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{
"id": "jvasp-17390",
"created_at": "2022-09-04T14:38:28.508447Z",
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"structure_string": "Zn1 Ni3 C1\n1.0\n3.777894 -0.000000 -0.000000\n-0.000000 3.777894 -0.000000\n0.000000 0.000000 3.777894\nZn Ni C\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.500000 C\n",
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{
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"structure_string": "Pt2 O6\n1.0\n4.849564 0.000000 0.000000\n-2.424782 1.399949 4.235879\n2.424782 -4.199846 0.000000\nPt O\n2 6\ndirect\n0.000000 0.000000 0.000000 Pt\n0.499999 0.500000 0.500000 Pt\n0.250000 0.750000 0.571538 O\n0.428462 0.250000 0.071537 O\n0.071537 0.250000 0.750001 O\n0.928462 0.750000 0.250000 O\n0.571537 0.750000 0.928463 O\n0.749999 0.250000 0.428463 O\n",
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{
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"structure_string": "Cr1 O2\n1.0\n2.677151 -0.062718 3.920404\n1.164626 2.411373 3.920404\n-0.102590 -0.062718 4.746176\nCr O\n1 2\ndirect\n0.500002 0.499999 0.499998 Cr\n0.762485 0.762482 0.762481 O\n0.237518 0.237516 0.237517 O\n",
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{
"id": "jvasp-42334",
"created_at": "2022-09-04T14:36:06.473753Z",
"updated_at": "2022-09-04T14:36:06.473780Z",
"structure_string": "Fe4 O2 F6\n1.0\n4.657597 -0.140116 0.000000\n-0.140116 4.657597 0.000000\n0.000000 0.000000 5.970992\nFe O F\n4 2 6\ndirect\n0.974873 0.974873 0.000000 Fe\n0.025127 0.025127 0.500000 Fe\n0.500000 0.500000 0.250000 Fe\n0.500000 0.500000 0.750000 Fe\n0.307997 0.307997 0.500000 O\n0.692003 0.692003 0.000000 O\n0.186221 0.813779 0.250000 F\n0.186221 0.813779 0.750000 F\n0.279512 0.279512 0.000000 F\n0.720488 0.720488 0.500000 F\n0.813779 0.186221 0.750000 F\n0.813779 0.186221 0.250000 F\n",
"nsites": 12,
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"volume": 129.4127567947918,
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"formula_full": "Fe4 O2 F6",
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{
"id": "jvasp-97506",
"created_at": "2022-09-04T14:35:56.655304Z",
"updated_at": "2022-09-04T14:35:56.655321Z",
"structure_string": "Ba2 H8 O12\n1.0\n3.822994 4.784301 -0.446448\n-3.822994 4.784301 0.446448\n-0.029141 0.000000 6.489607\nBa H O\n2 8 12\ndirect\n0.810674 0.810674 0.750000 Ba\n0.172421 0.172421 0.250000 Ba\n0.405640 0.434562 -0.049734 H\n0.349090 0.664592 0.042500 H\n0.434562 0.405640 0.549734 H\n0.664592 0.349090 0.457500 H\n0.023890 0.328484 0.694245 H\n0.328484 0.023890 0.805756 H\n0.952326 0.664013 0.292067 H\n0.664013 0.952326 0.207933 H\n0.431583 0.079574 0.911117 O\n0.079574 0.431583 0.588884 O\n0.389868 0.778502 0.560366 O\n0.778502 0.389868 0.939635 O\n0.534175 0.284033 0.490371 O\n0.974034 0.806933 0.202830 O\n0.212398 0.912094 0.635928 O\n0.912094 0.212398 0.864073 O\n0.806933 0.974033 0.297170 O\n0.881007 0.494947 0.430072 O\n0.284033 0.534175 0.009629 O\n0.494947 0.881007 0.069928 O\n",
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{
"id": "jvasp-64917",
"created_at": "2022-09-04T14:36:00.606143Z",
"updated_at": "2022-09-04T14:36:00.606172Z",
"structure_string": "Be2 Fe1 W1\n1.0\n-1.968181 1.968181 2.784263\n1.968181 -1.968181 2.784263\n1.968181 1.968181 -2.784263\nBe Fe W\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.749999 0.500000 Be\n0.499999 0.499999 0.000000 Fe\n0.749999 0.250000 0.500000 W\n",
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"spacegroup": 216
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{
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"created_at": "2022-09-04T14:36:41.724130Z",
"updated_at": "2022-09-04T14:36:41.724160Z",
"structure_string": "Tm2 Cu4 O8\n1.0\n-0.108049 0.000000 5.612302\n2.752084 -4.792709 2.860495\n2.752084 4.792709 2.860495\nTm Cu O\n2 4 8\ndirect\n0.750000 0.124999 0.375000 Tm\n0.250000 0.874999 0.624999 Tm\n0.500000 -0.000000 -0.000000 Cu\n0.500000 0.500000 -0.000000 Cu\n-0.000000 0.500000 -0.000000 Cu\n-0.000000 0.499999 0.499999 Cu\n0.695943 0.172968 0.029142 O\n0.804056 0.470857 0.327031 O\n0.898049 0.274908 0.631079 O\n0.398049 0.131079 0.774908 O\n0.601950 0.868919 0.225091 O\n0.101950 0.725091 0.368919 O\n0.195943 0.529142 0.672967 O\n0.304056 0.827031 0.970856 O\n",
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"density": 7.9175693268450695,
"density_atomic": 0.09270637374194175,
"volume": 151.014427972024,
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"formula_full": "Tm2 Cu4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 88
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{
"id": "jvasp-49837",
"created_at": "2022-09-04T14:35:54.352477Z",
"updated_at": "2022-09-04T14:35:54.352504Z",
"structure_string": "Al8 O12\n1.0\n0.000000 5.396913 0.002284\n8.286348 0.000000 0.000000\n0.000000 -2.610614 -4.825187\nAl O\n8 12\ndirect\n0.949068 0.956929 0.232656 Al\n0.949068 0.543072 0.732657 Al\n0.533867 0.656277 0.238984 Al\n0.466133 0.156276 0.261017 Al\n0.533868 0.843724 0.738984 Al\n0.466134 0.343724 0.761018 Al\n0.050932 0.456929 0.267345 Al\n0.050933 0.043071 0.767345 Al\n0.825904 0.390378 0.894282 O\n0.749903 0.479167 0.328375 O\n0.250097 0.979167 0.171626 O\n0.680066 0.794760 0.098748 O\n0.319935 0.205240 0.901253 O\n0.319935 0.294760 0.401253 O\n0.250098 0.520833 0.671627 O\n0.174097 0.609622 0.105719 O\n0.680066 0.705240 0.598748 O\n0.174097 0.890379 0.605720 O\n0.749903 0.020833 0.828375 O\n0.825903 0.109622 0.394282 O\n",
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},
{
"id": "jvasp-88635",
"created_at": "2022-09-04T14:35:59.078907Z",
"updated_at": "2022-09-04T14:35:59.078932Z",
"structure_string": "Ca4 Al8 Si4 O24\n1.0\n9.321242 0.000000 -2.670246\n0.000000 8.711026 0.000000\n0.006271 0.000000 5.312089\nCa Al Si O\n4 8 4 24\ndirect\n-0.000000 0.315061 0.250000 Ca\n0.500000 0.807654 0.250000 Ca\n-0.000000 0.692347 0.750000 Ca\n0.500000 0.184939 0.750000 Ca\n0.784170 0.597695 0.211624 Al\n0.215829 0.597695 0.288375 Al\n0.715829 0.902305 0.788375 Al\n0.284170 0.902305 0.711624 Al\n-0.000000 0.906543 0.250000 Al\n0.500000 0.411254 0.250000 Al\n-0.000000 0.088746 0.750000 Al\n0.500000 0.593458 0.750000 Al\n0.792347 0.402244 0.717040 Si\n0.207652 0.402244 0.782959 Si\n0.707652 0.097756 0.282959 Si\n0.292348 0.097756 0.217040 Si\n0.613929 0.407648 0.628324 O\n0.356525 0.984101 0.471208 O\n0.366587 0.728103 0.816324 O\n0.096411 0.927187 0.614036 O\n0.145075 0.472617 0.015858 O\n0.132252 0.236766 0.685144 O\n0.386071 0.407648 0.871675 O\n0.643475 0.984101 0.028791 O\n0.633412 0.728103 0.683675 O\n0.903588 0.927187 0.885963 O\n0.143475 0.515900 0.528791 O\n0.596411 0.572814 0.114035 O\n0.403589 0.572814 0.385964 O\n0.645075 0.027384 0.515858 O\n0.632252 0.263234 0.185143 O\n0.886071 0.092352 0.371675 O\n0.856525 0.515900 0.971208 O\n0.866587 0.771897 0.316324 O\n0.867747 0.236766 0.814856 O\n0.354925 0.027384 0.984141 O\n0.367747 0.263234 0.314856 O\n0.113929 0.092352 0.128325 O\n0.133413 0.771897 0.183675 O\n0.854925 0.472617 0.484141 O\n",
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"formula_full": "Ca4 Al8 Si4 O24",
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{
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"created_at": "2022-09-04T14:35:56.026218Z",
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"structure_string": "Li2 Mn4 O5 F3\n1.0\n-4.364848 4.149258 0.048443\n4.364848 0.048443 4.149258\n4.380386 4.162279 0.035423\nLi Mn O F\n2 4 5 3\ndirect\n0.617803 0.250242 0.620839 Li\n0.128917 0.761358 0.620838 Li\n0.609868 0.250941 0.139191 Mn\n0.018360 0.000196 0.981444 Mn\n0.241636 0.482222 0.276142 Mn\n0.625303 0.751955 0.622741 Mn\n0.836996 0.216505 0.381540 O\n0.400075 0.248670 0.351257 O\n0.847238 0.716407 0.866091 O\n0.417502 0.286671 0.866091 O\n0.401956 0.781465 0.381540 O\n0.880991 0.723206 0.395802 F\n0.855273 0.255811 0.888915 F\n0.368074 0.774346 0.857579 F\n",
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{
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"updated_at": "2022-09-04T14:36:54.334035Z",
"structure_string": "Ca2 Si1 O4\n1.0\n3.446938 -0.000000 -1.007575\n-0.294524 3.434332 -1.007575\n-0.005180 -0.005644 6.382094\nCa Si O\n2 1 4\ndirect\n0.646694 0.646693 0.293386 Ca\n0.353308 0.353308 0.706613 Ca\n0.000000 0.000000 0.000000 Si\n0.500000 -0.000000 -0.000000 O\n0.000001 0.500000 -0.000000 O\n0.843998 0.843996 0.687991 O\n0.156004 0.156004 0.312008 O\n",
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{
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"created_at": "2022-09-04T14:37:42.498714Z",
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"structure_string": "U1 Ni2 B2 C1\n1.0\n3.510095 -0.000000 0.000000\n-0.000000 3.510095 0.000000\n-1.755048 -1.755048 5.253356\nU Ni B C\n1 2 2 1\ndirect\n0.499999 0.499999 -0.000000 U\n0.250000 0.749999 0.500000 Ni\n0.749999 0.250000 0.500000 Ni\n0.143022 0.143022 0.286045 B\n0.856977 0.856977 0.713956 B\n0.000000 0.000000 0.000000 C\n",
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}
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}