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{
"id": "jvasp-31842",
"created_at": "2022-09-04T14:38:07.382936Z",
"updated_at": "2022-09-04T14:38:07.382946Z",
"structure_string": "Ti2 S2 Cl12 O2\n1.0\n6.135858 0.030862 -0.160616\n-2.965276 6.602183 -2.308994\n-0.025999 0.049465 10.771080\nTi S Cl O\n2 2 12 2\ndirect\n0.928971 0.761349 0.854321 Ti\n0.071028 0.238651 0.145679 Ti\n0.363227 0.013561 0.304197 S\n0.636772 0.986439 0.695803 S\n0.181388 0.672759 0.941732 Cl\n0.956926 0.188159 0.668426 Cl\n0.818611 0.327241 0.058268 Cl\n0.207698 0.118356 0.934734 Cl\n0.041461 0.724559 0.655246 Cl\n0.403793 0.522343 0.195831 Cl\n0.545576 0.767284 0.507403 Cl\n0.792302 0.881644 0.065266 Cl\n0.454423 0.232716 0.492597 Cl\n0.043073 0.811840 0.331573 Cl\n0.596206 0.477657 0.804169 Cl\n0.958539 0.275441 0.344754 Cl\n0.693437 0.896848 0.788563 O\n0.306563 0.103152 0.211437 O\n",
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{
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"structure_string": "Ti2 V1 Te4\n1.0\n6.520811 -0.029350 3.453101\n5.363255 3.709087 3.453101\n0.028246 0.008746 7.013830\nTi V Te\n2 1 4\ndirect\n0.001362 0.001364 0.997986 Ti\n0.246556 0.246557 0.710701 Ti\n0.752490 0.752491 0.288009 V\n0.111606 0.111607 0.542182 Te\n0.889332 0.889334 0.452661 Te\n0.364984 0.364985 0.965619 Te\n0.633667 0.633668 0.042839 Te\n",
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"formula_full": "Ti2 V1 Te4",
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"formula_anonymous": "AB2C4",
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{
"id": "jvasp-359",
"created_at": "2022-09-04T14:35:44.630682Z",
"updated_at": "2022-09-04T14:35:44.630707Z",
"structure_string": "Zr2 Te2\n1.0\n1.884960 -3.264848 0.000000\n1.884960 3.264848 0.000000\n0.000000 0.000000 7.908647\nZr Te\n2 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.333333 0.666667 0.250000 Te\n0.666667 0.333333 0.750000 Te\n",
"nsites": 4,
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"elements": [
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"volume": 97.34133374184587,
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"formula_full": "Zr2 Te2",
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"formula_anonymous": "AB",
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},
{
"id": "jvasp-113544",
"created_at": "2022-09-04T14:38:49.896959Z",
"updated_at": "2022-09-04T14:38:49.896986Z",
"structure_string": "Li1 Ag1 Sb1\n1.0\n3.009693 -0.000000 0.000000\n-0.000000 3.009693 0.000000\n-0.000000 -0.000000 8.059631\nLi Ag Sb\n1 1 1\ndirect\n0.000000 0.000000 0.669253 Li\n0.000000 0.000000 0.362366 Ag\n0.000000 0.000000 0.006371 Sb\n",
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"elements": [
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],
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"density": 5.380811073049841,
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"volume": 73.00616825627581,
"volume_molar": 14.655114052917892,
"formula_full": "Li1 Ag1 Sb1",
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"formula_anonymous": "ABC",
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"spacegroup": 99
},
{
"id": "jvasp-54611",
"created_at": "2022-09-04T14:38:34.550516Z",
"updated_at": "2022-09-04T14:38:34.550546Z",
"structure_string": "Ho12 Co4\n1.0\n6.144285 -0.000000 0.000000\n-0.000000 6.834749 0.000000\n0.000000 0.000000 9.272003\nHo Co\n12 4\ndirect\n0.676040 0.175773 0.066835 Ho\n0.359058 0.541079 0.250000 Ho\n0.140942 0.041078 0.250000 Ho\n0.823959 0.675773 0.433165 Ho\n0.323960 0.824228 0.933165 Ho\n0.176040 0.324228 0.566835 Ho\n0.676040 0.175773 0.433165 Ho\n0.176040 0.324228 0.933165 Ho\n0.323960 0.824228 0.566835 Ho\n0.859057 0.958922 0.750000 Ho\n0.640941 0.458922 0.750000 Ho\n0.823959 0.675773 0.066835 Ho\n0.950308 0.387571 0.250000 Co\n0.450308 0.112429 0.750000 Co\n0.549691 0.887571 0.250000 Co\n0.049692 0.612429 0.750000 Co\n",
"nsites": 16,
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{
"id": "jvasp-51273",
"created_at": "2022-09-04T14:36:55.855777Z",
"updated_at": "2022-09-04T14:36:55.855802Z",
"structure_string": "Ba1 Be2 Te1\n1.0\n0.000000 3.651169 3.651169\n3.651169 0.000000 3.651169\n3.651169 3.651169 0.000000\nBa Be Te\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750000 0.750000 0.750000 Be\n0.250000 0.250000 0.250000 Be\n0.500000 0.500000 0.500000 Te\n",
"nsites": 4,
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{
"id": "jvasp-114775",
"created_at": "2022-09-04T14:38:41.244969Z",
"updated_at": "2022-09-04T14:38:41.245007Z",
"structure_string": "Na1 Cl1 O1\n1.0\n4.468751 1.091823 0.000000\n-0.984868 3.894413 0.000000\n0.000000 0.000000 3.951176\nNa Cl O\n1 1 1\ndirect\n0.742152 0.333181 0.000000 Na\n0.311557 -0.168363 0.000000 Cl\n0.946290 0.835180 0.000000 O\n",
"nsites": 3,
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"density_atomic": 0.04108932648275332,
"volume": 73.01166158708415,
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"formula_full": "Na1 Cl1 O1",
"formula_reduced": "NaClO",
"formula_anonymous": "ABC",
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"spacegroup": 25
},
{
"id": "jvasp-54576",
"created_at": "2022-09-04T14:38:36.105377Z",
"updated_at": "2022-09-04T14:38:36.105412Z",
"structure_string": "Tl2 Mo4 Cl14 O4\n1.0\n6.941581 0.000000 0.000000\n0.000000 8.845628 0.000000\n0.000000 0.000000 9.513037\nTl Mo Cl O\n2 4 14 4\ndirect\n0.500000 0.445737 0.000000 Tl\n0.000000 0.554263 0.500000 Tl\n0.000000 0.177643 0.815596 Mo\n0.500000 0.822357 0.684404 Mo\n0.500000 0.822357 0.315596 Mo\n0.000000 0.177643 0.184404 Mo\n0.761832 0.099442 0.000000 Cl\n0.741174 0.695448 0.194232 Cl\n0.741174 0.695448 0.805768 Cl\n0.238167 0.099442 0.000000 Cl\n0.758826 0.304552 0.694232 Cl\n0.241174 0.304552 0.694232 Cl\n0.000000 0.407636 0.000000 Cl\n0.261832 0.900559 0.500000 Cl\n0.241174 0.304552 0.305768 Cl\n0.258826 0.695448 0.194232 Cl\n0.758826 0.304552 0.305768 Cl\n0.500000 0.592365 0.500000 Cl\n0.738167 0.900559 0.500000 Cl\n0.258826 0.695448 0.805768 Cl\n0.500000 0.992125 0.240275 O\n0.500000 0.992125 0.759725 O\n0.000000 0.007875 0.740275 O\n0.000000 0.007875 0.259725 O\n",
"nsites": 24,
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],
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"density_atomic": 0.04108705266965868,
"volume": 584.1256172098989,
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"formula_full": "Tl2 Mo4 Cl14 O4",
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{
"id": "jvasp-116728",
"created_at": "2022-09-04T14:38:44.852210Z",
"updated_at": "2022-09-04T14:38:44.852234Z",
"structure_string": "Ho4 Mg2 S8\n1.0\n6.789615 -0.000000 3.919986\n2.263205 6.401311 3.919986\n-0.000000 0.000000 7.839973\nHo Mg S\n4 2 8\ndirect\n0.625001 0.125000 0.625000 Ho\n0.625001 0.625000 0.125000 Ho\n0.125001 0.625000 0.625000 Ho\n0.625001 0.625000 0.625000 Ho\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Mg\n0.379520 0.379519 0.379519 S\n0.861443 0.379519 0.379519 S\n0.379520 0.861442 0.379519 S\n0.379520 0.379519 0.861442 S\n0.870482 0.870481 0.388558 S\n0.870482 0.388557 0.870481 S\n0.388558 0.870481 0.870481 S\n0.870482 0.870481 0.870481 S\n",
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{
"id": "jvasp-99321",
"created_at": "2022-09-04T14:36:39.355557Z",
"updated_at": "2022-09-04T14:36:39.355583Z",
"structure_string": "Tm16 S24\n1.0\n10.195982 0.000000 -3.604824\n-5.097991 8.829979 -3.604824\n0.000000 0.000000 10.814472\nTm S\n16 24\ndirect\n0.500000 0.500000 0.500000 Tm\n0.951650 0.250000 0.201651 Tm\n0.750000 0.298350 0.548350 Tm\n0.201650 0.951650 0.250000 Tm\n0.298350 0.548350 0.750000 Tm\n0.250000 0.201650 0.951650 Tm\n0.048350 0.750000 0.798350 Tm\n0.548350 0.750000 0.298350 Tm\n0.798350 0.048350 0.750000 Tm\n0.701650 0.451650 0.250000 Tm\n0.750000 0.798350 0.048350 Tm\n0.451650 0.250000 0.701650 Tm\n0.000000 0.500000 0.000000 Tm\n0.500000 -0.000000 0.000000 Tm\n0.250000 0.701650 0.451651 Tm\n-0.000000 -0.000000 0.500000 Tm\n0.722708 0.267105 0.777882 S\n0.777292 0.555173 0.544397 S\n0.989224 0.944827 0.722119 S\n0.955603 0.510776 0.232896 S\n0.055173 0.277881 0.010776 S\n0.777881 0.722708 0.267105 S\n0.767105 0.044397 0.489224 S\n0.732895 0.222119 0.277292 S\n0.455603 0.222708 0.444827 S\n0.222708 0.444827 0.455603 S\n0.010776 0.055173 0.277881 S\n0.044397 0.489224 0.767105 S\n0.277292 0.732895 0.222119 S\n0.510776 0.232895 0.955603 S\n0.277881 0.010776 0.055173 S\n0.222119 0.277292 0.732895 S\n0.444827 0.455603 0.222708 S\n0.944827 0.722119 0.989224 S\n0.232895 0.955603 0.510777 S\n0.267105 0.777881 0.722708 S\n0.544397 0.777292 0.555174 S\n0.555173 0.544397 0.777292 S\n0.489224 0.767105 0.044398 S\n0.722119 0.989224 0.944827 S\n",
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{
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"created_at": "2022-09-04T14:38:32.691687Z",
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"structure_string": "Li2 W1 S4\n1.0\n-0.000000 6.026444 -0.000000\n6.026444 -0.000000 -0.000000\n3.013221 3.013221 -4.691596\nLi W S\n2 1 4\ndirect\n0.500000 0.000000 -0.000000 Li\n0.000000 0.500000 -0.000000 Li\n0.000000 0.000000 0.000000 W\n0.652912 0.083652 0.263434 S\n0.347087 0.347087 0.736567 S\n0.083652 0.652912 0.263434 S\n0.916346 0.916346 0.736567 S\n",
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{
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"created_at": "2022-09-04T14:38:09.701092Z",
"updated_at": "2022-09-04T14:38:09.701120Z",
"structure_string": "Ga2 Ag2 Se3 S1\n1.0\n6.250855 -0.050212 2.939868\n3.357866 5.272613 2.939868\n0.029251 0.015898 5.896301\nGa Ag Se S\n2 2 3 1\ndirect\n0.753200 0.498214 0.625938 Ga\n0.501786 0.246801 0.374062 Ga\n0.233085 0.989248 0.194370 Ag\n0.010752 0.766915 0.805630 Ag\n0.860366 0.139635 -0.000000 Se\n0.596326 0.879677 0.741135 Se\n0.120324 0.403675 0.258865 Se\n0.434167 0.565834 0.500000 S\n",
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]
}