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{
"id": "jvasp-112043",
"created_at": "2022-09-04T14:38:43.383871Z",
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"structure_string": "Sn1 H22 C12 O6\n1.0\n5.084717 0.105081 -0.433346\n0.214683 6.243026 0.968398\n-1.254071 0.045518 11.396652\nSn H C O\n1 22 12 6\ndirect\n0.677309 0.594035 0.091253 Sn\n0.111154 0.854968 0.413691 H\n0.116434 0.584844 0.229476 H\n0.155945 0.987338 0.540407 H\n0.516584 0.193806 0.461485 H\n0.192950 0.249043 0.368871 H\n0.299036 0.003191 0.234672 H\n0.627931 0.935721 0.321737 H\n0.134810 0.025085 0.724080 H\n-0.166031 0.175228 0.649833 H\n0.316151 0.330952 0.590398 H\n0.942401 0.580180 0.936294 H\n0.602691 0.545065 0.711929 H\n0.341501 0.734370 0.708268 H\n0.140606 0.208926 0.973773 H\n0.935595 0.029082 0.036161 H\n0.692608 0.192174 0.840905 H\n0.771448 0.921007 0.830387 H\n0.307843 0.330070 0.816503 H\n-0.000929 0.480309 0.767318 H\n0.043498 0.526345 0.557916 H\n0.667124 0.849847 0.572922 H\n0.547988 0.659052 0.481989 H\n0.857584 0.075643 0.840220 C\n0.488751 0.763737 0.542841 C\n0.130621 0.359709 0.742552 C\n0.419749 0.627118 0.653407 C\n0.048083 0.057960 0.962824 C\n0.220049 0.457699 0.627367 C\n0.357735 0.124051 0.402380 C\n0.464665 0.062752 0.295018 C\n0.260349 0.929677 0.474563 C\n0.560493 0.249188 0.222495 C\n0.266004 0.880560 0.992790 C\n-0.010884 0.152248 0.733240 C\n0.412475 0.431795 0.193478 O\n0.761638 0.530680 0.939585 O\n0.963942 0.692835 0.210420 O\n0.242320 0.696515 0.961901 O\n0.490450 0.911371 0.061845 O\n0.778415 0.244114 0.185287 O\n",
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{
"id": "jvasp-116494",
"created_at": "2022-09-04T14:38:43.381205Z",
"updated_at": "2022-09-04T14:38:43.381225Z",
"structure_string": "Mn4 B16\n1.0\n5.344391 0.000000 0.000000\n-0.000000 4.955090 2.305210\n-0.000000 0.014579 5.493928\nMn B\n4 16\ndirect\n0.999776 0.729482 0.276348 Mn\n0.499776 0.270518 0.223653 Mn\n0.000224 0.270518 0.723653 Mn\n0.500224 0.729482 0.776348 Mn\n0.631287 0.162227 0.658254 B\n0.131287 0.837774 0.841746 B\n0.368433 0.329862 0.826323 B\n0.868433 0.670139 0.673678 B\n0.631567 0.670139 0.173678 B\n0.131567 0.329861 0.326323 B\n0.314485 0.636042 0.138004 B\n0.685514 0.363958 0.861997 B\n0.868713 0.162226 0.158254 B\n0.185514 0.636043 0.638004 B\n0.320290 0.130759 0.627501 B\n0.820290 0.869241 0.872499 B\n0.679710 0.869241 0.372499 B\n0.179710 0.130759 0.127501 B\n0.814485 0.363958 0.361996 B\n0.368713 0.837774 0.341746 B\n",
"nsites": 20,
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"elements": [
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"density": 4.487917979552076,
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"formula_full": "Mn4 B16",
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},
{
"id": "jvasp-112166",
"created_at": "2022-09-04T14:38:43.380966Z",
"updated_at": "2022-09-04T14:38:43.380992Z",
"structure_string": "Cd1 H4 C4 O4\n1.0\n3.979400 0.039162 0.281456\n-0.843888 3.869634 -0.193331\n0.671732 -0.060153 7.762560\nCd H C O\n1 4 4 4\ndirect\n0.809636 0.265858 0.261407 Cd\n0.527550 0.081858 0.665318 H\n0.066680 -0.017719 0.709304 H\n0.552565 0.549323 0.813498 H\n0.091696 0.449865 0.857521 H\n0.282759 0.653794 0.516814 C\n0.301206 0.872191 0.684095 C\n0.318080 0.659483 0.838716 C\n0.336673 0.877881 0.005992 C\n0.522543 0.724611 0.387047 O\n0.027199 0.402465 0.511672 O\n0.592308 0.129160 0.011085 O\n0.096987 0.807100 0.135803 O\n",
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"elements": [
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"density": 3.187686177182635,
"density_atomic": 0.10922338138020465,
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"formula_full": "Cd1 H4 C4 O4",
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"formula_anonymous": "AB4C4D4",
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{
"id": "jvasp-114821",
"created_at": "2022-09-04T14:38:43.378138Z",
"updated_at": "2022-09-04T14:38:43.378152Z",
"structure_string": "Ag1 Se2\n1.0\n4.023535 0.000000 0.760357\n0.000000 2.897756 0.000000\n0.557023 0.000000 6.012547\nAg Se\n1 2\ndirect\n0.466683 0.000000 0.133343 Ag\n0.051814 0.000000 -0.162425 Se\n-0.118498 0.000000 0.429083 Se\n",
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"spacegroup": 10
},
{
"id": "jvasp-113712",
"created_at": "2022-09-04T14:38:43.378136Z",
"updated_at": "2022-09-04T14:38:43.378161Z",
"structure_string": "Sr1 Pt1 O1\n1.0\n3.213360 0.000000 0.000000\n0.000000 3.213360 0.000000\n0.000000 -0.000000 6.819831\nSr Pt O\n1 1 1\ndirect\n0.000000 0.000000 0.694521 Sr\n0.000000 0.000000 0.283067 Pt\n0.000000 0.000000 0.001670 O\n",
"nsites": 3,
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"elements": [
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"spacegroup": 99
},
{
"id": "jvasp-112693",
"created_at": "2022-09-04T14:38:43.375568Z",
"updated_at": "2022-09-04T14:38:43.375603Z",
"structure_string": "Ce1 Ho4 S7\n1.0\n6.560890 -0.001631 1.667977\n5.458732 3.639716 1.667977\n0.014111 0.004271 11.572100\nCe Ho S\n1 4 7\ndirect\n0.000000 0.000000 0.000000 Ce\n0.112438 0.112438 0.576816 Ho\n0.887560 0.887563 0.423184 Ho\n0.300408 0.300409 0.809338 Ho\n0.699590 0.699592 0.190662 Ho\n0.261195 0.261195 0.353879 S\n0.738804 0.738806 0.646121 S\n0.665674 0.665675 0.945735 S\n0.334325 0.334326 0.054265 S\n0.956049 0.956051 0.778823 S\n0.043950 0.043950 0.221177 S\n0.499999 0.500001 0.500000 S\n",
"nsites": 12,
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"elements": [
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"Ho",
"S"
],
"chemical_system": "Ce-Ho-S",
"density": 6.154824588416232,
"density_atomic": 0.04342341040082102,
"volume": 276.348630594273,
"volume_molar": 13.868419602266288,
"formula_full": "Ce1 Ho4 S7",
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{
"id": "jvasp-114931",
"created_at": "2022-09-04T14:38:43.374721Z",
"updated_at": "2022-09-04T14:38:43.374745Z",
"structure_string": "Sn1 P1 F2\n1.0\n3.965254 -0.000000 -0.000000\n0.000000 3.965254 -0.000000\n0.000000 0.000000 4.425234\nSn P F\n1 1 2\ndirect\n0.500000 0.500000 0.759834 Sn\n0.000000 0.000000 0.799514 P\n0.000000 0.000000 0.174494 F\n0.500000 0.500000 0.276157 F\n",
"nsites": 4,
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],
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"density": 4.479093653534677,
"density_atomic": 0.057488599268607166,
"volume": 69.57901307197587,
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"formula_full": "Sn1 P1 F2",
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},
{
"id": "jvasp-114815",
"created_at": "2022-09-04T14:38:43.372487Z",
"updated_at": "2022-09-04T14:38:43.372508Z",
"structure_string": "Rb1 Sb1 Cl2\n1.0\n4.455630 0.000000 0.000000\n-0.000000 4.455630 -0.000000\n0.000000 0.000000 6.294960\nRb Sb Cl\n1 1 2\ndirect\n0.500000 0.500000 0.502585 Rb\n0.000000 0.000000 0.002467 Sb\n0.000000 0.000000 0.502377 Cl\n0.500000 0.500000 0.002571 Cl\n",
"nsites": 4,
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],
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"volume": 124.97156649143763,
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"formula_full": "Rb1 Sb1 Cl2",
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"spacegroup": 123
},
{
"id": "jvasp-117147",
"created_at": "2022-09-04T14:38:43.371030Z",
"updated_at": "2022-09-04T14:38:43.371060Z",
"structure_string": "Bi3 Te4 Cl5 O10\n1.0\n7.895149 -0.012798 0.973941\n6.837923 3.946688 0.973941\n-0.127023 -0.033917 13.261207\nBi Te Cl O\n3 4 5 10\ndirect\n0.000000 0.000000 0.000000 Bi\n0.783165 0.783163 0.809241 Bi\n0.216836 0.216836 0.190759 Bi\n0.160352 0.160351 0.494643 Te\n0.839649 0.839648 0.505357 Te\n0.474345 0.474344 0.770027 Te\n0.525656 0.525655 0.229973 Te\n0.823274 0.823274 0.026658 Cl\n0.500001 0.499999 0.500000 Cl\n0.176727 0.176725 0.973342 Cl\n0.155596 0.155595 0.722816 Cl\n0.844405 0.844404 0.277184 Cl\n0.056885 0.056884 0.193513 O\n0.292924 0.292923 0.498485 O\n0.707077 0.707076 0.501515 O\n0.160488 0.160487 0.354395 O\n0.839514 0.839512 0.645605 O\n0.347784 0.347782 0.805900 O\n0.652217 0.652217 0.194100 O\n0.514648 0.514646 0.899656 O\n0.485353 0.485353 0.100344 O\n0.943117 0.943115 0.806487 O\n",
"nsites": 22,
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],
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"volume": 414.90037103061746,
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"formula_full": "Bi3 Te4 Cl5 O10",
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{
"id": "jvasp-112026",
"created_at": "2022-09-04T14:38:43.370899Z",
"updated_at": "2022-09-04T14:38:43.370929Z",
"structure_string": "Ti1 H20 C11 O4\n1.0\n4.729766 -0.240666 1.099100\n0.080969 6.353156 1.544591\n-0.251441 -0.335518 10.077601\nTi H C O\n1 20 11 4\ndirect\n0.279233 0.299300 0.822441 Ti\n0.289633 0.357248 0.142082 H\n0.563342 0.221820 0.213009 H\n0.304927 0.893318 0.919762 H\n0.382095 0.518432 0.321775 H\n0.232117 0.711257 0.758859 H\n0.983982 0.643726 0.172403 H\n-0.091173 0.405985 0.293731 H\n0.918682 0.607601 0.724029 H\n0.024953 0.677889 0.412321 H\n0.491657 0.696088 0.163284 H\n0.254277 0.590732 0.611165 H\n0.882094 0.994916 0.264062 H\n0.528851 0.903822 0.307182 H\n-0.050377 0.955187 0.990325 H\n0.503392 0.920327 0.555040 H\n0.554291 0.163964 0.441359 H\n0.234759 0.022838 0.064073 H\n0.067479 0.165445 0.449355 H\n0.026144 0.917596 0.559456 H\n0.672028 0.592833 0.475840 H\n0.509026 0.369467 0.151219 C\n0.544194 0.547581 0.225712 C\n0.831624 0.564484 0.263747 C\n0.817934 0.679057 0.383588 C\n0.722080 0.904657 0.348568 C\n0.688190 0.385618 0.008278 C\n0.912691 0.060319 0.527878 C\n0.836371 0.160364 0.652750 C\n0.144084 0.587866 0.718770 C\n0.170550 0.007456 0.967888 C\n0.657342 0.015357 0.470978 C\n0.581250 0.219938 0.682369 O\n0.551854 0.397729 0.908164 O\n0.017660 0.179126 0.722552 O\n0.950740 0.378812 -0.010906 O\n",
"nsites": 36,
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"formula_full": "Ti1 H20 C11 O4",
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},
{
"id": "jvasp-112753",
"created_at": "2022-09-04T14:38:43.370194Z",
"updated_at": "2022-09-04T14:38:43.370231Z",
"structure_string": "Mg8 Fe2 O10\n1.0\n2.982015 0.000092 -0.000241\n-0.000507 12.337891 -1.615350\n0.000432 -0.045351 5.165055\nMg Fe O\n8 2 10\ndirect\n-0.000002 0.202894 0.401009 Mg\n0.499996 0.202890 0.900999 Mg\n-0.000001 0.797108 0.598989 Mg\n0.499996 0.797106 0.098989 Mg\n0.500001 0.401001 0.300352 Mg\n0.000002 0.401000 0.800343 Mg\n0.500001 0.598998 0.699658 Mg\n0.000002 0.599001 0.199670 Mg\n0.000004 -0.000001 0.000014 Fe\n0.499988 0.000000 0.499971 Fe\n0.499999 0.302050 0.600721 O\n0.000002 0.500000 0.500007 O\n0.500002 0.500001 0.000008 O\n0.499999 0.893018 0.797610 O\n-0.000007 0.893013 0.297607 O\n0.499999 0.106987 0.202380 O\n-0.000006 0.106980 0.702379 O\n0.499999 0.697951 0.399284 O\n-0.000000 0.697951 0.899286 O\n0.000000 0.302050 0.100716 O\n",
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],
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"density": 4.077785686829928,
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"volume": 189.8130925270817,
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"formula_full": "Mg8 Fe2 O10",
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{
"id": "jvasp-114786",
"created_at": "2022-09-04T14:38:43.369832Z",
"updated_at": "2022-09-04T14:38:43.369865Z",
"structure_string": "Na1 Sn1 Cl1\n1.0\n3.364969 -0.000000 -0.000000\n-0.000000 3.364969 -0.000000\n-0.000000 -0.000000 8.266513\nNa Sn Cl\n1 1 1\ndirect\n0.000000 0.000000 0.616097 Na\n0.000000 0.000000 0.004816 Sn\n0.000000 0.000000 0.310692 Cl\n",
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}
]
}