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{
"id": "jvasp-48884",
"created_at": "2022-09-04T14:36:19.566957Z",
"updated_at": "2022-09-04T14:36:19.566985Z",
"structure_string": "Li2 Cr2 C4 O12\n1.0\n0.000000 4.800337 0.162094\n7.784967 0.000000 0.000000\n0.000000 -2.489197 -6.011858\nLi Cr C O\n2 2 4 12\ndirect\n0.515561 0.952258 0.359515 Li\n0.484440 0.452258 0.640486 Li\n0.259034 0.994904 0.759107 Cr\n0.740966 0.494904 0.240894 Cr\n0.526907 0.735698 0.892118 C\n0.473094 0.235698 0.107883 C\n0.040986 0.753427 0.399441 C\n0.959014 0.253427 0.600560 C\n0.748725 0.746409 0.346310 O\n0.251276 0.246409 0.653691 O\n0.192963 0.895189 0.456154 O\n0.165732 0.608882 0.385677 O\n0.336674 0.372862 0.127690 O\n0.657657 0.585847 0.936510 O\n0.240669 0.755669 0.853834 O\n0.759332 0.255669 0.146167 O\n0.807038 0.395189 0.543847 O\n0.663326 0.872862 0.872311 O\n0.342344 0.085846 0.063491 O\n0.834268 0.108881 0.614324 O\n",
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"spacegroup": 4
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{
"id": "jvasp-44461",
"created_at": "2022-09-04T14:36:08.611840Z",
"updated_at": "2022-09-04T14:36:08.611866Z",
"structure_string": "V4 Bi4 O12\n1.0\n0.000000 5.454892 0.012303\n5.660225 0.000000 0.000000\n0.000000 -5.437091 -7.849257\nV Bi O\n4 4 12\ndirect\n0.500000 0.500000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.500000 0.000000 0.000000 V\n0.739438 0.951474 0.749977 Bi\n0.260563 0.451473 0.750024 Bi\n0.739438 0.548527 0.249977 Bi\n0.260562 0.048527 0.250023 Bi\n0.654093 0.797299 0.455590 O\n0.345907 0.297299 0.044411 O\n0.757018 0.297280 0.455557 O\n0.158636 0.025683 0.749999 O\n0.841364 0.974317 0.250002 O\n0.757019 0.202721 0.955557 O\n0.654093 0.702702 0.955590 O\n0.345908 0.202702 0.544411 O\n0.242982 0.797280 0.044444 O\n0.158636 0.474317 0.249998 O\n0.242982 0.702721 0.544444 O\n0.841364 0.525684 0.750002 O\n",
"nsites": 20,
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"elements": [
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],
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"volume": 241.97437357549188,
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"formula_full": "V4 Bi4 O12",
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"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-48316",
"created_at": "2022-09-04T14:36:13.477613Z",
"updated_at": "2022-09-04T14:36:13.477628Z",
"structure_string": "Li5 Mn3 Fe2 O10\n1.0\n4.912966 0.002430 -0.035763\n-0.804006 4.805929 0.025770\n-2.366585 -2.094056 6.920393\nLi Mn Fe O\n5 3 2 10\ndirect\n0.089251 0.784177 0.585505 Li\n0.710419 0.610804 0.221491 Li\n0.499999 0.500000 0.500000 Li\n0.289580 0.389195 0.778509 Li\n0.910748 0.215822 0.414495 Li\n0.500001 0.000000 0.000000 Mn\n0.114023 0.301977 0.109036 Mn\n0.885976 0.698022 0.890964 Mn\n0.696139 0.099994 0.694241 Fe\n0.303860 0.900005 0.305759 Fe\n0.713126 0.336259 0.947859 O\n0.904890 0.950496 0.140014 O\n0.286873 0.663740 0.052141 O\n0.681013 0.868991 0.454445 O\n0.510004 0.762097 0.758189 O\n0.106176 0.550952 0.335296 O\n0.893823 0.449047 0.664704 O\n0.489995 0.237902 0.241811 O\n0.318986 0.131008 0.545555 O\n0.095109 0.049503 0.859986 O\n",
"nsites": 20,
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"elements": [
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"O"
],
"chemical_system": "Fe-Li-Mn-O",
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"density_atomic": 0.12254041623672049,
"volume": 163.21145801695747,
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"formula_full": "Li5 Mn3 Fe2 O10",
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"formula_anonymous": "A2B3C5D10",
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"spacegroup": 2
},
{
"id": "jvasp-48916",
"created_at": "2022-09-04T14:36:13.546311Z",
"updated_at": "2022-09-04T14:36:13.546335Z",
"structure_string": "Li4 Mn4 O4 F8\n1.0\n4.880878 0.000000 0.000000\n0.000000 5.159528 0.000000\n0.000000 0.000000 8.424193\nLi Mn O F\n4 4 4 8\ndirect\n0.000000 0.000000 0.786097 Li\n0.000000 0.500000 0.180150 Li\n0.500000 0.500000 0.286097 Li\n0.500000 0.000000 0.680150 Li\n0.000000 0.000000 0.428501 Mn\n0.000000 0.500000 0.593942 Mn\n0.500000 0.500000 0.928501 Mn\n0.500000 0.000000 0.093942 Mn\n0.183021 0.817149 0.586129 O\n0.316979 0.317148 0.086129 O\n0.683021 0.682852 0.086129 O\n0.816979 0.182852 0.586129 O\n0.764294 0.650278 0.413913 F\n0.772727 0.167806 0.255612 F\n0.727273 0.667806 0.755612 F\n0.735707 0.150278 0.913912 F\n0.264294 0.849723 0.913912 F\n0.272727 0.332194 0.755612 F\n0.227273 0.832194 0.255612 F\n0.235707 0.349723 0.413913 F\n",
"nsites": 20,
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],
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"density": 3.627968804563651,
"density_atomic": 0.09427439663583541,
"volume": 212.1466772919938,
"volume_molar": 6.387885762093412,
"formula_full": "Li4 Mn4 O4 F8",
"formula_reduced": "LiMnOF2",
"formula_anonymous": "ABCD2",
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"spacegroup": 34
},
{
"id": "jvasp-48341",
"created_at": "2022-09-04T14:36:10.675071Z",
"updated_at": "2022-09-04T14:36:10.675097Z",
"structure_string": "Na4 V4 O12\n1.0\n5.352165 4.717015 0.064950\n-5.352165 4.717015 -0.064950\n-2.047241 0.000000 5.566212\nNa V O\n4 4 12\ndirect\n0.576720 0.595310 0.742494 Na\n0.204097 0.222705 0.742504 Na\n0.404691 0.423280 0.242494 Na\n0.777296 0.795904 0.242505 Na\n0.107603 0.711294 0.726694 V\n0.288707 0.892398 0.226694 V\n0.692692 0.126202 0.758308 V\n0.873799 0.307308 0.258309 V\n0.385218 0.118232 0.164393 O\n0.719409 0.484016 0.157308 O\n0.881769 0.614783 0.664393 O\n0.515984 0.280592 0.657308 O\n0.465406 0.737992 0.327684 O\n0.142857 0.867626 0.445425 O\n0.262009 0.534595 0.827683 O\n0.596187 0.900365 0.820606 O\n0.838544 0.150992 0.539582 O\n0.132375 0.857144 0.945425 O\n0.099636 0.403814 0.320607 O\n0.849009 0.161457 0.039582 O\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.07084503508163752,
"volume": 282.30630384970823,
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"formula_full": "Na4 V4 O12",
"formula_reduced": "NaVO3",
"formula_anonymous": "ABC3",
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"spacegroup": 15
},
{
"id": "jvasp-99163",
"created_at": "2022-09-04T14:36:31.634889Z",
"updated_at": "2022-09-04T14:36:31.634928Z",
"structure_string": "Li12 Br6 N2\n1.0\n6.180680 0.000000 -0.033418\n0.000000 6.281096 0.000000\n-0.020883 0.000000 8.975145\nLi Br N\n12 6 2\ndirect\n0.398977 0.430292 0.695829 Li\n0.337170 0.264225 0.422454 Li\n0.837170 0.235775 0.922454 Li\n0.601024 0.569709 0.304171 Li\n0.662831 0.735775 0.577546 Li\n0.101024 0.930292 0.804172 Li\n0.898976 0.069709 0.195828 Li\n0.750484 0.330121 0.535649 Li\n0.249517 0.669879 0.464351 Li\n0.250483 0.169879 0.035649 Li\n0.749517 0.830121 0.964351 Li\n0.162831 0.764226 0.077546 Li\n0.007113 0.480590 0.256667 Br\n0.992888 0.519410 0.743333 Br\n0.507113 0.019410 0.756667 Br\n0.492887 0.980591 0.243333 Br\n0.500000 0.500000 -0.000000 Br\n0.000000 0.000000 0.500000 Br\n0.500000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
"nsites": 20,
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"elements": [
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"Br",
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],
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"density": 2.8153343756028373,
"density_atomic": 0.05740137498558918,
"volume": 348.4237094498359,
"volume_molar": 10.49128311214127,
"formula_full": "Li12 Br6 N2",
"formula_reduced": "Li6Br3N",
"formula_anonymous": "AB3C6",
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"spacegroup": 14
},
{
"id": "jvasp-58164",
"created_at": "2022-09-04T14:36:32.170892Z",
"updated_at": "2022-09-04T14:36:32.170915Z",
"structure_string": "Mg4 Ti2 Ir2 O12\n1.0\n0.000000 5.142560 0.011432\n5.312342 0.000000 0.000000\n0.000000 -5.113236 -7.516085\nMg Ti Ir O\n4 2 2 12\ndirect\n0.247860 0.945291 0.253351 Mg\n0.752140 0.445291 0.246650 Mg\n0.247860 0.554708 0.753351 Mg\n0.752140 0.054709 0.746650 Mg\n0.000000 0.500000 0.000000 Ti\n-0.000000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ir\n0.500000 0.000000 0.000000 Ir\n0.102656 0.812627 0.928353 O\n0.256863 0.321511 0.937153 O\n0.897344 0.312627 0.571648 O\n0.622471 0.069586 0.252337 O\n0.377529 0.930413 0.747664 O\n0.897344 0.187373 0.071648 O\n0.743137 0.678489 0.062848 O\n0.256863 0.178489 0.437152 O\n0.743137 0.821511 0.562849 O\n0.622471 0.430413 0.752337 O\n0.102657 0.687372 0.428353 O\n0.377529 0.569586 0.247664 O\n",
"nsites": 20,
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],
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"volume": 205.02167741463694,
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"formula_full": "Mg4 Ti2 Ir2 O12",
"formula_reduced": "Mg2TiIrO6",
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"spacegroup": 14
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{
"id": "jvasp-50816",
"created_at": "2022-09-04T14:36:13.593376Z",
"updated_at": "2022-09-04T14:36:13.593406Z",
"structure_string": "Nb4 O4 F12\n1.0\n8.463373 0.000000 0.000000\n0.000000 8.463373 -0.000000\n0.000000 -0.000000 3.923874\nNb O F\n4 4 12\ndirect\n0.645686 0.145686 0.793997 Nb\n0.145686 0.354314 0.206002 Nb\n0.854314 0.645686 0.206002 Nb\n0.354314 0.854314 0.793997 Nb\n0.629031 0.129031 0.256923 O\n0.129031 0.370969 0.743076 O\n0.870969 0.629031 0.743076 O\n0.370969 0.870969 0.256923 O\n0.877582 0.865775 0.249113 F\n0.377582 0.634224 0.750886 F\n0.634224 0.622418 0.249113 F\n0.103080 0.603080 0.247156 F\n0.896920 0.396920 0.247156 F\n0.865775 0.122418 0.750886 F\n0.622418 0.365775 0.750886 F\n0.122418 0.134224 0.249113 F\n0.134224 0.877582 0.750886 F\n0.396920 0.103080 0.752843 F\n0.365775 0.377582 0.249113 F\n0.603080 0.896920 0.752843 F\n",
"nsites": 20,
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"spacegroup": 113
},
{
"id": "jvasp-14198",
"created_at": "2022-09-04T14:36:32.053009Z",
"updated_at": "2022-09-04T14:36:32.053025Z",
"structure_string": "U4 Pd4 Se12\n1.0\n6.399716 0.000000 0.000000\n0.000000 7.825070 0.000000\n0.000000 0.000000 8.841932\nU Pd Se\n4 4 12\ndirect\n0.934763 0.362128 0.250000 U\n0.434763 0.137872 0.750000 U\n0.565238 0.862128 0.250000 U\n0.065237 0.637872 0.750000 U\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.500000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.661923 0.158971 0.441749 Se\n0.161923 0.341029 0.558251 Se\n0.821373 0.936938 0.750000 Se\n0.321373 0.563062 0.250000 Se\n0.678628 0.436938 0.750000 Se\n0.161923 0.341029 0.941748 Se\n0.338078 0.841029 0.558251 Se\n0.661923 0.158971 0.058251 Se\n0.838078 0.658971 0.058251 Se\n0.338078 0.841029 0.941748 Se\n0.178627 0.063062 0.250000 Se\n0.838078 0.658971 0.441749 Se\n",
"nsites": 20,
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],
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"spacegroup": 62
},
{
"id": "jvasp-47059",
"created_at": "2022-09-04T14:36:22.417905Z",
"updated_at": "2022-09-04T14:36:22.417936Z",
"structure_string": "Zn4 Co4 O12\n1.0\n6.405128 -0.073662 0.118113\n-0.534393 6.383222 -0.118113\n-0.633042 0.589014 4.969601\nZn Co O\n4 4 12\ndirect\n0.219376 0.587717 0.696237 Zn\n0.412283 0.780624 0.196237 Zn\n0.587718 0.219375 0.803763 Zn\n0.780625 0.412283 0.303763 Zn\n0.085863 0.085862 0.750000 Co\n0.254562 0.254562 0.250000 Co\n0.745439 0.745438 0.750000 Co\n0.914138 0.914137 0.250000 Co\n0.814983 0.018916 0.888603 O\n0.731900 0.478897 0.655567 O\n0.521103 0.268101 0.155567 O\n0.665892 0.873528 0.407208 O\n0.334109 0.126472 0.592791 O\n0.126472 0.334108 0.907208 O\n0.268101 0.521103 0.344433 O\n0.185018 0.981084 0.111397 O\n0.873529 0.665892 0.092791 O\n0.018916 0.814982 0.611397 O\n0.478898 0.731899 0.844433 O\n0.981085 0.185018 0.388603 O\n",
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"formula_full": "Zn4 Co4 O12",
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"spacegroup": 15
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{
"id": "jvasp-51763",
"created_at": "2022-09-04T14:37:00.061632Z",
"updated_at": "2022-09-04T14:37:00.061666Z",
"structure_string": "Ca4 H8 O8\n1.0\n0.000000 5.413346 0.032901\n6.087819 0.000000 0.000000\n0.000000 -1.456287 -5.803589\nCa H O\n4 8 8\ndirect\n0.313575 0.571628 0.686080 Ca\n0.686425 0.071628 0.813920 Ca\n0.686425 0.428372 0.313920 Ca\n0.313576 0.928372 0.186080 Ca\n0.220061 0.219282 0.421820 H\n0.779940 0.719282 0.078181 H\n0.220060 0.280718 0.921820 H\n0.779940 0.780718 0.578181 H\n0.865562 -0.004073 0.303537 H\n0.865562 0.504073 0.803537 H\n0.134438 0.004073 0.696463 H\n0.134438 0.495927 0.196463 H\n0.595643 0.738176 0.003586 O\n0.073811 0.880492 0.773501 O\n0.926189 0.380492 0.726499 O\n0.926190 0.119508 0.226499 O\n0.073811 0.619508 0.273501 O\n0.404358 0.261824 0.996414 O\n0.595643 0.761824 0.503586 O\n0.404358 0.238176 0.496414 O\n",
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},
{
"id": "jvasp-96631",
"created_at": "2022-09-04T14:36:14.133662Z",
"updated_at": "2022-09-04T14:36:14.133681Z",
"structure_string": "Er8 S8 O4\n1.0\n6.705479 0.000000 -1.140010\n0.000000 6.819105 0.000000\n-0.003320 0.000000 8.183673\nEr S O\n8 8 4\ndirect\n0.177187 0.355012 0.424205 Er\n0.822813 0.644989 0.575794 Er\n0.677188 0.144988 0.424205 Er\n0.250868 0.446011 0.862037 Er\n0.249132 0.946011 0.137963 Er\n0.749132 0.553990 0.137963 Er\n0.750868 0.053990 0.862037 Er\n0.322813 0.855012 0.575794 Er\n0.420984 0.631745 0.318221 S\n0.079016 0.131745 0.681779 S\n0.579016 0.368255 0.681779 S\n0.969530 0.722088 0.923960 S\n0.530470 0.222088 0.076040 S\n0.030470 0.277912 0.076040 S\n0.469530 0.777913 0.923960 S\n0.920984 0.868256 0.318221 S\n0.650005 0.913016 0.616714 O\n0.849996 0.413015 0.383285 O\n0.349996 0.086985 0.383285 O\n0.150004 0.586985 0.616714 O\n",
"nsites": 20,
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],
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"formula_full": "Er8 S8 O4",
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"spacegroup": 14
}
]
}