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{
"id": "mp-556257",
"created_at": "2022-09-04T14:41:03.655300Z",
"structure_string": "Si48 O96\n1.0\n0.000000 11.004041 11.004041\n11.004041 0.000000 11.004041\n11.004041 11.004041 0.000000\nSi O\n48 96\ndirect\n0.505343 0.330381 0.864474 Si\n0.669619 0.135526 0.494657 Si\n0.005343 0.364474 0.830381 Si\n0.994657 0.700198 0.635526 Si\n0.635526 0.700198 0.169619 Si\n0.200198 0.494657 0.135526 Si\n0.799802 0.864474 0.330381 Si\n0.669619 0.494657 0.200198 Si\n0.135526 0.200198 0.494657 Si\n0.830381 0.364474 0.299802 Si\n0.864474 0.505343 0.330381 Si\n0.830381 0.005343 0.364474 Si\n0.299802 0.830381 0.364474 Si\n0.505343 0.864474 0.799802 Si\n0.169619 0.635526 0.700198 Si\n0.299802 0.005343 0.830381 Si\n0.135526 0.494657 0.669619 Si\n0.864474 0.330381 0.799802 Si\n0.700198 0.635526 0.994657 Si\n0.799802 0.330381 0.505343 Si\n0.994657 0.169619 0.700198 Si\n0.005343 0.299802 0.364474 Si\n0.669619 0.200198 0.135526 Si\n0.364474 0.830381 0.005343 Si\n0.799802 0.505343 0.864474 Si\n0.135526 0.669619 0.200198 Si\n0.830381 0.299802 0.005343 Si\n0.330381 0.505343 0.799802 Si\n0.635526 0.169619 0.994657 Si\n0.169619 0.700198 0.994657 Si\n0.700198 0.169619 0.635526 Si\n0.994657 0.635526 0.169619 Si\n0.700198 0.994657 0.169619 Si\n0.200198 0.669619 0.494657 Si\n0.330381 0.799802 0.864474 Si\n0.169619 0.994657 0.635526 Si\n0.364474 0.299802 0.830381 Si\n0.494657 0.135526 0.200198 Si\n0.494657 0.200198 0.669619 Si\n0.299802 0.364474 0.005343 Si\n0.505343 0.799802 0.330381 Si\n0.494657 0.669619 0.135526 Si\n0.005343 0.830381 0.299802 Si\n0.864474 0.799802 0.505343 Si\n0.200198 0.135526 0.669619 Si\n0.330381 0.864474 0.505343 Si\n0.635526 0.994657 0.700198 Si\n0.364474 0.005343 0.299802 Si\n0.519778 0.743471 0.160134 O\n0.123575 0.376425 0.750000 O\n0.076617 0.160134 0.743471 O\n0.480222 0.839866 0.923383 O\n0.250000 0.123575 0.750000 O\n0.576617 0.019778 0.243471 O\n0.123575 0.250000 0.376425 O\n0.423383 0.339866 0.980222 O\n0.839866 0.256529 0.923383 O\n0.923383 0.480222 0.839866 O\n0.876425 0.750000 0.623575 O\n0.756529 0.980222 0.339866 O\n0.750000 0.123575 0.376425 O\n0.423383 0.980222 0.756529 O\n0.250000 0.876425 0.623575 O\n0.209909 0.209909 0.540091 O\n0.660134 0.243471 0.019778 O\n0.959909 0.290091 0.290091 O\n0.040091 0.709909 0.709909 O\n0.209909 0.540091 0.540091 O\n0.290091 0.959909 0.290091 O\n0.243471 0.576617 0.019778 O\n0.243471 0.019778 0.660134 O\n0.959909 0.959909 0.290091 O\n0.290091 0.959909 0.959909 O\n0.459909 0.790091 0.459909 O\n0.980222 0.339866 0.756529 O\n0.459909 0.790091 0.790091 O\n0.750000 0.623575 0.876425 O\n0.876425 0.623575 0.250000 O\n0.750000 0.250000 0.123575 O\n0.790091 0.790091 0.459909 O\n0.376425 0.250000 0.750000 O\n0.980222 0.423383 0.339866 O\n0.519778 0.076617 0.743471 O\n0.959909 0.290091 0.959909 O\n0.743471 0.519778 0.076617 O\n0.076617 0.743471 0.519778 O\n0.209909 0.540091 0.209909 O\n0.660134 0.576617 0.243471 O\n0.623575 0.250000 0.876425 O\n0.980222 0.756529 0.423383 O\n0.790091 0.459909 0.790091 O\n0.750000 0.250000 0.623575 O\n0.623575 0.876425 0.750000 O\n0.480222 0.256529 0.839866 O\n0.709909 0.709909 0.040091 O\n0.160134 0.519778 0.743471 O\n0.160134 0.076617 0.519778 O\n0.019778 0.243471 0.576617 O\n0.339866 0.756529 0.980222 O\n0.743471 0.160134 0.519778 O\n0.076617 0.519778 0.160134 O\n0.743471 0.076617 0.160134 O\n0.709909 0.040091 0.040091 O\n0.756529 0.423383 0.980222 O\n0.160134 0.743471 0.076617 O\n0.376425 0.123575 0.250000 O\n0.756529 0.339866 0.423383 O\n0.040091 0.040091 0.709909 O\n0.839866 0.923383 0.480222 O\n0.243471 0.660134 0.576617 O\n0.250000 0.750000 0.876425 O\n0.250000 0.376425 0.123575 O\n0.540091 0.540091 0.209909 O\n0.019778 0.660134 0.243471 O\n0.459909 0.459909 0.790091 O\n0.339866 0.423383 0.756529 O\n0.256529 0.480222 0.923383 O\n0.339866 0.980222 0.423383 O\n0.480222 0.923383 0.256529 O\n0.576617 0.660134 0.019778 O\n0.540091 0.209909 0.540091 O\n0.660134 0.019778 0.576617 O\n0.709909 0.040091 0.709909 O\n0.290091 0.290091 0.959909 O\n0.123575 0.750000 0.250000 O\n0.839866 0.480222 0.256529 O\n0.923383 0.256529 0.480222 O\n0.250000 0.750000 0.376425 O\n0.423383 0.756529 0.339866 O\n0.790091 0.459909 0.459909 O\n0.876425 0.250000 0.750000 O\n0.256529 0.839866 0.480222 O\n0.019778 0.576617 0.660134 O\n0.923383 0.839866 0.256529 O\n0.519778 0.160134 0.076617 O\n0.376425 0.750000 0.123575 O\n0.750000 0.376425 0.250000 O\n0.540091 0.209909 0.209909 O\n0.256529 0.923383 0.839866 O\n0.623575 0.750000 0.250000 O\n0.040091 0.709909 0.040091 O\n0.750000 0.876425 0.250000 O\n0.250000 0.623575 0.750000 O\n0.576617 0.243471 0.660134 O\n",
"nsites": 144,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.797068970772596,
"density_atomic": 0.05403509220126133,
"volume": 2664.9348438909233,
"volume_molar": 11.14486996259706,
"formula_full": "Si48 O96",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1146.38326068,
"energy_per_atom": -7.9609948658333325,
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"energy_uncorrected": -1080.43126068,
"band_gap": 3.6123,
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"is_magnetic": false,
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"updated_at": "2021-11-28T01:35:11.194000Z",
"spacegroup": 228
},
{
"id": "mp-767530",
"created_at": "2022-09-04T14:41:03.305258Z",
"structure_string": "Ba2 Na6 P2 C2 O14\n1.0\n7.646676 0.000000 0.000000\n0.000000 5.389836 0.000000\n0.000000 0.055077 9.706387\nBa Na P C O\n2 6 2 2 14\ndirect\n0.250000 0.239865 0.625319 Ba\n0.750000 0.760135 0.374681 Ba\n0.750000 0.243695 0.918472 Na\n0.976693 0.762535 0.753506 Na\n0.523307 0.762535 0.753506 Na\n0.476693 0.237465 0.246494 Na\n0.023307 0.237465 0.246494 Na\n0.250000 0.756305 0.081528 Na\n0.750000 0.295003 0.607449 P\n0.250000 0.704997 0.392551 P\n0.250000 0.266303 0.953361 C\n0.750000 0.733697 0.046639 C\n0.750000 0.715818 0.913052 O\n0.250000 0.047533 0.895740 O\n0.250000 0.469364 0.878418 O\n0.913917 0.180970 0.679084 O\n0.586083 0.180970 0.679084 O\n0.750000 0.581752 0.627251 O\n0.250000 0.752160 0.552520 O\n0.750000 0.247840 0.447480 O\n0.250000 0.418248 0.372749 O\n0.413917 0.819030 0.320916 O\n0.086083 0.819030 0.320916 O\n0.750000 0.530636 0.121582 O\n0.750000 0.952467 0.104260 O\n0.250000 0.284182 0.086948 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
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"Na",
"P",
"C",
"O"
],
"chemical_system": "Ba-C-Na-O-P",
"density": 2.999252622501016,
"density_atomic": 0.0649931378784503,
"volume": 400.04223289887943,
"volume_molar": 9.26581014023752,
"formula_full": "Ba2 Na6 P2 C2 O14",
"formula_reduced": "BaNa3PCO7",
"formula_anonymous": "ABCD3E7",
"energy": -176.37830073,
"energy_per_atom": -6.783780797307693,
"energy_above_hull": null,
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"energy_uncorrected": -166.76030073,
"band_gap": 3.6661,
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"updated_at": "2021-11-28T01:35:14.969000Z",
"spacegroup": 11
},
{
"id": "mp-979039",
"created_at": "2022-09-04T14:41:03.330549Z",
"structure_string": "Th3 Au1\n1.0\n4.858137 0.000000 0.000000\n0.000000 4.858137 0.000000\n0.000000 0.000000 4.858137\nTh Au\n3 1\ndirect\n0.000000 0.500000 0.500000 Th\n0.500000 0.000000 0.500000 Th\n0.500000 0.500000 0.000000 Th\n0.000000 0.000000 0.000000 Au\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Au-Th",
"density": 12.933931365649848,
"density_atomic": 0.03488596316884198,
"volume": 114.65929665294598,
"volume_molar": 17.26236059716594,
"formula_full": "Th3 Au1",
"formula_reduced": "Th3Au",
"formula_anonymous": "AB3",
"energy": -26.03792073,
"energy_per_atom": -6.5094801825,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:11.264000Z",
"spacegroup": 221
},
{
"id": "mp-1043668",
"created_at": "2022-09-04T14:41:03.430236Z",
"structure_string": "Zn1 Sb4 O8\n1.0\n5.312700 -3.437276 0.000000\n5.312700 3.437276 0.000000\n3.088809 0.000000 5.522582\nZn Sb O\n1 4 8\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.282309 0.742806 0.742806 O\n0.257194 0.257194 0.717691 O\n0.717691 0.257194 0.257194 O\n0.257194 0.717691 0.257194 O\n0.267044 0.267044 0.267044 O\n0.732956 0.732956 0.732956 O\n0.742806 0.282309 0.742806 O\n0.742806 0.742806 0.282309 O\n",
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"elements": [
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"O"
],
"chemical_system": "O-Sb-Zn",
"density": 5.601956691024573,
"density_atomic": 0.06445275491709948,
"volume": 201.6981278258917,
"volume_molar": 9.343496283046097,
"formula_full": "Zn1 Sb4 O8",
"formula_reduced": "Zn(SbO2)4",
"formula_anonymous": "AB4C8",
"energy": -74.70145957,
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"updated_at": "2021-11-28T01:35:13.663000Z",
"spacegroup": 166
},
{
"id": "mp-1183138",
"created_at": "2022-09-04T14:41:03.594168Z",
"structure_string": "Al3 H1\n1.0\n0.000000 3.084775 3.084775\n3.084775 0.000000 3.084775\n3.084775 3.084775 0.000000\nAl H\n3 1\ndirect\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 H\n",
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"elements": [
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],
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"density": 2.3179876952977247,
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"volume": 58.70843093329598,
"volume_molar": 8.838760871976165,
"formula_full": "Al3 H1",
"formula_reduced": "Al3H",
"formula_anonymous": "AB3",
"energy": -13.16508144,
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"updated_at": "2021-11-28T01:35:08.921000Z",
"spacegroup": 225
},
{
"id": "mp-971631",
"created_at": "2022-09-04T14:41:03.597898Z",
"structure_string": "Ga1 P1\n1.0\n2.565327 0.000000 0.000000\n0.000000 2.565327 0.000000\n0.000000 0.000000 5.250388\nGa P\n1 1\ndirect\n0.000000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 P\n",
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"elements": [
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"density": 4.839357879830287,
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"volume": 34.55229212909261,
"volume_molar": 10.40393833910179,
"formula_full": "Ga1 P1",
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"updated_at": "2021-11-28T01:35:11.262000Z",
"spacegroup": 123
},
{
"id": "mp-1199776",
"created_at": "2022-09-04T14:41:03.417288Z",
"structure_string": "Sn24 H224 C72 I8 N8\n1.0\n16.570500 -0.000000 0.000000\n0.000000 16.570500 -0.000000\n0.000000 -0.000000 16.570500\nSn H C I N\n24 224 72 8 8\ndirect\n0.536409 0.283729 0.834321 Sn\n0.165679 0.036409 0.216271 Sn\n0.783729 0.665679 0.463591 Sn\n0.036409 0.216271 0.165679 Sn\n0.665679 0.463591 0.783729 Sn\n0.283729 0.834321 0.536409 Sn\n0.463591 0.783729 0.665679 Sn\n0.834321 0.536409 0.283729 Sn\n0.216271 0.165679 0.036409 Sn\n0.963591 0.716271 0.334321 Sn\n0.334321 0.963591 0.716271 Sn\n0.716271 0.334321 0.963591 Sn\n0.462665 0.711989 0.178419 Sn\n0.821581 0.962665 0.788011 Sn\n0.211989 0.321581 0.537335 Sn\n0.962665 0.788011 0.821581 Sn\n0.321581 0.537335 0.211989 Sn\n0.711989 0.178419 0.462665 Sn\n0.537335 0.211989 0.321581 Sn\n0.178419 0.462665 0.711989 Sn\n0.788011 0.821581 0.962665 Sn\n0.037335 0.288011 0.678419 Sn\n0.678419 0.037335 0.288011 Sn\n0.288011 0.678419 0.037335 Sn\n0.691314 0.308686 0.808686 H\n0.191314 0.191314 0.191314 H\n0.808686 0.691314 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"id": "mp-1183665",
"created_at": "2022-09-04T14:41:03.508951Z",
"structure_string": "Cd3 Se1\n1.0\n-2.040953 2.040953 6.087080\n2.040953 -2.040953 6.087080\n2.040953 2.040953 -6.087080\nCd Se\n3 1\ndirect\n0.750000 0.250000 0.500000 Cd\n0.250000 0.750000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 Se\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Cd",
"Se"
],
"chemical_system": "Cd-Se",
"density": 6.814105615987865,
"density_atomic": 0.039438917220776346,
"volume": 101.42266273712016,
"volume_molar": 15.269538781423613,
"formula_full": "Cd3 Se1",
"formula_reduced": "Cd3Se",
"formula_anonymous": "AB3",
"energy": -6.94231396,
"energy_per_atom": -1.73557849,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.47031396,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026525,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.160000Z",
"spacegroup": 139
},
{
"id": "mp-1028235",
"created_at": "2022-09-04T14:41:03.319990Z",
"structure_string": "Mg14 Al1 Cd1\n1.0\n6.290682 -0.033920 0.000000\n-3.174716 5.498769 0.000000\n0.000000 0.000000 10.379998\nMg Al Cd\n14 1 1\ndirect\n0.167625 0.333812 0.625000 Mg\n0.168171 0.834085 0.625000 Mg\n0.667726 0.333528 0.125000 Mg\n0.665588 0.332400 0.625000 Mg\n0.667726 0.834197 0.125000 Mg\n0.665588 0.833187 0.625000 Mg\n0.330805 0.166981 0.371886 Mg\n0.330805 0.166981 0.878114 Mg\n0.330805 0.663825 0.371886 Mg\n0.330805 0.663825 0.878114 Mg\n0.836687 0.168344 0.373887 Mg\n0.836687 0.168344 0.876113 Mg\n0.834467 0.667234 0.375628 Mg\n0.834467 0.667234 0.874372 Mg\n0.165458 0.332729 0.125000 Al\n0.166590 0.833295 0.125000 Cd\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Al",
"Cd"
],
"chemical_system": "Al-Cd-Mg",
"density": 2.225248652716441,
"density_atomic": 0.044700628592436106,
"volume": 357.9368009761589,
"volume_molar": 13.472161241640839,
"formula_full": "Mg14 Al1 Cd1",
"formula_reduced": "Mg14AlCd",
"formula_anonymous": "ABC14",
"energy": -27.25190221,
"energy_per_atom": -1.703243888125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.25190221,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.28e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.369000Z",
"spacegroup": 38
}
]
}