\n0.046774 0.195313 0.777825 H\n0.695313 0.648538 0.417487 H\n0.731051 0.277825 0.082513 H\n0.768949 0.851462 0.546774 H\n0.804687 0.222175 0.953226 H\n0.648538 0.417487 0.695313 H\n0.277825 0.082513 0.731051 H\n0.851462 0.546774 0.768949 H\n0.222175 0.953226 0.804687 H\n0.417487 0.695313 0.648538 H\n0.082513 0.731051 0.277825 H\n0.546774 0.768949 0.851462 H\n0.953226 0.804687 0.222175 H\n0.804687 0.082513 0.851462 H\n0.768949 0.417487 0.222175 H\n0.731051 0.953226 0.648538 H\n0.695313 0.546774 0.277825 H\n0.851462 0.804687 0.082513 H\n0.222175 0.768949 0.417487 H\n0.648538 0.731051 0.953226 H\n0.277825 0.695313 0.546774 H\n0.082513 0.851462 0.804687 H\n0.417487 0.222175 0.768949 H\n0.953226 0.648538 0.731051 H\n0.546774 0.277825 0.695313 H\n0.195313 0.917487 0.148538 H\n0.231051 0.582513 0.777825 H\n0.268949 0.046774 0.351462 H\n0.304687 0.453226 0.722175 H\n0.148538 0.195313 0.917487 H\n0.777825 0.231051 0.582513 H\n0.351462 0.268949 0.046774 H\n0.722175 0.304687 0.453226 H\n0.917487 0.148538 0.195313 H\n0.582513 0.777825 0.231051 H\n0.046774 0.351462 0.268949 H\n0.453226 0.722175 0.304687 H\n0.435019 0.417741 0.754344 H\n0.163398 0.680675 0.745656 H\n0.336602 0.082259 0.517278 H\n0.064981 0.819325 0.982722 H\n0.417741 0.754344 0.435019 H\n0.680675 0.745656 0.163398 H\n0.082259 0.517278 0.336602 H\n0.819325 0.982722 0.064981 H\n0.754344 0.435019 0.417741 H\n0.745656 0.163398 0.680675 H\n0.517278 0.336602 0.082259 H\n0.982722 0.064981 0.819325 H\n0.564981 0.582259 0.245656 H\n0.836602 0.319325 0.254344 H\n0.663398 0.917741 0.482722 H\n0.935019 0.180675 0.017278 H\n0.582259 0.245656 0.564981 H\n0.319325 0.254344 0.836602 H\n0.917741 0.482722 0.663398 H\n0.180675 0.017278 0.935019 H\n0.245656 0.564981 0.582259 H\n0.254344 0.836602 0.319325 H\n0.482722 0.663398 0.917741 H\n0.017278 0.935019 0.180675 H\n0.935019 0.254344 0.917741 H\n0.663398 0.245656 0.180675 H\n0.836602 0.017278 0.582259 H\n0.564981 0.482722 0.319325 H\n0.917741 0.935019 0.254344 H\n0.180675 0.663398 0.245656 H\n0.582259 0.836602 0.017278 H\n0.319325 0.564981 0.482722 H\n0.254344 0.917741 0.935019 H\n0.245656 0.180675 0.663398 H\n0.017278 0.582259 0.836602 H\n0.482722 0.319325 0.564981 H\n0.064981 0.745656 0.082259 H\n0.336602 0.754344 0.819325 H\n0.163398 0.982722 0.417741 H\n0.435019 0.517278 0.680675 H\n0.082259 0.064981 0.745656 H\n0.819325 0.336602 0.754344 H\n0.417741 0.163398 0.982722 H\n0.680675 0.435019 0.517278 H\n0.745656 0.082259 0.064981 H\n0.754344 0.819325 0.336602 H\n0.982722 0.417741 0.163398 H\n0.517278 0.680675 0.435019 H\n",
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"formula_full": "Mg12 B24 H96",
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{
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"structure_string": "Mg2 Hg1 Rh1\n1.0\n-5.565944 6.100938 8.073201\n5.565944 -6.100938 8.073201\n5.565944 6.100938 -8.073201\nMg Hg Rh\n2 1 1\ndirect\n0.000000 0.224400 0.224400 Mg\n0.000000 0.775600 0.775600 Mg\n0.000000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Rh\n",
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{
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{
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"structure_string": "Sr2 Hg1 Sb1\n1.0\n-6.397372 6.442477 9.398187\n6.397372 -6.442477 9.398187\n6.397372 6.442477 -9.398187\nSr Hg Sb\n2 1 1\ndirect\n0.771167 0.000000 0.771167 Sr\n0.228833 0.000000 0.228833 Sr\n0.500000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Sb\n",
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{
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"density_atomic": 0.002785148209016458,
"volume": 1436.1892796407242,
"volume_molar": 216.22334999998608,
"formula_full": "Li1 Ca1 Pb2",
"formula_reduced": "LiCaPb2",
"formula_anonymous": "ABC2",
"energy": -6.79234283,
"energy_per_atom": -1.6980857075,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.79234283,
"band_gap": 0.1188000000000002,
"is_gap_direct": true,
"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:02.413000Z",
"spacegroup": 71
},
{
"id": "mp-1096321",
"created_at": "2022-09-04T14:46:59.865391Z",
"structure_string": "Mg2 Zn1 Au1\n1.0\n-5.371416 5.643807 7.976551\n5.371416 -5.643807 7.976551\n5.371416 5.643807 -7.976551\nMg Zn Au\n2 1 1\ndirect\n0.000000 0.257701 0.257701 Mg\n0.000000 0.742299 0.742299 Mg\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"Zn",
"Au"
],
"chemical_system": "Au-Mg-Zn",
"density": 0.5338918040918875,
"density_atomic": 0.004135460827074951,
"volume": 967.2440792600221,
"volume_molar": 145.62199986451125,
"formula_full": "Mg2 Zn1 Au1",
"formula_reduced": "Mg2ZnAu",
"formula_anonymous": "ABC2",
"energy": -4.44529982,
"energy_per_atom": -1.111324955,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -4.44529982,
"band_gap": 0.0030000000000001,
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"total_magnetization": 0.0001195,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.977000Z",
"spacegroup": 71
}
]
}