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{
"id": "jvasp-29364",
"created_at": "2022-09-04T14:37:59.019245Z",
"updated_at": "2022-09-04T14:37:59.019282Z",
"structure_string": "Mn2 O4\n1.0\n3.779019 0.000000 0.000000\n0.000000 5.860191 0.000000\n-0.000000 0.000000 2.847335\nMn O\n2 4\ndirect\n0.250000 0.664821 0.250000 Mn\n0.750000 0.335179 0.749999 Mn\n0.250000 0.415950 0.749999 O\n0.250000 0.852567 0.749999 O\n0.750000 0.147433 0.250000 O\n0.750000 0.584050 0.250000 O\n",
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{
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"structure_string": "Tb2 H2 O4\n1.0\n4.486134 0.000000 0.000000\n0.000000 3.624587 -0.627680\n0.000000 0.958351 5.532251\nTb H O\n2 2 4\ndirect\n0.250000 0.250001 0.186950 Tb\n0.749999 0.749999 0.813050 Tb\n0.250000 0.750001 0.600519 H\n0.749999 0.249999 0.399481 H\n0.250000 0.750007 0.920898 O\n0.749999 0.249994 0.079101 O\n0.250000 0.749993 0.424343 O\n0.749999 0.250007 0.575657 O\n",
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{
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"structure_string": "V8 O20\n1.0\n11.735801 0.000000 0.000000\n0.000000 8.581358 0.000000\n0.000000 -0.000000 3.563978\nV O\n8 20\ndirect\n0.852165 0.944629 0.600048 V\n0.647835 0.555371 0.099956 V\n0.647835 0.055371 0.100048 V\n0.352165 0.555371 0.099956 V\n0.352165 0.055371 0.100048 V\n0.147835 0.944629 0.600048 V\n0.147835 0.444629 0.599957 V\n0.852166 0.444629 0.599957 V\n0.681808 0.502062 0.599955 O\n0.853913 0.256939 0.599969 O\n0.818192 0.497939 0.099955 O\n0.818193 0.997940 0.100048 O\n0.681807 0.002060 0.600048 O\n0.853913 0.756937 0.600032 O\n0.000000 0.996280 0.600066 O\n0.500000 0.003720 0.100066 O\n0.500000 0.503717 0.099932 O\n0.353913 0.243064 0.100031 O\n0.353913 0.743061 0.099969 O\n0.318192 0.502062 0.599955 O\n0.318193 0.002060 0.600048 O\n0.181808 0.497939 0.099955 O\n0.181807 0.997940 0.100048 O\n0.146087 0.756937 0.600032 O\n0.146088 0.256939 0.599969 O\n0.000000 0.496283 0.599932 O\n0.646087 0.243064 0.100031 O\n0.646088 0.743061 0.099969 O\n",
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"formula_full": "V8 O20",
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{
"id": "jvasp-30183",
"created_at": "2022-09-04T14:38:01.614562Z",
"updated_at": "2022-09-04T14:38:01.614589Z",
"structure_string": "Tm2 Cl2 O2\n1.0\n4.115130 0.000000 0.000000\n0.000000 8.246727 0.000000\n0.000000 0.000000 3.699483\nTm Cl O\n2 2 2\ndirect\n0.000000 0.125419 0.500000 Tm\n0.500000 0.874581 0.000000 Tm\n0.000000 0.352616 0.000000 Cl\n0.500000 0.647385 0.500000 Cl\n0.000000 0.967101 0.000000 O\n0.500000 0.032899 0.500000 O\n",
"nsites": 6,
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"elements": [
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"volume": 125.54696351933468,
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"formula_full": "Tm2 Cl2 O2",
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{
"id": "jvasp-13787",
"created_at": "2022-09-04T14:38:02.093235Z",
"updated_at": "2022-09-04T14:38:02.093259Z",
"structure_string": "Al2 Cl2 O2\n1.0\n3.172071 0.000000 0.000000\n0.000000 3.640084 0.000000\n0.000000 0.000000 7.808628\nAl Cl O\n2 2 2\ndirect\n0.500000 0.000000 0.107098 Al\n0.000000 0.499999 0.892902 Al\n0.000000 0.000000 0.322123 Cl\n0.500000 0.499999 0.677878 Cl\n0.500000 0.499999 0.049663 O\n0.000000 0.000000 0.950337 O\n",
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"volume": 90.16314227994431,
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{
"id": "jvasp-109214",
"created_at": "2022-09-04T14:38:02.331640Z",
"updated_at": "2022-09-04T14:38:02.331660Z",
"structure_string": "V2 Br2 O2\n1.0\n3.423640 -0.000000 0.000000\n0.000000 3.806728 0.000000\n-0.000000 -0.000000 8.291442\nV Br O\n2 2 2\ndirect\n0.749999 0.749999 0.895940 V\n0.249999 0.250000 0.104059 V\n0.249999 0.749999 0.673083 Br\n0.749999 0.250000 0.326917 Br\n0.749999 0.250000 0.953978 O\n0.249999 0.749999 0.046022 O\n",
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"volume": 108.06125460496918,
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},
{
"id": "jvasp-45767",
"created_at": "2022-09-04T14:38:04.014476Z",
"updated_at": "2022-09-04T14:38:04.014502Z",
"structure_string": "Li2 Mn2 F10\n1.0\n0.000000 3.767579 -0.006091\n6.877108 0.000000 0.000000\n0.000000 -0.010969 -6.726496\nLi Mn F\n2 2 10\ndirect\n0.018417 0.500000 0.248502 Li\n0.981585 0.000000 0.748522 Li\n0.256762 0.000000 0.248526 Mn\n0.743232 0.500000 0.748500 Mn\n0.258701 0.000000 0.980556 F\n0.258719 0.000000 0.516494 F\n0.241416 0.500000 0.748518 F\n0.259185 0.261891 0.248530 F\n0.259185 0.738109 0.248530 F\n0.740829 0.761888 0.748499 F\n0.740829 0.238112 0.748499 F\n0.758587 0.000000 0.248542 F\n0.741288 0.500000 0.016470 F\n0.741264 0.500000 0.480539 F\n",
"nsites": 14,
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"elements": [
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"density": 2.989259936986678,
"density_atomic": 0.0803285245867526,
"volume": 174.28429156420498,
"volume_molar": 7.496889543260878,
"formula_full": "Li2 Mn2 F10",
"formula_reduced": "LiMnF5",
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{
"id": "jvasp-5437",
"created_at": "2022-09-04T14:38:04.775965Z",
"updated_at": "2022-09-04T14:38:04.775986Z",
"structure_string": "C2 Br2 N2\n1.0\n3.928757 0.000000 0.000000\n0.000000 5.761869 0.000000\n0.000000 0.000000 5.707588\nC Br N\n2 2 2\ndirect\n0.500000 0.453341 0.500000 C\n0.000000 0.546659 0.000000 C\n0.500000 0.143230 0.500000 Br\n0.000000 0.856770 0.000000 Br\n0.000000 0.344089 0.000000 N\n0.500000 0.655911 0.500000 N\n",
"nsites": 6,
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"density": 2.7226489063278017,
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"volume": 129.20257347921805,
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"formula_full": "C2 Br2 N2",
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},
{
"id": "jvasp-33840",
"created_at": "2022-09-04T14:38:04.997361Z",
"updated_at": "2022-09-04T14:38:04.997379Z",
"structure_string": "Tc4 Br12\n1.0\n11.283954 0.000000 0.000000\n0.000000 5.923411 0.000000\n0.000000 -0.000000 6.531657\nTc Br\n4 12\ndirect\n0.250000 0.030185 0.238939 Tc\n0.250000 0.469815 0.238939 Tc\n0.750000 0.530185 0.761062 Tc\n0.750000 0.969815 0.761062 Tc\n0.750000 0.749999 0.093687 Br\n0.099499 0.749999 0.088807 Br\n0.400500 0.749999 0.088807 Br\n0.082531 0.249999 0.403708 Br\n0.417469 0.249999 0.403708 Br\n0.750000 0.249999 0.460252 Br\n0.250000 0.749999 0.539748 Br\n0.582531 0.749999 0.596291 Br\n0.917468 0.749999 0.596291 Br\n0.599499 0.249999 0.911195 Br\n0.900500 0.249999 0.911195 Br\n0.250000 0.249999 0.906314 Br\n",
"nsites": 16,
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{
"id": "jvasp-37092",
"created_at": "2022-09-04T14:38:05.025199Z",
"updated_at": "2022-09-04T14:38:05.025224Z",
"structure_string": "Si2 Ni2\n1.0\n3.092850 0.000000 0.000000\n0.000000 3.275932 0.000000\n0.000000 0.000000 4.714908\nSi Ni\n2 2\ndirect\n0.000000 0.000000 0.840148 Si\n0.500000 0.500000 0.159853 Si\n0.000000 0.000000 0.340509 Ni\n0.500000 0.500000 0.659491 Ni\n",
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{
"id": "jvasp-32431",
"created_at": "2022-09-04T14:38:05.591333Z",
"updated_at": "2022-09-04T14:38:05.591361Z",
"structure_string": "H26 C8 N2 F4\n1.0\n5.250422 0.000000 0.000000\n0.000000 6.403100 0.000000\n0.000000 0.000000 8.578212\nH C N F\n26 8 2 4\ndirect\n0.987897 0.750000 0.005255 H\n0.742673 0.891487 0.392184 H\n0.633642 0.250000 0.250000 H\n0.742673 0.891487 0.107816 H\n0.257327 0.108513 0.607816 H\n0.742673 0.608513 0.392184 H\n0.257327 0.391487 0.892184 H\n0.742673 0.608513 0.107816 H\n0.987897 0.750000 0.494745 H\n0.691261 0.439540 0.644725 H\n0.065381 0.078079 0.250000 H\n0.012102 0.250000 0.994745 H\n0.308739 0.939540 0.355275 H\n0.308739 0.939540 0.144725 H\n0.366358 0.750000 0.750000 H\n0.691261 0.060460 0.855275 H\n0.691261 0.060460 0.644725 H\n0.934619 0.921921 0.750000 H\n0.012102 0.250000 0.505254 H\n0.691261 0.439540 0.855275 H\n0.065381 0.421921 0.250000 H\n0.308739 0.560460 0.355275 H\n0.934619 0.578079 0.750000 H\n0.257327 0.391487 0.607816 H\n0.257327 0.108513 0.892184 H\n0.308739 0.560460 0.144725 H\n0.139526 0.250000 0.606612 C\n0.809465 0.441071 0.750000 C\n0.860474 0.750000 0.393388 C\n0.809465 0.058929 0.750000 C\n0.860474 0.750000 0.106612 C\n0.190535 0.941071 0.250000 C\n0.139526 0.250000 0.893388 C\n0.190535 0.558929 0.250000 C\n0.974984 0.250000 0.750000 N\n0.025016 0.750000 0.250000 N\n0.362704 0.750000 0.884539 F\n0.362704 0.750000 0.615461 F\n0.637295 0.250000 0.115461 F\n0.637295 0.250000 0.384539 F\n",
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{
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"created_at": "2022-09-04T14:38:06.987945Z",
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"structure_string": "Cr2 O2 F2\n1.0\n3.865640 -0.000000 0.000000\n0.000000 2.794117 0.000000\n0.000000 0.000000 5.711944\nCr O F\n2 2 2\ndirect\n0.250000 0.250000 0.117464 Cr\n0.750000 0.750001 0.882535 Cr\n0.250000 0.750001 0.874918 O\n0.750000 0.250000 0.125081 O\n0.250000 0.750001 0.353609 F\n0.750000 0.250000 0.646390 F\n",
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}
]
}