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{
"id": "jvasp-299",
"created_at": "2022-09-04T14:37:39.922253Z",
"updated_at": "2022-09-04T14:37:39.922275Z",
"structure_string": "Sn4 Se4\n1.0\n4.213348 -0.000000 0.000000\n-0.000000 4.520400 0.000000\n0.000000 0.000000 11.778176\nSn Se\n4 4\ndirect\n0.750000 0.385714 0.620841 Sn\n0.250000 0.614286 0.379160 Sn\n0.250000 0.885714 0.879160 Sn\n0.750000 0.114286 0.120841 Sn\n0.750000 0.027771 0.355276 Se\n0.250000 0.972229 0.644724 Se\n0.250000 0.527771 0.144724 Se\n0.750000 0.472229 0.855276 Se\n",
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{
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"created_at": "2022-09-04T14:38:33.184176Z",
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"structure_string": "Ca2 Sn4 O8\n1.0\n6.039128 0.000000 -3.170620\n-1.664616 5.805183 -3.170620\n-0.279508 -0.370921 6.804340\nCa Sn O\n2 4 8\ndirect\n0.374999 0.625000 0.749999 Ca\n0.625000 0.375000 0.250000 Ca\n-0.000000 0.000000 0.500000 Sn\n-0.000000 0.500000 -0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.762579 0.787882 0.525160 O\n0.762724 0.237420 0.974839 O\n0.212117 0.237420 0.974839 O\n0.237420 0.212117 0.474839 O\n0.237419 0.762723 0.474839 O\n0.237277 0.762579 0.025160 O\n0.762580 0.237277 0.525161 O\n0.787882 0.762579 0.025160 O\n",
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"spacegroup": 227
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{
"id": "jvasp-102749",
"created_at": "2022-09-04T14:36:43.238147Z",
"updated_at": "2022-09-04T14:36:43.238159Z",
"structure_string": "Ge1 Sb2 Te4\n1.0\n4.265280 0.001723 13.490002\n2.083283 3.721901 13.490002\n0.002938 0.001723 14.148242\nGe Sb Te\n1 2 4\ndirect\n0.430179 0.430178 0.430179 Ge\n0.572375 0.572374 0.572375 Sb\n0.002323 0.002323 0.002323 Sb\n0.130852 0.130852 0.130852 Te\n0.864570 0.864568 0.864570 Te\n0.288569 0.288568 0.288569 Te\n0.711135 0.711133 0.711135 Te\n",
"nsites": 7,
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"elements": [
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],
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"density": 6.117729508793254,
"density_atomic": 0.031200735303430205,
"volume": 224.35368692193677,
"volume_molar": 19.301278323841064,
"formula_full": "Ge1 Sb2 Te4",
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"formula_anonymous": "AB2C4",
"energy_above_hull": 1.232537030952381,
"spacegroup": 160
},
{
"id": "jvasp-66504",
"created_at": "2022-09-04T14:36:06.526253Z",
"updated_at": "2022-09-04T14:36:06.526278Z",
"structure_string": "Ba4 Cd1 W1\n1.0\n0.000000 4.822974 4.822974\n4.822974 -0.000000 4.822974\n4.822974 4.822974 0.000000\nBa Cd W\n4 1 1\ndirect\n0.122688 0.625771 0.625771 Ba\n0.625771 0.625771 0.625771 Ba\n0.625771 0.122688 0.625771 Ba\n0.625771 0.625771 0.122688 Ba\n0.250000 0.250000 0.250000 Cd\n0.000000 0.000000 0.000000 W\n",
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"elements": [
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"density": 6.257750680924993,
"density_atomic": 0.026740929104561103,
"volume": 224.3751507862381,
"volume_molar": 22.520312351349173,
"formula_full": "Ba4 Cd1 W1",
"formula_reduced": "Ba4CdW",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-47757",
"created_at": "2022-09-04T14:38:15.458231Z",
"updated_at": "2022-09-04T14:38:15.458241Z",
"structure_string": "Li12 Mn2 O9\n1.0\n5.581025 -0.006024 -0.007302\n2.646840 5.018282 -0.001231\n0.397448 0.142185 8.006728\nLi Mn O\n12 2 9\ndirect\n0.698927 0.943935 0.919488 Li\n0.069128 0.332818 0.396341 Li\n0.621887 0.075905 0.403310 Li\n0.716323 0.297393 0.069138 Li\n0.035705 0.621186 0.086592 Li\n0.680546 0.375797 0.582564 Li\n0.294704 0.059949 0.077995 Li\n0.999718 0.028162 0.772438 Li\n0.027935 0.961289 0.260207 Li\n0.343602 0.936483 0.571128 Li\n0.949483 0.708873 0.583973 Li\n0.366264 0.677729 0.917930 Li\n0.621102 0.669974 0.273670 Mn\n0.303749 0.329751 0.757373 Mn\n0.638043 0.039098 0.669291 O\n0.918096 0.708756 0.349336 O\n0.343840 0.006914 0.322079 O\n0.020810 0.960659 0.008415 O\n0.649019 0.675361 0.036593 O\n0.283581 0.667198 0.683215 O\n0.745639 0.312264 0.325559 O\n0.385276 0.322319 0.979966 O\n0.044163 0.299812 0.634033 O\n",
"nsites": 23,
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"elements": [
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"O"
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"volume": 224.38614996991828,
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"formula_full": "Li12 Mn2 O9",
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"formula_anonymous": "A2B9C12",
"energy_above_hull": 2.045596347076461,
"spacegroup": 1
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{
"id": "jvasp-2727",
"created_at": "2022-09-04T14:36:58.324356Z",
"updated_at": "2022-09-04T14:36:58.324366Z",
"structure_string": "Al2 Cu2 Te4\n1.0\n5.551276 0.000000 -2.507414\n-1.132555 5.434518 -2.507414\n0.011690 0.014379 7.424699\nAl Cu Te\n2 2 4\ndirect\n0.750000 0.250000 0.500001 Al\n0.500000 0.500000 0.000001 Al\n0.250000 0.750000 0.500001 Cu\n0.000000 0.000000 0.000000 Cu\n0.367434 0.375000 0.250000 Te\n0.125000 0.632566 0.750000 Te\n0.625000 0.117434 0.750001 Te\n0.882566 0.875000 0.250001 Te\n",
"nsites": 8,
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"Te"
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"density_atomic": 0.03565183523611135,
"volume": 224.3923755121837,
"volume_molar": 16.89153088506434,
"formula_full": "Al2 Cu2 Te4",
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"formula_anonymous": "ABC2",
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"spacegroup": 122
},
{
"id": "jvasp-63289",
"created_at": "2022-09-04T14:36:05.702985Z",
"updated_at": "2022-09-04T14:36:05.703000Z",
"structure_string": "B8 Mo8 Ru4\n1.0\n3.101267 0.000000 0.000000\n0.000000 7.531605 0.000000\n0.000000 0.000000 9.607321\nB Mo Ru\n8 8 4\ndirect\n0.000000 0.387644 0.040599 B\n0.000000 0.612357 0.959401 B\n0.500001 0.887644 0.459401 B\n0.500001 0.112356 0.540599 B\n0.000000 0.379218 0.232571 B\n0.000000 0.620783 0.767429 B\n0.500001 0.879218 0.267429 B\n0.500001 0.120782 0.732571 B\n0.500001 0.579448 0.139106 Mo\n0.500001 0.420552 0.860893 Mo\n0.000000 0.079448 0.360894 Mo\n0.000000 0.920553 0.639106 Mo\n0.000000 0.306734 0.629771 Mo\n0.500001 0.193266 0.129771 Mo\n0.000000 0.693266 0.370229 Mo\n0.500001 0.806735 0.870229 Mo\n0.500001 0.382434 0.392729 Ru\n0.000000 0.882434 0.107271 Ru\n0.000000 0.117566 0.892729 Ru\n0.500001 0.617567 0.607271 Ru\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"density": 9.311082135978502,
"density_atomic": 0.08912529924812367,
"volume": 224.40317360753272,
"volume_molar": 6.756937492276395,
"formula_full": "B8 Mo8 Ru4",
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"formula_anonymous": "AB2C2",
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"spacegroup": 58
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{
"id": "jvasp-66037",
"created_at": "2022-09-04T14:35:49.077342Z",
"updated_at": "2022-09-04T14:35:49.077370Z",
"structure_string": "Ba4 Si1 Ni1\n1.0\n-0.000000 4.823292 4.823292\n4.823292 -0.000000 4.823292\n4.823292 4.823292 -0.000000\nBa Si Ni\n4 1 1\ndirect\n0.124128 0.625290 0.625290 Ba\n0.625290 0.625290 0.625290 Ba\n0.625290 0.124128 0.625290 Ba\n0.625290 0.625290 0.124128 Ba\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Ni\n",
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"volume": 224.41953584982747,
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"formula_full": "Ba4 Si1 Ni1",
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"spacegroup": 216
},
{
"id": "jvasp-90857",
"created_at": "2022-09-04T14:35:49.505636Z",
"updated_at": "2022-09-04T14:35:49.505651Z",
"structure_string": "Ge4 Te4\n1.0\n0.000000 4.247010 -0.000000\n0.000000 -0.000000 4.345125\n12.161325 0.000000 0.000000\nGe Te\n4 4\ndirect\n0.250000 0.203498 0.634647 Ge\n0.250000 0.296502 0.134647 Ge\n0.750000 0.796503 0.365353 Ge\n0.750000 0.703499 0.865354 Ge\n0.250000 0.254638 0.873884 Te\n0.250000 0.245362 0.373884 Te\n0.750000 0.745363 0.126116 Te\n0.750000 0.754639 0.626117 Te\n",
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"density_atomic": 0.03564704496739126,
"volume": 224.42252947805733,
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"formula_full": "Ge4 Te4",
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{
"id": "jvasp-48505",
"created_at": "2022-09-04T14:35:48.028431Z",
"updated_at": "2022-09-04T14:35:48.028458Z",
"structure_string": "Mn6 O2 F10\n1.0\n-4.703769 4.703769 3.213362\n0.104038 4.820842 -3.232938\n-4.820842 -0.104038 -3.232938\nMn O F\n6 2 10\ndirect\n0.844886 0.672705 0.672705 Mn\n0.652973 0.342045 0.342045 Mn\n0.318145 0.656562 0.656562 Mn\n0.175082 0.339030 0.339030 Mn\n0.496745 0.998469 0.998469 Mn\n0.997255 0.984435 0.984435 Mn\n0.048299 0.756202 0.756202 O\n0.363367 0.444908 0.444908 O\n0.677085 0.637782 0.035574 F\n0.336074 0.976460 0.360988 F\n0.700186 0.105099 0.105099 F\n0.968860 0.228787 0.228787 F\n0.677085 0.035574 0.637782 F\n0.309492 0.879475 0.879475 F\n0.336074 0.360988 0.976460 F\n0.989111 0.300054 0.695071 F\n0.620165 0.586354 0.586354 F\n0.989111 0.695071 0.300054 F\n",
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"formula_full": "Mn6 O2 F10",
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"formula_anonymous": "AB3C5",
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"spacegroup": 8
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{
"id": "jvasp-9729",
"created_at": "2022-09-04T14:37:06.966995Z",
"updated_at": "2022-09-04T14:37:06.967005Z",
"structure_string": "Sr4 Zn4 O8\n1.0\n3.358940 0.000000 0.000000\n-0.000000 5.866866 0.000000\n0.000000 0.000000 11.389466\nSr Zn O\n4 4 8\ndirect\n0.250000 0.318993 0.632969 Sr\n0.750000 0.681008 0.367032 Sr\n0.250000 0.818993 0.867032 Sr\n0.750000 0.181008 0.132968 Sr\n0.750000 0.805983 0.628106 Zn\n0.750000 0.305983 0.871895 Zn\n0.250000 0.194018 0.371895 Zn\n0.250000 0.694018 0.128106 Zn\n0.250000 0.238797 0.961222 O\n0.750000 0.761204 0.038778 O\n0.250000 0.738797 0.538778 O\n0.750000 0.261204 0.461222 O\n0.250000 0.441000 0.241205 O\n0.750000 0.059001 0.741205 O\n0.250000 0.941000 0.258795 O\n0.750000 0.559001 0.758795 O\n",
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"formula_full": "Sr4 Zn4 O8",
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"spacegroup": 62
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{
"id": "jvasp-2295",
"created_at": "2022-09-04T14:36:59.882103Z",
"updated_at": "2022-09-04T14:36:59.882127Z",
"structure_string": "Ga2 Cu2 Te4\n1.0\n5.543959 0.000000 -2.499912\n-1.127275 5.428143 -2.499912\n0.018441 0.022664 7.438164\nGa Cu Te\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Ga\n0.750000 0.249999 0.500000 Ga\n0.000000 0.000000 0.000000 Cu\n0.250000 0.749999 0.500000 Cu\n0.363125 0.375000 0.250000 Te\n0.125000 0.636874 0.750000 Te\n0.625000 0.113124 0.750000 Te\n0.886876 0.874999 0.250000 Te\n",
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"volume": 224.46788213217116,
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"formula_full": "Ga2 Cu2 Te4",
"formula_reduced": "GaCuTe2",
"formula_anonymous": "ABC2",
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"spacegroup": 122
}
]
}