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{
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"results": [
{
"id": "mp-1204838",
"created_at": "2022-09-04T14:39:19.868974Z",
"structure_string": "Rb8 U4 Cr8 O40\n1.0\n8.370946 0.000000 0.000000\n-0.683983 10.710012 0.000000\n-3.976929 -3.287215 12.917439\nRb U Cr O\n8 4 8 40\ndirect\n0.939905 0.501098 0.667274 Rb\n0.060095 0.498902 0.332726 Rb\n0.372476 0.237026 0.493146 Rb\n0.627524 0.762974 0.506854 Rb\n0.052329 0.307868 0.972155 Rb\n0.947671 0.692132 0.027845 Rb\n0.628109 0.961420 0.855283 Rb\n0.371891 0.038580 0.144717 Rb\n0.172741 0.895925 0.579117 U\n0.827259 0.104075 0.420883 U\n0.391197 0.651531 0.944572 U\n0.608803 0.348469 0.055428 U\n0.118422 0.895953 0.842454 Cr\n0.881578 0.104047 0.157546 Cr\n0.390588 0.618858 0.656402 Cr\n0.609412 0.381142 0.343598 Cr\n0.391466 0.634442 0.170188 Cr\n0.608534 0.365558 0.829812 Cr\n0.123248 0.856881 0.337272 Cr\n0.876752 0.143119 0.662728 Cr\n0.242337 0.788523 0.427130 O\n0.757663 0.211477 0.572870 O\n0.345067 0.751018 0.104870 O\n0.654933 0.248982 0.895130 O\n0.383434 0.769870 0.636298 O\n0.616566 0.230130 0.363702 O\n0.182287 0.558489 0.907849 O\n0.817713 0.441511 0.092151 O\n0.476159 0.538065 0.085961 O\n0.523841 0.461935 0.914039 O\n0.275858 0.837937 0.922501 O\n0.724142 0.162063 0.077499 O\n0.005628 0.763266 0.550362 O\n0.994372 0.236734 0.449638 O\n0.190418 0.937461 0.748626 O\n0.809582 0.062539 0.251374 O\n0.598059 0.747984 0.983674 O\n0.401941 0.252016 0.016326 O\n0.031273 0.955663 0.415836 O\n0.968727 0.044337 0.584164 O\n0.340309 0.026177 0.603910 O\n0.659691 0.973823 0.396090 O\n0.067357 0.021969 0.910495 O\n0.932643 0.978031 0.089505 O\n0.570204 0.575836 0.648062 O\n0.429796 0.424164 0.351938 O\n0.371068 0.623943 0.776656 O\n0.628932 0.376057 0.223344 O\n0.237794 0.517954 0.568648 O\n0.762206 0.482046 0.431352 O\n0.219008 0.557564 0.172965 O\n0.780992 0.442436 0.827035 O\n0.524634 0.688853 0.284132 O\n0.475366 0.311147 0.715868 O\n0.954265 0.786325 0.791040 O\n0.045735 0.213675 0.208960 O\n0.986256 0.748474 0.246406 O\n0.013744 0.251526 0.753594 O\n0.238144 0.941771 0.291509 O\n0.761856 0.058229 0.708491 O\n",
"nsites": 60,
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"elements": [
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"U",
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],
"chemical_system": "Cr-O-Rb-U",
"density": 3.8596811359927243,
"density_atomic": 0.051809611206957554,
"volume": 1158.0862817195307,
"volume_molar": 11.623597667900047,
"formula_full": "Rb8 U4 Cr8 O40",
"formula_reduced": "Rb2UCr2O10",
"formula_anonymous": "AB2C2D10",
"energy": -471.31191886,
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"band_gap": 2.1255,
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"updated_at": "2021-11-28T01:34:38.799000Z",
"spacegroup": 2
},
{
"id": "mp-984240",
"created_at": "2022-09-04T14:39:22.091053Z",
"structure_string": "Cs1 Ca1 O3\n1.0\n4.684888 0.000000 0.000000\n0.000000 4.684888 0.000000\n0.000000 0.000000 4.684888\nCs Ca O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"O"
],
"chemical_system": "Ca-Cs-O",
"density": 3.568680556996517,
"density_atomic": 0.04862642772455239,
"volume": 102.8247443617045,
"volume_molar": 12.384501683144016,
"formula_full": "Cs1 Ca1 O3",
"formula_reduced": "CsCaO3",
"formula_anonymous": "ABC3",
"energy": -25.17298266,
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"energy_uncorrected": -23.11198266,
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"updated_at": "2021-11-28T01:34:34.166000Z",
"spacegroup": 221
},
{
"id": "mp-558675",
"created_at": "2022-09-04T14:39:19.792962Z",
"structure_string": "Sb8 Te12 Mo4 C16 O16 F48\n1.0\n8.585744 0.000000 0.000000\n0.000000 14.866453 0.000000\n0.000000 0.000000 15.603405\nSb Te Mo C O F\n8 12 4 16 16 48\ndirect\n0.750000 0.443568 0.344366 Sb\n0.750000 0.056432 0.844366 Sb\n0.250000 0.943568 0.155634 Sb\n0.750000 0.746677 0.537902 Sb\n0.750000 0.753323 0.037902 Sb\n0.250000 0.556432 0.655634 Sb\n0.250000 0.246677 0.962098 Sb\n0.250000 0.253323 0.462098 Sb\n0.750000 0.445011 0.628657 Te\n0.088676 0.688431 0.284808 Te\n0.411324 0.811569 0.784808 Te\n0.588676 0.311569 0.715192 Te\n0.750000 0.054989 0.128657 Te\n0.411324 0.688431 0.284808 Te\n0.911324 0.311569 0.715192 Te\n0.911324 0.188431 0.215192 Te\n0.088676 0.811569 0.784808 Te\n0.250000 0.945011 0.871343 Te\n0.250000 0.554989 0.371343 Te\n0.588676 0.188431 0.215192 Te\n0.750000 0.445156 0.813144 Mo\n0.250000 0.945156 0.686856 Mo\n0.250000 0.554844 0.186856 Mo\n0.750000 0.054844 0.313144 Mo\n0.546945 0.014025 0.369436 C\n0.453055 0.514025 0.130564 C\n0.250000 0.081172 0.701612 C\n0.250000 0.621754 0.070049 C\n0.750000 0.581172 0.798388 C\n0.750000 0.918828 0.298388 C\n0.046945 0.514025 0.130564 C\n0.250000 0.418828 0.201612 C\n0.546945 0.485975 0.869436 C\n0.953055 0.014025 0.369436 C\n0.453055 0.985975 0.630564 C\n0.046945 0.985975 0.630564 C\n0.750000 0.121754 0.429951 C\n0.250000 0.878246 0.570049 C\n0.953055 0.485975 0.869436 C\n0.750000 0.378246 0.929951 C\n0.435285 0.508765 0.904164 O\n0.250000 0.843326 0.504311 O\n0.750000 0.156674 0.495689 O\n0.935285 0.491235 0.095836 O\n0.935285 0.008765 0.595836 O\n0.564715 0.491235 0.095836 O\n0.750000 0.658516 0.791284 O\n0.250000 0.158516 0.708716 O\n0.750000 0.343326 0.995689 O\n0.435285 0.991235 0.404164 O\n0.064715 0.508765 0.904164 O\n0.750000 0.841484 0.291284 O\n0.064715 0.991235 0.404164 O\n0.564715 0.008765 0.595836 O\n0.250000 0.656674 0.004311 O\n0.250000 0.341484 0.208716 O\n0.593176 0.106144 0.769488 F\n0.591320 0.786721 0.957294 F\n0.250000 0.665297 0.590581 F\n0.908680 0.786721 0.957294 F\n0.406824 0.606144 0.730512 F\n0.093176 0.606144 0.730512 F\n0.250000 0.126144 0.915458 F\n0.750000 0.945977 0.779411 F\n0.911045 0.007262 0.915992 F\n0.408680 0.286721 0.542706 F\n0.088955 0.507262 0.584008 F\n0.250000 0.373856 0.415458 F\n0.750000 0.626144 0.584542 F\n0.250000 0.445977 0.720589 F\n0.911045 0.492738 0.415992 F\n0.250000 0.133368 0.507211 F\n0.091320 0.213279 0.042706 F\n0.588955 0.007262 0.915992 F\n0.408680 0.213279 0.042706 F\n0.406824 0.893856 0.230512 F\n0.093176 0.893856 0.230512 F\n0.906824 0.106144 0.769488 F\n0.750000 0.334703 0.409419 F\n0.091320 0.286721 0.542706 F\n0.250000 0.834703 0.090581 F\n0.250000 0.054023 0.220589 F\n0.592544 0.780145 0.620167 F\n0.906824 0.393856 0.269488 F\n0.908680 0.713279 0.457294 F\n0.250000 0.366632 0.007211 F\n0.907456 0.719855 0.120167 F\n0.750000 0.165297 0.909419 F\n0.907456 0.780145 0.620167 F\n0.407456 0.280145 0.879833 F\n0.088955 0.992738 0.084008 F\n0.092544 0.219855 0.379833 F\n0.593176 0.393856 0.269488 F\n0.592544 0.719855 0.120167 F\n0.750000 0.873856 0.084542 F\n0.750000 0.554023 0.279411 F\n0.411045 0.992738 0.084008 F\n0.750000 0.866632 0.492789 F\n0.588955 0.492738 0.415992 F\n0.407456 0.219855 0.379833 F\n0.750000 0.633368 0.992789 F\n0.411045 0.507262 0.584008 F\n0.092544 0.280145 0.879833 F\n0.591320 0.713279 0.457294 F\n",
"nsites": 104,
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"elements": [
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"Mo",
"C",
"O",
"F"
],
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"density_atomic": 0.05221901324703566,
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"formula_full": "Sb8 Te12 Mo4 C16 O16 F48",
"formula_reduced": "Sb2Te3MoC4(OF3)4",
"formula_anonymous": "AB2C3D4E4F12",
"energy": -621.4327109799999,
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"spacegroup": 62
},
{
"id": "mp-1206380",
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"structure_string": "Pr2 Cu4 Sn5\n1.0\n-2.265524 2.265524 12.300948\n2.265524 -2.265524 12.300948\n2.265524 2.265524 -12.300948\nPr Cu Sn\n2 4 5\ndirect\n0.998381 0.998381 0.000000 Pr\n0.681487 0.681487 0.000000 Pr\n0.591122 0.091122 0.500000 Cu\n0.091122 0.591122 0.500000 Cu\n0.130387 0.130387 0.000000 Cu\n0.227138 0.227138 0.000000 Cu\n0.785090 0.285090 0.500000 Sn\n0.285090 0.785090 0.500000 Sn\n0.901949 0.401949 0.500000 Sn\n0.401949 0.901949 0.500000 Sn\n0.532284 0.532284 0.000000 Sn\n",
"nsites": 11,
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"Cu",
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],
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"density": 7.427084751875616,
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"volume": 252.54333334852666,
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"formula_full": "Pr2 Cu4 Sn5",
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"spacegroup": 107
},
{
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"created_at": "2022-09-04T14:39:19.799163Z",
"structure_string": "Pr2 Cu1 Ru1\n1.0\n0.000000 3.582897 3.582897\n3.582897 0.000000 3.582897\n3.582897 3.582897 0.000000\nPr Cu Ru\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Pr\n0.250000 0.250000 0.250000 Pr\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Ru\n",
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"formula_full": "Pr2 Cu1 Ru1",
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{
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{
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{
"id": "mp-1225661",
"created_at": "2022-09-04T14:39:19.014068Z",
"structure_string": "Dy10 Re4 O24\n1.0\n0.000000 0.000000 5.681654\n-2.311805 7.208505 0.000000\n-10.167154 -7.198459 0.000000\nDy Re O\n10 4 24\ndirect\n0.250000 0.611387 0.436527 Dy\n0.750000 0.388613 0.563473 Dy\n0.250000 0.087963 0.445909 Dy\n0.750000 0.912037 0.554091 Dy\n0.250000 0.889560 0.064317 Dy\n0.750000 0.110440 0.935683 Dy\n0.250000 0.413592 0.053210 Dy\n0.750000 0.586408 0.946790 Dy\n0.250000 0.247087 0.749745 Dy\n0.750000 0.752913 0.250255 Dy\n0.464078 0.747067 0.750681 Re\n0.964078 0.252933 0.249319 Re\n0.535922 0.252933 0.249319 Re\n0.035922 0.747067 0.750681 Re\n0.250000 0.955425 0.753636 O\n0.750000 0.044575 0.246364 O\n0.501937 0.328702 0.903754 O\n0.001937 0.671298 0.096246 O\n0.498063 0.671298 0.096246 O\n0.998063 0.328702 0.903754 O\n0.250000 0.539611 0.748710 O\n0.750000 0.460389 0.251290 O\n0.250000 0.076894 0.250203 O\n0.750000 0.923106 0.749797 O\n0.502945 0.827021 0.915578 O\n0.002945 0.172979 0.084422 O\n0.497055 0.172979 0.084422 O\n0.997055 0.827021 0.915578 O\n0.501793 0.169164 0.595102 O\n0.001793 0.830836 0.404898 O\n0.498207 0.830836 0.404898 O\n0.998207 0.169164 0.595102 O\n0.502484 0.668101 0.585648 O\n0.002484 0.331899 0.414352 O\n0.497516 0.331899 0.414352 O\n0.997516 0.668101 0.585648 O\n0.250000 0.429022 0.249092 O\n0.750000 0.570978 0.750908 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Dy",
"Re",
"O"
],
"chemical_system": "Dy-O-Re",
"density": 8.949472410897632,
"density_atomic": 0.07436993335285687,
"volume": 510.9591778132239,
"volume_molar": 8.097547608960799,
"formula_full": "Dy10 Re4 O24",
"formula_reduced": "Dy5(ReO6)2",
"formula_anonymous": "A2B5C12",
"energy": -342.20476386,
"energy_per_atom": -9.005388522631579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -325.71676386,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9944507,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.866000Z",
"spacegroup": 11
}
]
}