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{
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{
"id": "jvasp-23566",
"created_at": "2022-09-04T14:37:35.881642Z",
"updated_at": "2022-09-04T14:37:35.881668Z",
"structure_string": "Pr4 Mg2 Ge4\n1.0\n7.513021 0.000000 0.000000\n-0.000000 7.513021 -0.000000\n0.000000 -0.000000 4.425843\nPr Mg Ge\n4 2 4\ndirect\n0.321066 0.821065 0.500000 Pr\n0.821065 0.678934 0.500000 Pr\n0.178934 0.321066 0.500000 Pr\n0.678934 0.178934 0.500000 Pr\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.121024 0.621023 0.000000 Ge\n0.621023 0.878976 0.000000 Ge\n0.878976 0.378976 0.000000 Ge\n0.378976 0.121024 0.000000 Ge\n",
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{
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"structure_string": "Pa3 Cd1\n1.0\n4.640443 0.000000 0.000000\n0.000000 4.640443 0.000000\n-0.000000 0.000000 4.640443\nPa Cd\n3 1\ndirect\n0.500000 0.500000 -0.000000 Pa\n0.500000 0.000000 0.500000 Pa\n-0.000000 0.500000 0.500000 Pa\n0.000000 0.000000 0.000000 Cd\n",
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{
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"structure_string": "Na12 As4 Se12\n1.0\n8.876808 0.000000 -0.000000\n-0.000000 8.876808 -0.000000\n0.000000 0.000000 8.876808\nNa As Se\n12 4 12\ndirect\n0.823173 0.176828 0.676828 Na\n0.676828 0.823173 0.176828 Na\n0.176828 0.676828 0.823173 Na\n0.323173 0.323173 0.323173 Na\n0.186280 0.313720 0.686280 Na\n0.313720 0.686280 0.186280 Na\n0.686280 0.186280 0.313720 Na\n0.813721 0.813721 0.813721 Na\n0.417143 0.082858 0.917143 Na\n0.082858 0.917143 0.417143 Na\n0.917143 0.417143 0.082858 Na\n0.582858 0.582858 0.582858 Na\n0.530537 0.469463 0.969463 As\n0.969463 0.530537 0.469463 As\n0.469463 0.969463 0.530537 As\n0.030537 0.030537 0.030537 As\n0.269401 0.387273 0.000930 Se\n0.769401 0.112727 -0.000930 Se\n0.730599 0.887274 0.499071 Se\n0.112727 -0.000930 0.769401 Se\n0.499071 0.730599 0.887274 Se\n-0.000930 0.769401 0.112727 Se\n0.387273 0.000930 0.269401 Se\n0.000930 0.269401 0.387273 Se\n0.887274 0.499071 0.730599 Se\n0.612727 0.500930 0.230599 Se\n0.500930 0.230599 0.612727 Se\n0.230599 0.612727 0.500930 Se\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.61578308594545,
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"volume": 699.4722336644143,
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"formula_full": "Na12 As4 Se12",
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"spacegroup": 198
},
{
"id": "jvasp-100984",
"created_at": "2022-09-04T14:36:31.381883Z",
"updated_at": "2022-09-04T14:36:31.381913Z",
"structure_string": "Ho2 Mg4\n1.0\n5.163631 -0.000000 2.981224\n1.721210 4.868318 2.981224\n-0.000000 -0.000000 5.962448\nHo Mg\n2 4\ndirect\n0.750000 0.750000 0.749999 Ho\n0.500000 0.500000 0.500000 Ho\n0.125000 0.625000 0.125000 Mg\n0.125000 0.125000 0.125000 Mg\n0.625000 0.125000 0.125000 Mg\n0.125000 0.125000 0.625000 Mg\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Ho-Mg",
"density": 4.731515200916325,
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"volume": 149.88519685431572,
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"formula_full": "Ho2 Mg4",
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"spacegroup": 227
},
{
"id": "jvasp-35034",
"created_at": "2022-09-04T14:37:27.479138Z",
"updated_at": "2022-09-04T14:37:27.479159Z",
"structure_string": "Pr2 Cu2 Pb2\n1.0\n2.333037 -4.040938 -0.000000\n2.333037 4.040938 0.000000\n0.000000 -0.000000 7.948907\nPr Cu Pb\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.333334 0.666668 0.250000 Cu\n0.666668 0.333334 0.750000 Cu\n0.333334 0.666668 0.750000 Pb\n0.666668 0.333334 0.250000 Pb\n",
"nsites": 6,
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"elements": [
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"density": 9.121575109305029,
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"volume": 149.8791512523244,
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"formula_full": "Pr2 Cu2 Pb2",
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{
"id": "jvasp-119101",
"created_at": "2022-09-04T14:38:34.505629Z",
"updated_at": "2022-09-04T14:38:34.505656Z",
"structure_string": "Er4 Te4 As4\n1.0\n4.057643 -0.000000 0.000000\n0.000000 7.496349 0.000000\n0.000000 -0.000000 9.854697\nEr Te As\n4 4 4\ndirect\n0.250000 0.733155 0.841863 Er\n0.749999 0.266845 0.158137 Er\n0.749999 0.766845 0.341863 Er\n0.250000 0.233155 0.658137 Er\n0.250000 0.582881 0.149018 Te\n0.749999 0.417119 0.850983 Te\n0.749999 0.917119 0.649018 Te\n0.250000 0.082881 0.350982 Te\n0.250000 0.599517 0.540338 As\n0.749999 0.400484 0.459662 As\n0.749999 0.900484 0.040338 As\n0.250000 0.099516 0.959662 As\n",
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"density": 8.193817831820011,
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"volume": 299.7553252825482,
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"formula_full": "Er4 Te4 As4",
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"spacegroup": 62
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{
"id": "jvasp-13323",
"created_at": "2022-09-04T14:36:54.300753Z",
"updated_at": "2022-09-04T14:36:54.300780Z",
"structure_string": "Nd5 Cu1 Se8\n1.0\n7.688156 0.108887 -0.000006\n-2.460059 7.284759 -0.000016\n-2.614053 -3.696837 6.214471\nNd Cu Se\n5 1 8\ndirect\n0.114302 0.743508 0.873016 Nd\n0.256491 0.629507 0.370792 Nd\n0.370493 0.241284 0.626982 Nd\n0.625000 0.375000 0.250000 Nd\n0.758715 0.885698 0.129206 Nd\n0.874994 0.125005 0.749994 Cu\n0.983137 0.861170 0.507914 Se\n0.009850 0.363241 0.490103 Se\n0.480254 0.990149 0.853391 Se\n0.138831 0.146745 0.121968 Se\n0.373137 0.519745 0.009895 Se\n0.636759 0.626862 0.646608 Se\n0.524781 0.016863 0.378035 Se\n0.853256 0.475220 0.992083 Se\n",
"nsites": 14,
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"volume": 349.71396415762104,
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"formula_full": "Nd5 Cu1 Se8",
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"spacegroup": 82
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{
"id": "jvasp-38560",
"created_at": "2022-09-04T14:37:48.856411Z",
"updated_at": "2022-09-04T14:37:48.856436Z",
"structure_string": "Nd2 Zn1 Ga1\n1.0\n0.000000 3.682969 3.682969\n3.682969 0.000000 3.682969\n3.682969 3.682969 0.000000\nNd Zn Ga\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Nd\n0.750000 0.750000 0.750000 Zn\n0.250000 0.250000 0.250000 Ga\n",
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{
"id": "jvasp-102966",
"created_at": "2022-09-04T14:36:48.056978Z",
"updated_at": "2022-09-04T14:36:48.057000Z",
"structure_string": "Pa3 Hg1\n1.0\n4.640107 -0.000000 0.000000\n-0.000000 4.640107 -0.000000\n-0.000000 -0.000000 4.640107\nPa Hg\n3 1\ndirect\n0.000000 0.500000 0.500000 Pa\n0.500000 0.000000 0.500000 Pa\n0.500000 0.500000 0.000000 Pa\n0.000000 0.000000 0.000000 Hg\n",
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{
"id": "jvasp-39959",
"created_at": "2022-09-04T14:37:53.207449Z",
"updated_at": "2022-09-04T14:37:53.207477Z",
"structure_string": "Ac2 N2\n1.0\n2.150002 -3.723912 0.000000\n2.150002 3.723912 0.000000\n0.000000 -0.000000 6.239001\nAc N\n2 2\ndirect\n0.333333 0.666667 0.982491 Ac\n0.666667 0.333333 0.482491 Ac\n0.333333 0.666667 0.392495 N\n0.666667 0.333333 0.892495 N\n",
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},
{
"id": "jvasp-79527",
"created_at": "2022-09-04T14:36:43.163128Z",
"updated_at": "2022-09-04T14:36:43.163159Z",
"structure_string": "Sn2 S2\n1.0\n-2.954018 -2.979371 0.576558\n2.905345 -2.877846 0.015514\n-0.628868 -0.602968 5.942405\nSn S\n2 2\ndirect\n0.710844 0.750011 0.755539 Sn\n0.289157 0.249990 0.244461 Sn\n0.839089 0.750006 0.297605 S\n0.160911 0.249995 0.702396 S\n",
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{
"id": "jvasp-98873",
"created_at": "2022-09-04T14:35:40.992739Z",
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"structure_string": "Fe4 Te4 S8 N8 Cl20\n1.0\n7.308607 0.000000 -0.946326\n0.000000 12.148112 0.000000\n-0.003109 0.000000 12.377628\nFe Te S N Cl\n4 4 8 8 20\ndirect\n0.727501 0.857004 0.461605 Fe\n0.272500 0.357004 0.038395 Fe\n0.272500 0.142996 0.538395 Fe\n0.727500 0.642995 0.961605 Fe\n0.135034 0.939738 0.261077 Te\n0.864966 0.439738 0.238923 Te\n0.864966 0.060262 0.738923 Te\n0.135034 0.560262 0.761077 Te\n0.378838 0.018712 0.158175 S\n0.705945 0.196730 0.914800 S\n0.705945 0.303269 0.414800 S\n0.621163 0.518712 0.341825 S\n0.294055 0.696730 0.585200 S\n0.378838 0.481288 0.658175 S\n0.621162 0.981288 0.841825 S\n0.294055 0.803269 0.085200 S\n0.596677 0.085985 0.920593 N\n0.156478 0.694342 0.671697 N\n0.156478 0.805658 0.171697 N\n0.843522 0.194342 0.828303 N\n0.843522 0.305658 0.328303 N\n0.403323 0.585985 0.579407 N\n0.403323 0.914015 0.079407 N\n0.596677 0.414015 0.420593 N\n0.266300 0.328468 0.861165 Cl\n0.862006 0.496610 0.648960 Cl\n0.467352 0.796574 0.372536 Cl\n0.945433 0.762529 0.396834 Cl\n0.733700 0.828468 0.638835 Cl\n0.236859 0.968362 0.570570 Cl\n0.763141 0.468362 0.929430 Cl\n0.945433 0.737471 0.896834 Cl\n0.236860 0.531638 0.070570 Cl\n0.763141 0.031638 0.429430 Cl\n0.733701 0.671531 0.138835 Cl\n0.137994 0.503390 0.351040 Cl\n0.862006 0.003390 0.148960 Cl\n0.266300 0.171532 0.361165 Cl\n0.054568 0.262529 0.103165 Cl\n0.054568 0.237471 0.603165 Cl\n0.137994 0.996610 0.851040 Cl\n0.532649 0.203426 0.627463 Cl\n0.467352 0.703426 0.872537 Cl\n0.532649 0.296574 0.127463 Cl\n",
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],
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"volume": 1098.9215706753798,
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"formula_full": "Fe4 Te4 S8 N8 Cl20",
"formula_reduced": "FeTeS2N2Cl5",
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}
]
}