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{
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{
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{
"id": "mp-1208997",
"created_at": "2022-09-04T14:40:26.206917Z",
"structure_string": "Sc4 Ti2 B4 Ir10\n1.0\n9.388649 0.000000 0.000000\n0.000000 9.388649 0.000000\n0.000000 0.000000 3.151416\nSc Ti B Ir\n4 2 4 10\ndirect\n0.675161 0.175161 0.000000 Sc\n0.324839 0.824839 0.000000 Sc\n0.175161 0.324839 0.000000 Sc\n0.824839 0.675161 0.000000 Sc\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Ti\n0.121990 0.621990 0.000000 B\n0.878010 0.378010 0.000000 B\n0.621990 0.878010 0.000000 B\n0.378010 0.121990 0.000000 B\n0.217036 0.071491 0.500000 Ir\n0.782964 0.928509 0.500000 Ir\n0.071491 0.782964 0.500000 Ir\n0.717036 0.428509 0.500000 Ir\n0.928509 0.217036 0.500000 Ir\n0.282964 0.571491 0.500000 Ir\n0.571491 0.717036 0.500000 Ir\n0.428509 0.282964 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n",
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"formula_full": "Sc4 Ti2 B4 Ir10",
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{
"id": "mp-1395579",
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{
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"structure_string": "Ce3 Pb1\n1.0\n4.846250 0.000000 0.000000\n0.000000 4.846250 0.000000\n0.000000 0.000000 4.846250\nCe Pb\n3 1\ndirect\n0.000000 0.500000 0.500000 Ce\n0.500000 0.000000 0.500000 Ce\n0.500000 0.500000 0.000000 Ce\n0.000000 0.000000 0.000000 Pb\n",
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"spacegroup": 221
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{
"id": "mp-624691",
"created_at": "2022-09-04T14:40:26.193824Z",
"structure_string": "V4 Ag4 O12\n1.0\n5.013451 5.302996 0.000000\n-5.013451 5.302996 0.000000\n0.000000 0.954128 5.520105\nV Ag O\n4 4 12\ndirect\n0.714829 0.887110 0.285494 V\n0.887110 0.714829 0.785494 V\n0.285171 0.112890 0.714506 V\n0.112890 0.285171 0.214506 V\n0.218693 0.781307 0.250000 Ag\n0.410762 0.589238 0.750000 Ag\n0.589238 0.410762 0.250000 Ag\n0.781307 0.218693 0.750000 Ag\n0.904649 0.362179 0.335111 O\n0.197470 0.096318 0.426063 O\n0.802530 0.903682 0.573937 O\n0.096318 0.197470 0.926063 O\n0.542387 0.733495 0.329718 O\n0.457613 0.266505 0.670282 O\n0.733495 0.542387 0.829718 O\n0.095351 0.637821 0.664889 O\n0.266505 0.457613 0.170282 O\n0.637821 0.095351 0.164889 O\n0.903682 0.802530 0.073937 O\n0.362179 0.904649 0.835111 O\n",
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"formula_full": "V4 Ag4 O12",
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{
"id": "mp-1188205",
"created_at": "2022-09-04T14:40:26.193193Z",
"structure_string": "Rb8 O12\n1.0\n-4.484900 -4.484900 5.191708\n-4.484900 4.484900 -5.191708\n4.484900 -4.484900 -5.191708\nRb O\n8 12\ndirect\n0.148504 0.653647 0.897838 Rb\n0.744191 0.096353 0.744858 Rb\n0.851496 0.749334 0.505142 Rb\n0.255809 0.000666 0.352162 Rb\n0.755809 0.102162 0.250666 Rb\n0.648504 0.647838 0.903647 Rb\n0.244191 0.494858 0.346353 Rb\n0.351496 0.255142 0.999334 Rb\n0.500000 0.820353 0.320353 O\n0.000000 0.929647 0.929647 O\n0.500000 0.679647 0.179647 O\n0.000000 0.070353 0.070353 O\n0.902184 0.565129 0.212454 O\n0.147325 0.184871 0.587055 O\n0.097816 0.310271 0.662945 O\n0.852675 0.439729 0.037546 O\n0.352675 0.787546 0.689729 O\n0.402184 0.962454 0.815129 O\n0.647325 0.337055 0.434871 O\n0.597816 0.412945 0.560271 O\n",
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{
"id": "mp-558835",
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"structure_string": "Na4 Ni4 As4 O16\n1.0\n-2.235614 -4.296526 1.342380\n4.829675 -0.008345 8.016356\n-7.451195 4.296625 1.342456\nNa Ni As O\n4 4 4 16\ndirect\n0.500000 0.138031 0.212679 Na\n0.000000 0.138031 0.712678 Na\n0.500000 0.861969 0.787322 Na\n0.000000 0.861969 0.287321 Na\n0.500002 0.507304 0.335771 Ni\n0.999998 0.492696 0.164229 Ni\n0.000003 0.507303 0.835770 Ni\n0.499997 0.492697 0.664230 Ni\n0.499995 0.301694 0.933902 As\n0.999996 0.301695 0.433900 As\n0.500004 0.698305 0.066100 As\n0.000005 0.698306 0.566098 As\n0.500002 0.112670 0.870890 O\n0.000002 0.112671 0.370892 O\n0.499998 0.887329 0.129108 O\n0.999998 0.887330 0.629110 O\n0.170260 0.362966 0.949286 O\n0.670259 0.362965 0.449287 O\n0.829741 0.637035 0.050713 O\n0.329740 0.637034 0.550714 O\n0.657319 0.362971 0.121713 O\n0.157318 0.362971 0.621715 O\n0.672424 0.362971 0.791969 O\n0.172424 0.362972 0.291971 O\n0.327576 0.637028 0.208029 O\n0.827576 0.637029 0.708031 O\n0.342682 0.637028 0.878285 O\n0.842681 0.637029 0.378287 O\n",
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{
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{
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"structure_string": "Bi8 I6 Br2\n1.0\n2.197191 -7.732870 0.000000\n2.197191 7.732870 0.000000\n0.000000 0.000000 20.851134\nBi I Br\n8 6 2\ndirect\n0.257915 0.742085 0.868757 Bi\n0.742085 0.257915 0.368757 Bi\n0.064923 0.935077 0.504584 Bi\n0.935077 0.064923 0.004584 Bi\n0.298169 0.701831 0.014232 Bi\n0.701831 0.298169 0.514232 Bi\n0.028428 0.971572 0.650561 Bi\n0.971572 0.028428 0.150561 Bi\n0.388340 0.611660 0.626399 I\n0.611660 0.388340 0.126399 I\n0.112208 0.887792 0.322424 I\n0.887792 0.112208 0.822424 I\n0.379497 0.620503 0.401433 I\n0.620503 0.379497 0.901433 I\n0.352838 0.647162 0.186509 Br\n0.647162 0.352838 0.686509 Br\n",
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{
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"id": "mp-554906",
"created_at": "2022-09-04T14:40:26.171997Z",
"structure_string": "Zn8 Bi4 P4 O24\n1.0\n5.340383 0.000000 0.000000\n0.000000 7.922461 0.000000\n0.000000 0.000000 12.144360\nZn Bi P O\n8 4 4 24\ndirect\n0.250000 0.700768 0.908050 Zn\n0.750000 0.200768 0.591950 Zn\n0.750000 0.805107 0.603572 Zn\n0.750000 0.299232 0.091950 Zn\n0.250000 0.799232 0.408050 Zn\n0.250000 0.194893 0.396428 Zn\n0.750000 0.694893 0.103572 Zn\n0.250000 0.305107 0.896428 Zn\n0.750000 0.984460 0.901864 Bi\n0.750000 0.515540 0.401864 Bi\n0.250000 0.484460 0.598136 Bi\n0.250000 0.015540 0.098136 Bi\n0.750000 0.975102 0.301209 P\n0.250000 0.024898 0.698791 P\n0.750000 0.524898 0.801209 P\n0.250000 0.475102 0.198791 P\n0.001686 0.327314 0.493118 O\n0.993229 0.993997 0.373058 O\n0.498314 0.172686 0.993118 O\n0.250000 0.606897 0.291720 O\n0.006771 0.006003 0.626942 O\n0.993229 0.506003 0.873058 O\n0.006771 0.493997 0.126942 O\n0.250000 0.292296 0.244371 O\n0.750000 0.393103 0.708280 O\n0.493229 0.006003 0.626942 O\n0.001686 0.172686 0.993118 O\n0.998314 0.827314 0.006882 O\n0.493229 0.493997 0.126942 O\n0.506771 0.506003 0.873058 O\n0.250000 0.207704 0.744371 O\n0.498314 0.327314 0.493118 O\n0.501686 0.827314 0.006882 O\n0.501686 0.672686 0.506882 O\n0.998314 0.672686 0.506882 O\n0.750000 0.106897 0.208280 O\n0.750000 0.792296 0.255629 O\n0.506771 0.993997 0.373058 O\n0.250000 0.893103 0.791720 O\n0.750000 0.707704 0.755629 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Zn",
"Bi",
"P",
"O"
],
"chemical_system": "Bi-O-P-Zn",
"density": 6.03397545122277,
"density_atomic": 0.07784896516275122,
"volume": 513.8154362922604,
"volume_molar": 7.735672205032012,
"formula_full": "Zn8 Bi4 P4 O24",
"formula_reduced": "Zn2BiPO6",
"formula_anonymous": "ABC2D6",
"energy": -251.28918168,
"energy_per_atom": -6.2822295420000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.80118168,
"band_gap": 2.8081,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031136,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.728000Z",
"spacegroup": 62
}
]
}