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{
"id": "mp-1045036",
"created_at": "2022-09-04T14:43:03.002050Z",
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{
"id": "mp-1235954",
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{
"id": "mp-675564",
"created_at": "2022-09-04T14:43:03.035778Z",
"structure_string": "La2 Th8 O19\n1.0\n3.980480 0.000000 0.000000\n0.000000 3.980480 0.000000\n0.000000 0.000000 28.238084\nLa Th O\n2 8 19\ndirect\n0.500000 0.000000 0.944066 La\n0.000000 0.500000 0.055934 La\n0.500000 0.000000 0.150797 Th\n0.000000 0.500000 0.249973 Th\n0.500000 0.000000 0.349888 Th\n0.000000 0.500000 0.449992 Th\n0.500000 0.000000 0.550008 Th\n0.000000 0.500000 0.650112 Th\n0.500000 0.000000 0.750027 Th\n0.000000 0.500000 0.849203 Th\n0.500000 0.500000 0.198974 O\n0.000000 0.000000 0.300315 O\n0.500000 0.500000 0.399728 O\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.600272 O\n0.000000 0.000000 0.699685 O\n0.500000 0.500000 0.801026 O\n0.000000 0.000000 0.895092 O\n0.000000 0.000000 0.798422 O\n0.500000 0.500000 0.902467 O\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.104908 O\n0.500000 0.500000 0.097533 O\n0.000000 0.000000 0.201578 O\n0.500000 0.500000 0.299432 O\n0.000000 0.000000 0.399893 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.600107 O\n0.500000 0.500000 0.700568 O\n",
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},
{
"id": "mp-1205534",
"created_at": "2022-09-04T14:43:03.052743Z",
"structure_string": "Ce4 Si4 Sn2\n1.0\n7.254661 0.000000 0.000000\n0.000000 7.254661 0.000000\n0.000000 0.000000 4.387456\nCe Si Sn\n4 4 2\ndirect\n0.678007 0.178007 0.500000 Ce\n0.321993 0.821993 0.500000 Ce\n0.178007 0.321993 0.500000 Ce\n0.821993 0.678007 0.500000 Ce\n0.115481 0.615481 0.000000 Si\n0.884519 0.384519 0.000000 Si\n0.615481 0.884519 0.000000 Si\n0.384519 0.115481 0.000000 Si\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.000000 Sn\n",
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"volume": 230.912275337167,
"volume_molar": 13.905862252922962,
"formula_full": "Ce4 Si4 Sn2",
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{
"id": "mp-10000",
"created_at": "2022-09-04T14:43:03.057723Z",
"structure_string": "Hf4 S2\n1.0\n1.693339 -2.932950 0.000000\n1.693339 2.932950 0.000000\n0.000000 0.000000 11.787358\nHf S\n4 2\ndirect\n0.666667 0.333333 0.899523 Hf\n0.333333 0.666667 0.399523 Hf\n0.666667 0.333333 0.600477 Hf\n0.333333 0.666667 0.100477 Hf\n0.000000 0.000000 0.750000 S\n0.000000 0.000000 0.250000 S\n",
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{
"id": "mp-1222860",
"created_at": "2022-09-04T14:43:03.628491Z",
"structure_string": "Li28 Mn4 B12 O36\n1.0\n8.464316 0.000000 0.000000\n2.943466 8.802305 0.000000\n2.153928 3.075202 10.773993\nLi Mn B O\n28 4 12 36\ndirect\n0.581547 0.836174 0.243316 Li\n0.418453 0.163826 0.756684 Li\n0.651861 0.990239 0.958669 Li\n0.348139 0.009761 0.041331 Li\n0.943716 0.154611 0.486204 Li\n0.056284 0.845389 0.513796 Li\n0.168404 0.578493 0.957679 Li\n0.831596 0.421507 0.042321 Li\n0.796642 0.955358 0.407456 Li\n0.203358 0.044642 0.592544 Li\n0.989942 0.347219 0.614668 Li\n0.010058 0.652781 0.385332 Li\n0.674730 0.345893 0.694370 Li\n0.325270 0.654107 0.305630 Li\n0.494992 0.918785 0.620329 Li\n0.505008 0.081215 0.379671 Li\n0.787306 0.892286 0.650179 Li\n0.212694 0.107714 0.349821 Li\n0.889802 0.835929 0.191890 Li\n0.110198 0.164071 0.808110 Li\n0.962577 0.889311 0.966385 Li\n0.037423 0.110689 0.033615 Li\n0.154865 0.733911 0.726988 Li\n0.845135 0.266089 0.273012 Li\n0.800299 0.239532 0.899319 Li\n0.199701 0.760468 0.100681 Li\n0.830854 0.705340 0.874476 Li\n0.169146 0.294660 0.125524 Li\n0.538701 0.606390 0.843645 Mn\n0.461299 0.393610 0.156355 Mn\n0.703346 0.528992 0.419349 Mn\n0.296654 0.471008 0.580651 Mn\n0.779262 0.660698 0.600894 B\n0.220738 0.339302 0.399106 B\n0.906574 0.025156 0.736882 B\n0.093426 0.974844 0.263118 B\n0.452704 0.303088 0.930904 B\n0.547296 0.696912 0.069096 B\n0.377776 0.781704 0.479588 B\n0.622224 0.218296 0.520412 B\n0.943883 0.575042 0.174407 B\n0.056117 0.424958 0.825593 B\n0.267246 0.899191 0.845636 B\n0.732754 0.100809 0.154364 B\n0.290253 0.742796 0.847988 O\n0.709747 0.257204 0.152012 O\n0.882903 0.746995 0.521737 O\n0.117097 0.253005 0.478263 O\n0.273071 0.703058 0.568177 O\n0.726929 0.296942 0.431823 O\n0.825722 0.926701 0.829107 O\n0.174278 0.073299 0.170893 O\n0.672961 0.725806 0.692533 O\n0.327039 0.274194 0.307467 O\n0.477449 0.707972 0.390671 O\n0.522551 0.292028 0.609329 O\n0.179059 0.952771 0.947466 O\n0.820941 0.047229 0.052534 O\n0.371295 0.933760 0.476268 O\n0.628705 0.066240 0.523732 O\n0.994928 0.967463 0.636199 O\n0.005072 0.032537 0.363801 O\n0.681798 0.993612 0.259076 O\n0.318202 0.006388 0.740924 O\n0.656245 0.621663 0.984081 O\n0.343755 0.378337 0.015919 O\n0.955026 0.426842 0.168502 O\n0.044974 0.573158 0.831498 O\n0.981907 0.319383 0.917985 O\n0.018093 0.680617 0.082015 O\n0.855973 0.631168 0.277221 O\n0.144027 0.368832 0.722779 O\n0.777132 0.516587 0.588624 O\n0.222868 0.483413 0.411376 O\n0.446962 0.161701 0.920538 O\n0.553038 0.838299 0.079462 O\n0.900907 0.174366 0.740810 O\n0.099093 0.825634 0.259190 O\n0.575306 0.373660 0.855951 O\n0.424694 0.626340 0.144049 O\n",
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{
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"structure_string": "Fe6 Bi6 O18\n1.0\n-0.056523 0.000000 -5.611247\n0.000000 -7.944785 0.000000\n-8.478974 3.972393 2.940568\nFe Bi O\n6 6 18\ndirect\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.674882 0.170158 0.833342 Fe\n0.674882 0.663184 0.833342 Fe\n0.325118 0.829842 0.166658 Fe\n0.325118 0.336816 0.166658 Fe\n0.468190 0.248930 0.497861 Bi\n0.531810 0.751070 0.502139 Bi\n0.215326 0.417404 0.834807 Bi\n0.784674 0.582596 0.165193 Bi\n0.204975 0.915051 0.830102 Bi\n0.795025 0.084949 0.169898 Bi\n0.580042 0.384325 0.768650 O\n0.419958 0.615675 0.231350 O\n0.000000 0.287424 0.000000 O\n0.000000 0.712576 0.000000 O\n0.764412 0.049346 0.635969 O\n0.764412 0.586623 0.635969 O\n0.235588 0.950654 0.364031 O\n0.235588 0.413377 0.364031 O\n0.707020 0.941895 0.303328 O\n0.707020 0.361433 0.303328 O\n0.292980 0.058105 0.696672 O\n0.292980 0.638567 0.696672 O\n0.500000 0.320468 0.000000 O\n0.500000 0.679532 0.000000 O\n0.631847 0.943163 0.886326 O\n0.368153 0.056837 0.113674 O\n0.082048 0.268988 0.537976 O\n0.917952 0.731012 0.462024 O\n",
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"formula_full": "Fe6 Bi6 O18",
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{
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{
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{
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"structure_string": "Rb4 Nb2 Ag2 Se8\n1.0\n0.000000 7.183556 12.467706\n3.077765 0.000000 12.467706\n3.077765 7.183556 0.000000\nRb Nb Ag Se\n4 2 2 8\ndirect\n0.559891 0.554826 0.191682 Rb\n0.438677 0.448026 0.806010 Rb\n0.194920 0.191339 0.551300 Rb\n0.796731 0.812623 0.452110 Rb\n0.617169 0.632378 0.633650 Nb\n0.367982 0.379640 0.383164 Nb\n0.118883 0.127643 0.130160 Ag\n0.877736 0.876220 0.873402 Ag\n0.801310 0.559371 0.246933 Se\n0.106803 0.755622 0.434980 Se\n0.436113 0.203293 0.112051 Se\n0.760210 0.105229 0.197816 Se\n0.881037 0.253660 0.573072 Se\n0.249620 0.882826 0.802287 Se\n0.557926 0.808272 0.894934 Se\n0.196049 0.435816 0.758007 Se\n",
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"volume_molar": 20.750205701918148,
"formula_full": "Rb4 Nb2 Ag2 Se8",
"formula_reduced": "Rb2NbAgSe4",
"formula_anonymous": "ABC2D4",
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"updated_at": "2021-11-28T01:36:05.775000Z",
"spacegroup": 9
},
{
"id": "mp-756482",
"created_at": "2022-09-04T14:43:03.035816Z",
"structure_string": "Mn3 Co1 O8\n1.0\n4.924229 -2.915227 0.000000\n4.924229 2.915227 0.000000\n3.198366 0.000000 4.745212\nMn Co O\n3 1 8\ndirect\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Co\n0.263236 0.263236 0.263236 O\n0.705218 0.267432 0.267432 O\n0.267432 0.267432 0.705218 O\n0.267432 0.705218 0.267432 O\n0.732568 0.294782 0.732568 O\n0.732568 0.732568 0.294782 O\n0.294782 0.732568 0.732568 O\n0.736764 0.736764 0.736764 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Mn-O",
"density": 4.28723950349378,
"density_atomic": 0.08808156274122775,
"volume": 136.23736485301072,
"volume_molar": 6.837004899302561,
"formula_full": "Mn3 Co1 O8",
"formula_reduced": "Mn3CoO8",
"formula_anonymous": "AB3C8",
"energy": -92.74632876,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:05.824000Z",
"spacegroup": 166
},
{
"id": "mp-755428",
"created_at": "2022-09-04T14:43:03.075181Z",
"structure_string": "Rb12 Cl4 O4\n1.0\n4.355994 0.000000 0.000000\n0.000000 9.069875 0.000000\n0.000000 0.000000 15.941752\nRb Cl O\n12 4 4\ndirect\n0.250000 0.022155 0.594598 Rb\n0.250000 0.173152 0.999860 Rb\n0.750000 0.210048 0.791270 Rb\n0.250000 0.289952 0.291270 Rb\n0.750000 0.326848 0.499860 Rb\n0.750000 0.477845 0.094598 Rb\n0.250000 0.522155 0.905402 Rb\n0.250000 0.673152 0.500140 Rb\n0.750000 0.710048 0.708730 Rb\n0.250000 0.789952 0.208730 Rb\n0.750000 0.826848 0.000140 Rb\n0.750000 0.977845 0.405402 Rb\n0.750000 0.079199 0.174012 Cl\n0.250000 0.420801 0.674012 Cl\n0.750000 0.579199 0.325988 Cl\n0.250000 0.920801 0.825988 Cl\n0.250000 0.168798 0.438951 O\n0.750000 0.331202 0.938951 O\n0.250000 0.668798 0.061049 O\n0.750000 0.831202 0.561049 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-O-Rb",
"density": 3.246622586125817,
"density_atomic": 0.03175450684216687,
"volume": 629.8318566056885,
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"formula_full": "Rb12 Cl4 O4",
"formula_reduced": "Rb3ClO",
"formula_anonymous": "ABC3",
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"total_magnetization": 0.0026071,
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"updated_at": "2021-11-28T01:36:04.038000Z",
"spacegroup": 62
}
]
}