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{
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},
{
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{
"id": "mp-571472",
"created_at": "2022-09-04T14:41:12.726495Z",
"structure_string": "Ce6 Cu2 Si2 Se14\n1.0\n5.331037 -9.233627 0.000000\n5.331037 9.233627 0.000000\n0.000000 0.000000 6.110237\nCe Cu Si Se\n6 2 2 14\ndirect\n0.228754 0.873572 0.729627 Ce\n0.126428 0.355182 0.729627 Ce\n0.771246 0.126428 0.229627 Ce\n0.355182 0.228754 0.229627 Ce\n0.873572 0.644818 0.229627 Ce\n0.644818 0.771246 0.729627 Ce\n0.000000 0.000000 0.691503 Cu\n0.000000 0.000000 0.191503 Cu\n0.666667 0.333333 0.820000 Si\n0.333333 0.666667 0.320000 Si\n0.894811 0.416377 0.966471 Se\n0.105189 0.583623 0.466471 Se\n0.583623 0.478434 0.966471 Se\n0.836023 0.090159 0.715218 Se\n0.909841 0.745864 0.715218 Se\n0.666667 0.333333 0.447347 Se\n0.254136 0.163977 0.715218 Se\n0.163977 0.909841 0.215218 Se\n0.521566 0.105189 0.966471 Se\n0.090159 0.254136 0.215218 Se\n0.745864 0.836023 0.215218 Se\n0.333333 0.666667 0.947347 Se\n0.416377 0.521566 0.466471 Se\n0.478434 0.894811 0.466471 Se\n",
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{
"id": "mp-1227082",
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{
"id": "mp-1208303",
"created_at": "2022-09-04T14:41:12.731038Z",
"structure_string": "Tb3 Cd3 Pd3\n1.0\n3.832804 -6.638611 0.000000\n3.832804 6.638611 0.000000\n0.000000 0.000000 3.922176\nTb Cd Pd\n3 3 3\ndirect\n0.593181 0.000000 0.000000 Tb\n0.000000 0.593181 0.000000 Tb\n0.406819 0.406819 0.000000 Tb\n0.257534 0.000000 0.500000 Cd\n0.000000 0.257534 0.500000 Cd\n0.742466 0.742466 0.500000 Cd\n0.333333 0.666667 0.500000 Pd\n0.666667 0.333333 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n",
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"formula_full": "Tb3 Cd3 Pd3",
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{
"id": "mp-756253",
"created_at": "2022-09-04T14:41:12.812165Z",
"structure_string": "Cr6 O8\n1.0\n2.821652 -2.974349 -4.171137\n0.505035 6.118325 -0.005992\n2.810505 -2.984840 4.171106\nCr O\n6 8\ndirect\n0.500006 0.500063 0.000037 Cr\n0.500013 0.000067 0.000062 Cr\n0.999885 0.499933 0.499995 Cr\n0.000139 0.000021 0.000093 Cr\n0.499802 0.500127 0.499972 Cr\n0.500129 0.999849 0.499716 Cr\n0.288215 0.053520 0.267222 O\n0.286254 0.553485 0.765370 O\n0.713722 0.446499 0.234754 O\n0.711842 0.946541 0.732766 O\n0.764330 0.047998 0.269283 O\n0.721188 0.451940 0.716251 O\n0.278779 0.548067 0.283728 O\n0.235695 0.951890 0.730750 O\n",
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{
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"structure_string": "Pb8 W8 O32\n1.0\n7.180633 0.000000 0.000000\n0.000000 7.495824 0.000000\n0.000000 7.417180 12.852838\nPb W O\n8 8 32\ndirect\n0.796834 0.984856 0.346013 Pb\n0.703166 0.984856 0.846013 Pb\n0.203166 0.015144 0.653987 Pb\n0.296834 0.015144 0.153987 Pb\n0.539277 0.519534 0.354399 Pb\n0.960723 0.519534 0.854399 Pb\n0.460723 0.480466 0.645601 Pb\n0.039277 0.480466 0.145601 Pb\n0.332694 0.997578 0.418750 W\n0.167306 0.997578 0.918750 W\n0.667306 0.002422 0.581250 W\n0.832694 0.002422 0.081250 W\n0.042195 0.433783 0.413250 W\n0.457805 0.433783 0.913250 W\n0.957805 0.566217 0.586750 W\n0.542195 0.566217 0.086750 W\n0.484092 0.821458 0.396492 O\n0.015908 0.821458 0.896492 O\n0.515908 0.178542 0.603508 O\n0.984092 0.178542 0.103508 O\n0.915717 0.409899 0.312575 O\n0.584283 0.409899 0.812575 O\n0.084283 0.590101 0.687425 O\n0.415717 0.590101 0.187425 O\n0.858127 0.587185 0.444284 O\n0.641873 0.587185 0.944284 O\n0.141873 0.412815 0.555716 O\n0.358127 0.412815 0.055716 O\n0.247993 0.152226 0.284447 O\n0.252007 0.152226 0.784447 O\n0.752007 0.847774 0.715553 O\n0.747993 0.847774 0.215553 O\n0.229903 0.222781 0.448935 O\n0.270097 0.222781 0.948935 O\n0.770097 0.777219 0.551065 O\n0.729903 0.777219 0.051065 O\n0.191316 0.647616 0.330487 O\n0.308684 0.647616 0.830487 O\n0.808684 0.352384 0.669513 O\n0.691316 0.352384 0.169513 O\n0.121708 0.832625 0.476349 O\n0.378292 0.832625 0.976349 O\n0.878292 0.167375 0.523651 O\n0.621708 0.167375 0.023651 O\n0.576717 0.139409 0.418582 O\n0.923283 0.139409 0.918582 O\n0.423283 0.860591 0.581418 O\n0.076717 0.860591 0.081418 O\n",
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"created_at": "2022-09-04T14:41:12.656388Z",
"structure_string": "Ba2 Ce2 O6\n1.0\n5.403682 -3.157357 0.000000\n5.403682 3.157357 0.000000\n3.558846 0.000000 5.148135\nBa Ce O\n2 2 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Ce\n0.818217 0.250000 0.681783 O\n0.681783 0.818217 0.250000 O\n0.250000 0.681783 0.818217 O\n0.181783 0.750000 0.318217 O\n0.750000 0.318217 0.181783 O\n0.318217 0.181783 0.750000 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ba",
"Ce",
"O"
],
"chemical_system": "Ba-Ce-O",
"density": 6.152593604836834,
"density_atomic": 0.056925467242942104,
"volume": 175.6682989938892,
"volume_molar": 10.578992236109672,
"formula_full": "Ba2 Ce2 O6",
"formula_reduced": "BaCeO3",
"formula_anonymous": "ABC3",
"energy": -81.2700298,
"energy_per_atom": -8.12700298,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.1480298,
"band_gap": 2.2108000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.57e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:13.490000Z",
"spacegroup": 167
},
{
"id": "mp-569174",
"created_at": "2022-09-04T14:41:12.663606Z",
"structure_string": "Li16 Mg8 Si8\n1.0\n0.000000 6.353931 6.353931\n6.353931 0.000000 6.353931\n6.353931 6.353931 0.000000\nLi Mg Si\n16 8 8\ndirect\n0.874377 0.874377 0.874377 Li\n0.376870 0.874377 0.874377 Li\n0.250000 0.250000 0.250000 Li\n0.874377 0.874377 0.376870 Li\n0.623130 0.125623 0.125623 Li\n0.219035 0.219035 0.780965 Li\n0.125623 0.125623 0.125623 Li\n0.219035 0.780965 0.780965 Li\n0.780965 0.219035 0.219035 Li\n0.125623 0.125623 0.623130 Li\n0.780965 0.219035 0.780965 Li\n0.219035 0.780965 0.219035 Li\n0.750000 0.750000 0.750000 Li\n0.780965 0.780965 0.219035 Li\n0.125623 0.623130 0.125623 Li\n0.874377 0.376870 0.874377 Li\n0.374266 0.374266 0.374266 Mg\n0.625734 0.122797 0.625734 Mg\n0.625734 0.625734 0.122797 Mg\n0.625734 0.625734 0.625734 Mg\n0.374266 0.374266 0.877203 Mg\n0.877203 0.374266 0.374266 Mg\n0.374266 0.877203 0.374266 Mg\n0.122797 0.625734 0.625734 Mg\n0.500000 0.500000 0.000000 Si\n0.000000 0.500000 0.500000 Si\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.000000 0.500000 0.000000 Si\n0.500000 0.000000 0.500000 Si\n0.500000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Mg",
"Si"
],
"chemical_system": "Li-Mg-Si",
"density": 1.7159908177251926,
"density_atomic": 0.06237240635726615,
"volume": 513.0473853566838,
"volume_molar": 9.655136159899728,
"formula_full": "Li16 Mg8 Si8",
"formula_reduced": "Li2MgSi",
"formula_anonymous": "ABC2",
"energy": -93.25159202,
"energy_per_atom": -2.914112250625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.81959202,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001492,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.139000Z",
"spacegroup": 225
}
]
}