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{
"id": "jvasp-92580",
"created_at": "2022-09-04T14:36:12.255543Z",
"updated_at": "2022-09-04T14:36:12.255563Z",
"structure_string": "Sn1 C1 Cl3\n1.0\n4.805276 0.358761 0.187446\n0.193766 4.814752 0.187446\n0.346662 0.358761 4.796419\nSn C Cl\n1 1 3\ndirect\n0.509168 0.509166 0.509168 Sn\n0.931999 0.931997 0.932000 C\n-0.004512 0.536858 -0.004512 Cl\n-0.004512 -0.004512 0.536858 Cl\n0.536858 -0.004512 -0.004512 Cl\n",
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{
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"structure_string": "Nd1 Si3 Ru1\n1.0\n4.260769 0.000000 0.000000\n0.000000 4.260769 0.000000\n-2.130384 -2.130384 4.985969\nNd Si Ru\n1 3 1\ndirect\n0.998491 0.998491 0.996982 Nd\n0.419803 0.419803 0.839605 Si\n0.760117 0.260117 0.520232 Si\n0.260117 0.760117 0.520232 Si\n0.655476 0.655476 0.310950 Ru\n",
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"volume": 90.51604144347932,
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"formula_full": "Nd1 Si3 Ru1",
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{
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"structure_string": "Tb1 Co1 Si3\n1.0\n4.093345 0.000000 0.000000\n0.000000 4.093345 -0.000000\n-2.046672 -2.046672 4.774165\nTb Co Si\n1 1 3\ndirect\n0.003516 0.003516 0.007032 Tb\n0.660728 0.660728 0.321458 Co\n0.428666 0.428666 0.857332 Si\n0.761044 0.261045 0.522090 Si\n0.261045 0.761044 0.522090 Si\n",
"nsites": 5,
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"elements": [
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"density": 6.2714407890245525,
"density_atomic": 0.06250516125829311,
"volume": 79.99339413489804,
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"formula_full": "Tb1 Co1 Si3",
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"spacegroup": 107
},
{
"id": "jvasp-92583",
"created_at": "2022-09-04T14:36:20.916880Z",
"updated_at": "2022-09-04T14:36:20.916903Z",
"structure_string": "Fe1 N2 Cl2\n1.0\n0.000000 0.000000 -3.417613\n-3.511879 -3.306861 0.000000\n-3.511879 3.306861 0.000000\nFe N Cl\n1 2 2\ndirect\n0.000000 0.500000 0.500000 Fe\n0.000000 0.743363 0.743363 N\n0.000000 0.256637 0.256637 N\n0.500000 0.739156 0.260844 Cl\n0.500000 0.260844 0.739156 Cl\n",
"nsites": 5,
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"elements": [
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"chemical_system": "Cl-Fe-N",
"density": 3.2375151010778325,
"density_atomic": 0.06298855440286655,
"volume": 79.37950072676148,
"volume_molar": 9.560690536701598,
"formula_full": "Fe1 N2 Cl2",
"formula_reduced": "Fe(NCl)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 65
},
{
"id": "jvasp-92584",
"created_at": "2022-09-04T14:36:21.218510Z",
"updated_at": "2022-09-04T14:36:21.218546Z",
"structure_string": "Cu1 Br2 N2\n1.0\n0.234046 0.000000 3.873134\n-3.471218 3.733911 0.130056\n-3.471218 -3.733911 0.130056\nCu Br N\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.633612 0.265597 0.265597 Br\n0.366389 0.734403 0.734403 Br\n0.000001 0.251963 0.748038 N\n0.000001 0.748038 0.251963 N\n",
"nsites": 5,
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"elements": [
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"Br",
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"density": 4.147988324275872,
"density_atomic": 0.049687766926535225,
"volume": 100.62839023119398,
"volume_molar": 12.119966608489182,
"formula_full": "Cu1 Br2 N2",
"formula_reduced": "Cu(BrN)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.392995032,
"spacegroup": 12
},
{
"id": "jvasp-92585",
"created_at": "2022-09-04T14:36:21.978649Z",
"updated_at": "2022-09-04T14:36:21.978665Z",
"structure_string": "Sr1 Co2 Si2\n1.0\n3.958704 -0.000000 0.000000\n0.000000 3.958704 0.000000\n-1.979352 -1.979352 5.345828\nSr Co Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.750000 0.500000 Co\n0.750000 0.250000 0.500000 Co\n0.645280 0.645280 0.290563 Si\n0.354719 0.354719 0.709438 Si\n",
"nsites": 5,
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"elements": [
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"density": 5.186340918874401,
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"volume": 83.77627405448129,
"volume_molar": 10.090250294088445,
"formula_full": "Sr1 Co2 Si2",
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},
{
"id": "jvasp-92586",
"created_at": "2022-09-04T14:36:22.380398Z",
"updated_at": "2022-09-04T14:36:22.380424Z",
"structure_string": "Mn1 Cl2 O2\n1.0\n-0.229038 0.000000 -3.382350\n-3.358641 -3.473294 0.243274\n-3.358641 3.473294 0.243274\nMn Cl O\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.502118 0.239660 0.239660 Cl\n0.497885 0.760340 0.760340 Cl\n0.000001 0.763185 0.236815 O\n0.000001 0.236815 0.763185 O\n",
"nsites": 5,
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"volume": 79.3009869461944,
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"formula_full": "Mn1 Cl2 O2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 65
},
{
"id": "jvasp-92587",
"created_at": "2022-09-04T14:36:31.099503Z",
"updated_at": "2022-09-04T14:36:31.099538Z",
"structure_string": "Co1 B2 Mo2\n1.0\n0.000000 0.000000 3.176044\n-3.563669 2.283478 1.588022\n-3.563669 -2.283478 1.588022\nCo B Mo\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Co\n0.499998 0.297252 0.702749 B\n0.499998 0.702749 0.297252 B\n0.200845 0.299155 0.299155 Mo\n0.799152 0.700846 0.700846 Mo\n",
"nsites": 5,
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"elements": [
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"density": 8.751885201286601,
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"volume": 51.690495705746216,
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"formula_full": "Co1 B2 Mo2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 71
},
{
"id": "jvasp-92588",
"created_at": "2022-09-04T14:36:31.990982Z",
"updated_at": "2022-09-04T14:36:31.991015Z",
"structure_string": "Sr1 Si3 Ni1\n1.0\n4.229973 0.000000 -0.000000\n-0.000000 4.229973 -0.000000\n-2.114987 -2.114987 4.909828\nSr Si Ni\n1 3 1\ndirect\n0.598860 0.598860 0.197721 Sr\n0.002777 0.002777 0.005554 Si\n0.849714 0.349715 0.699431 Si\n0.349715 0.849714 0.699431 Si\n0.244632 0.244632 0.489264 Ni\n",
"nsites": 5,
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"density": 4.358230943271843,
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"volume": 87.84993992186752,
"volume_molar": 10.580894079340593,
"formula_full": "Sr1 Si3 Ni1",
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"formula_anonymous": "ABC3",
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"spacegroup": 107
},
{
"id": "jvasp-92589",
"created_at": "2022-09-04T14:36:31.769406Z",
"updated_at": "2022-09-04T14:36:31.769425Z",
"structure_string": "Pr1 Fe1 Ge3\n1.0\n4.346159 0.000000 0.000000\n0.000000 4.346159 0.000000\n-2.173079 -2.173079 5.005083\nPr Fe Ge\n1 1 3\ndirect\n0.997764 0.997764 0.995529 Pr\n0.665746 0.665746 0.331492 Fe\n0.439643 0.439643 0.879285 Ge\n0.753923 0.253923 0.507846 Ge\n0.253923 0.753923 0.507846 Ge\n",
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},
{
"id": "jvasp-92590",
"created_at": "2022-09-04T14:36:34.334238Z",
"updated_at": "2022-09-04T14:36:34.334259Z",
"structure_string": "Nd1 Si2 Ir2\n1.0\n4.249669 0.000000 0.000000\n0.000000 4.249669 0.000000\n-2.124833 -2.124833 5.004193\nNd Si Ir\n1 2 2\ndirect\n0.017996 0.017996 0.035994 Nd\n0.768002 0.268002 0.536003 Si\n0.268002 0.768002 0.536003 Si\n0.650353 0.650353 0.300706 Ir\n0.385647 0.385647 0.771292 Ir\n",
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"volume": 90.37415731375887,
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{
"id": "jvasp-92591",
"created_at": "2022-09-04T14:36:35.614970Z",
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"structure_string": "Nd1 Co1 Si3\n1.0\n4.166075 -0.000000 0.000000\n-0.000000 4.166075 0.000000\n-2.083038 -2.083038 4.819578\nNd Co Si\n1 1 3\ndirect\n0.004224 0.004224 0.008449 Nd\n0.662265 0.662265 0.324529 Co\n0.427608 0.427608 0.855215 Si\n0.760453 0.260452 0.520904 Si\n0.260452 0.760453 0.520904 Si\n",
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