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{
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{
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"structure_string": "Cd12 Si12 O36\n1.0\n7.362296 0.000000 0.000000\n0.000000 7.086681 0.000000\n0.000000 1.347205 15.262321\nCd Si O\n12 12 36\ndirect\n0.623844 0.988614 0.248231 Cd\n0.372770 0.750574 0.098597 Cd\n0.379402 0.253353 0.398287 Cd\n0.123844 0.011386 0.251769 Cd\n0.620598 0.746647 0.601713 Cd\n0.872770 0.249426 0.401403 Cd\n0.879402 0.746647 0.101713 Cd\n0.120598 0.253353 0.898287 Cd\n0.376156 0.011386 0.751769 Cd\n0.127230 0.750574 0.598597 Cd\n0.627230 0.249426 0.901403 Cd\n0.876156 0.988614 0.748231 Cd\n0.410982 0.760400 0.410355 Si\n0.837663 0.761379 0.409757 Si\n0.876609 0.452397 0.697639 Si\n0.589018 0.239600 0.589645 Si\n0.337663 0.238621 0.090243 Si\n0.623391 0.452397 0.197639 Si\n0.910982 0.239600 0.089645 Si\n0.662337 0.761379 0.909757 Si\n0.089018 0.760400 0.910355 Si\n0.376609 0.547603 0.802361 Si\n0.123391 0.547603 0.302361 Si\n0.162337 0.238621 0.590243 Si\n0.376041 0.297900 0.600057 O\n0.876041 0.702100 0.899943 O\n0.555357 0.585638 0.866017 O\n0.444643 0.414362 0.133983 O\n0.055357 0.414362 0.633983 O\n0.623959 0.702100 0.399943 O\n0.620771 0.773763 0.012303 O\n0.124728 0.042650 0.653638 O\n0.875272 0.957350 0.346362 O\n0.120771 0.226237 0.487697 O\n0.870931 0.042422 0.150984 O\n0.874998 0.680728 0.702907 O\n0.198176 0.586325 0.866774 O\n0.876127 0.305050 0.785431 O\n0.301824 0.586325 0.366774 O\n0.123873 0.694950 0.214569 O\n0.125002 0.319272 0.297093 O\n0.375272 0.042650 0.153638 O\n0.698176 0.413675 0.633226 O\n0.123959 0.297900 0.100057 O\n0.624728 0.957350 0.846362 O\n0.374998 0.319272 0.797093 O\n0.376127 0.694950 0.714569 O\n0.379229 0.226237 0.987697 O\n0.629069 0.042422 0.650984 O\n0.623873 0.305050 0.285431 O\n0.625002 0.680728 0.202907 O\n0.801824 0.413675 0.133226 O\n0.129069 0.957578 0.849016 O\n0.871700 0.232733 0.985791 O\n0.944643 0.585638 0.366017 O\n0.879229 0.773763 0.512303 O\n0.628300 0.232733 0.485791 O\n0.128300 0.767267 0.014209 O\n0.370931 0.957578 0.349016 O\n0.371700 0.767267 0.514209 O\n",
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{
"id": "mp-764783",
"created_at": "2022-09-04T14:40:10.905737Z",
"structure_string": "Li4 Mn4 F12\n1.0\n5.646784 0.000000 0.000000\n0.000000 5.967319 0.000000\n0.000000 0.000000 8.758700\nLi Mn F\n4 4 12\ndirect\n0.176527 0.183440 0.750000 Li\n0.676527 0.316560 0.250000 Li\n0.323473 0.683440 0.750000 Li\n0.823473 0.816560 0.250000 Li\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.186612 0.191281 0.532028 F\n0.186612 0.191281 0.967972 F\n0.038282 0.488578 0.750000 F\n0.461718 0.988578 0.750000 F\n0.313388 0.691281 0.532028 F\n0.313388 0.691281 0.967972 F\n0.686612 0.308719 0.032028 F\n0.686612 0.308719 0.467972 F\n0.538282 0.011422 0.250000 F\n0.961718 0.511422 0.250000 F\n0.813388 0.808719 0.467972 F\n0.813388 0.808719 0.032028 F\n",
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"volume": 295.1345693104732,
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"formula_full": "Li4 Mn4 F12",
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{
"id": "mp-985586",
"created_at": "2022-09-04T14:40:24.155698Z",
"structure_string": "Na3 Br1 O1\n1.0\n4.601552 0.000000 0.000000\n0.000000 4.601552 0.000000\n0.000000 0.000000 4.601552\nNa Br O\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.500000 O\n",
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{
"id": "mp-1200271",
"created_at": "2022-09-04T14:46:12.880731Z",
"structure_string": "Ag8 Pd24 Se8\n1.0\n8.775577 0.000000 0.000000\n0.000000 8.775577 0.000000\n0.000000 0.000000 8.775577\nAg Pd Se\n8 24 8\ndirect\n0.093665 0.906335 0.406335 Ag\n0.906335 0.406335 0.093665 Ag\n0.406335 0.093665 0.906335 Ag\n0.593665 0.593665 0.593665 Ag\n0.906335 0.093665 0.593665 Ag\n0.093665 0.593665 0.906335 Ag\n0.593665 0.906335 0.093665 Ag\n0.406335 0.406335 0.406335 Ag\n0.862454 0.086651 0.222514 Pd\n0.137546 0.586651 0.277486 Pd\n0.637546 0.913349 0.722514 Pd\n0.362454 0.413349 0.777486 Pd\n0.222514 0.862454 0.086651 Pd\n0.277486 0.137546 0.586651 Pd\n0.722514 0.637546 0.913349 Pd\n0.777486 0.362454 0.413349 Pd\n0.086651 0.222514 0.862454 Pd\n0.586651 0.277486 0.137546 Pd\n0.913349 0.722514 0.637546 Pd\n0.413349 0.777486 0.362454 Pd\n0.137546 0.913349 0.777486 Pd\n0.862454 0.413349 0.722514 Pd\n0.362454 0.086651 0.277486 Pd\n0.637546 0.586651 0.222514 Pd\n0.777486 0.137546 0.913349 Pd\n0.722514 0.862454 0.413349 Pd\n0.277486 0.362454 0.086651 Pd\n0.222514 0.637546 0.586651 Pd\n0.913349 0.777486 0.137546 Pd\n0.413349 0.722514 0.862454 Pd\n0.086651 0.277486 0.362454 Pd\n0.586651 0.222514 0.637546 Pd\n0.376825 0.623175 0.123175 Se\n0.623175 0.123175 0.376825 Se\n0.123175 0.376825 0.623175 Se\n0.876825 0.876825 0.876825 Se\n0.623175 0.376825 0.876825 Se\n0.376825 0.876825 0.623175 Se\n0.876825 0.623175 0.376825 Se\n0.123175 0.123175 0.123175 Se\n",
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{
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"structure_string": "Al1 Fe3 O1\n1.0\n4.113634 0.000000 0.000000\n0.000000 4.113634 0.000000\n0.000000 0.000000 4.113634\nAl Fe O\n1 3 1\ndirect\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 O\n",
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{
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{
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"nsites": 20,
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{
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{
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"energy_uncorrected": -21.35738626,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:24.415000Z",
"spacegroup": 221
},
{
"id": "mp-19082",
"created_at": "2022-09-04T14:46:14.469039Z",
"structure_string": "Ti2 Mn2 O6\n1.0\n-2.594568 -4.493831 -0.000031\n5.189049 0.000050 0.000025\n2.594562 1.497981 4.809641\nTi Mn O\n2 2 6\ndirect\n0.853597 0.146402 0.560793 Ti\n0.146393 0.853601 0.439186 Ti\n0.358831 0.641192 0.076456 Mn\n0.641211 0.358791 0.923639 Mn\n0.436597 0.213506 0.267667 O\n0.044581 0.563391 0.267669 O\n0.786492 0.955419 0.267669 O\n0.563394 0.786489 0.732308 O\n0.955396 0.436611 0.732306 O\n0.213507 0.044598 0.732306 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ti",
"Mn",
"O"
],
"chemical_system": "Mn-O-Ti",
"density": 4.465568061069829,
"density_atomic": 0.08916346410986112,
"volume": 112.15356087644469,
"volume_molar": 6.754045303331789,
"formula_full": "Ti2 Mn2 O6",
"formula_reduced": "TiMnO3",
"formula_anonymous": "ABC3",
"energy": -93.34882121,
"energy_per_atom": -9.334882121,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -85.89082121000001,
"band_gap": 2.0049,
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"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.014000Z",
"spacegroup": 148
},
{
"id": "mp-582028",
"created_at": "2022-09-04T14:46:15.370161Z",
"structure_string": "Mn3 Rh1 N1\n1.0\n3.901408 0.000000 0.000000\n0.000000 3.901408 0.000000\n0.000000 0.000000 3.901408\nMn Rh N\n3 1 1\ndirect\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.500000 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Mn",
"Rh",
"N"
],
"chemical_system": "Mn-N-Rh",
"density": 7.877935712963988,
"density_atomic": 0.08419879841565936,
"volume": 59.38327023762011,
"volume_molar": 7.1522882432013395,
"formula_full": "Mn3 Rh1 N1",
"formula_reduced": "Mn3RhN",
"formula_anonymous": "ABC3",
"energy": -44.33152790999999,
"energy_per_atom": -8.866305581999999,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -43.97052791,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 8.8228608,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.584000Z",
"spacegroup": 221
}
]
}