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{
"id": "jvasp-21459",
"created_at": "2022-09-04T14:38:34.339807Z",
"updated_at": "2022-09-04T14:38:34.339836Z",
"structure_string": "Nb6 Co2 S12\n1.0\n2.896823 -5.017444 0.000000\n2.896823 5.017444 -0.000000\n-0.000000 -0.000000 11.667138\nNb Co S\n6 2 12\ndirect\n0.333333 0.666666 0.004154 Nb\n0.666666 0.333333 0.504154 Nb\n0.333333 0.666666 0.495846 Nb\n0.000000 0.000000 0.000000 Nb\n0.666666 0.333333 0.995846 Nb\n0.000000 0.000000 0.500000 Nb\n0.666666 0.333333 0.250000 Co\n0.333333 0.666666 0.750000 Co\n0.331556 0.335572 0.636037 S\n0.668443 0.664427 0.136037 S\n0.995983 0.331556 0.136037 S\n0.664427 0.995983 0.636037 S\n0.335572 0.004016 0.136037 S\n0.668443 0.004016 0.363963 S\n0.331556 0.995983 0.863964 S\n0.004016 0.668443 0.636037 S\n0.664427 0.668443 0.863964 S\n0.004016 0.335572 0.863964 S\n0.335572 0.331556 0.363963 S\n0.995983 0.664427 0.363963 S\n",
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{
"id": "jvasp-9831",
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"updated_at": "2022-09-04T14:38:34.338970Z",
"structure_string": "Zn4 Fe4 O8\n1.0\n3.014382 -0.054479 -0.020586\n-1.280678 -7.814727 0.028831\n-1.314013 0.229709 -8.090007\nZn Fe O\n4 4 8\ndirect\n0.413674 0.052696 0.295718 Zn\n0.590523 0.927221 0.732476 Zn\n0.839124 0.735379 0.100482 Zn\n0.165027 0.244534 0.927723 Zn\n0.357762 0.305399 0.597452 Fe\n0.816887 0.404223 0.266596 Fe\n0.187238 0.575696 0.761606 Fe\n0.646396 0.674524 0.430753 Fe\n0.225915 0.736187 0.574839 O\n0.681347 0.394149 0.820555 O\n0.322802 0.585766 0.207653 O\n0.778237 0.243735 0.453365 O\n0.156980 0.086865 0.743304 O\n0.231508 0.246648 0.159227 O\n-0.152792 0.893050 0.284899 O\n0.772605 0.733265 0.868976 O\n",
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"volume": 191.3368228647376,
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"formula_full": "Zn4 Fe4 O8",
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"spacegroup": 2
},
{
"id": "jvasp-31060",
"created_at": "2022-09-04T14:38:34.333991Z",
"updated_at": "2022-09-04T14:38:34.334011Z",
"structure_string": "Er10 Sn6\n1.0\n4.416057 -7.648835 -0.000000\n4.416057 7.648835 0.000000\n0.000000 0.000000 6.455076\nEr Sn\n10 6\ndirect\n0.000001 0.762639 0.750000 Er\n0.000000 0.237361 0.250000 Er\n0.762640 0.762640 0.250000 Er\n0.762639 0.000001 0.750000 Er\n0.237361 0.237361 0.750000 Er\n0.237361 0.000000 0.250000 Er\n0.333333 0.666667 0.500000 Er\n0.666667 0.333333 0.000000 Er\n0.666667 0.333333 0.500000 Er\n0.333333 0.666667 0.000000 Er\n0.394641 0.000000 0.750000 Sn\n0.394641 0.394641 0.250000 Sn\n0.000000 0.605359 0.250000 Sn\n0.000000 0.394641 0.750000 Sn\n0.605360 0.605360 0.750000 Sn\n0.605359 0.000000 0.250000 Sn\n",
"nsites": 16,
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"density": 9.081317244419038,
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"volume": 436.0751294548957,
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"formula_full": "Er10 Sn6",
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"formula_anonymous": "A3B5",
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"spacegroup": 193
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{
"id": "jvasp-57276",
"created_at": "2022-09-04T14:38:34.329495Z",
"updated_at": "2022-09-04T14:38:34.329520Z",
"structure_string": "Si4 O8\n1.0\n4.820529 -0.003402 1.560058\n1.598101 6.420980 1.997864\n0.005035 -0.291411 6.905753\nSi O\n4 8\ndirect\n0.350897 0.949218 0.742519 Si\n0.649102 0.050783 0.257480 Si\n0.850897 0.742520 0.949217 Si\n0.149102 0.257480 0.050782 Si\n0.926161 0.137893 0.227222 O\n0.750000 0.838988 0.161012 O\n0.249999 0.161013 0.838987 O\n-0.000000 0.500000 -0.000000 O\n0.573837 0.772778 0.862107 O\n0.073837 0.862107 0.772777 O\n0.500000 0.000000 0.500000 O\n0.426161 0.227222 0.137893 O\n",
"nsites": 12,
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"elements": [
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"volume": 215.81751857955223,
"volume_molar": 10.830695627999823,
"formula_full": "Si4 O8",
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"spacegroup": 15
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{
"id": "jvasp-59132",
"created_at": "2022-09-04T14:38:34.329057Z",
"updated_at": "2022-09-04T14:38:34.329086Z",
"structure_string": "Tb6 Ga2 O12\n1.0\n5.461640 0.000000 -0.000000\n-0.000000 6.972514 -1.590957\n0.000000 0.007873 7.151715\nTb Ga O\n6 2 12\ndirect\n0.530689 0.298096 0.087673 Tb\n0.530689 0.912326 0.701904 Tb\n0.030689 0.087673 0.298096 Tb\n0.578115 0.397508 0.602492 Tb\n0.078115 0.602491 0.397508 Tb\n0.030689 0.701903 0.912327 Tb\n0.000696 0.192871 0.807129 Ga\n0.500696 0.807128 0.192871 Ga\n0.321631 0.894987 0.421523 O\n0.821631 0.105012 0.578477 O\n0.836924 0.783560 0.216439 O\n0.803570 0.356136 0.323636 O\n0.303570 0.643863 0.676364 O\n0.803570 0.676364 0.643863 O\n0.303570 0.323635 0.356137 O\n0.857944 0.038216 0.961784 O\n0.357944 0.961783 0.038216 O\n0.336924 0.216439 0.783561 O\n0.821631 0.421523 0.894988 O\n0.321631 0.578476 0.105012 O\n",
"nsites": 20,
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"elements": [
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"Ga",
"O"
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"density": 7.832806697649162,
"density_atomic": 0.07341727399846186,
"volume": 272.4154536222499,
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"formula_full": "Tb6 Ga2 O12",
"formula_reduced": "Tb3GaO6",
"formula_anonymous": "AB3C6",
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"spacegroup": 36
},
{
"id": "jvasp-34138",
"created_at": "2022-09-04T14:38:34.327907Z",
"updated_at": "2022-09-04T14:38:34.327943Z",
"structure_string": "Mo2 S4\n1.0\n-1.433372 2.851595 0.000000\n0.000000 0.000003 -12.473331\n-1.752936 -2.667158 0.000000\nMo S\n2 4\ndirect\n0.333332 0.750000 0.666643 Mo\n0.666667 0.250000 0.333358 Mo\n0.333338 0.375598 0.666700 S\n0.666661 0.875600 0.333302 S\n0.666661 0.624400 0.333302 S\n0.333338 0.124402 0.666699 S\n",
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"elements": [
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"density": 4.831195860382321,
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"volume": 110.03589838712415,
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"formula_full": "Mo2 S4",
"formula_reduced": "MoS2",
"formula_anonymous": "AB2",
"energy_above_hull": 2.5746886333333325,
"spacegroup": 194
},
{
"id": "jvasp-20331",
"created_at": "2022-09-04T14:38:34.322117Z",
"updated_at": "2022-09-04T14:38:34.322131Z",
"structure_string": "Sb8 Au4\n1.0\n6.790863 0.000000 -0.000000\n0.000000 6.790863 0.000000\n0.000000 -0.000000 6.790863\nSb Au\n8 4\ndirect\n0.375942 0.124058 0.875942 Sb\n0.124058 0.875942 0.375942 Sb\n0.875942 0.375942 0.124058 Sb\n0.624058 0.624058 0.624058 Sb\n0.375942 0.375942 0.375942 Sb\n0.124058 0.624058 0.875942 Sb\n0.875942 0.124058 0.624058 Sb\n0.624058 0.875942 0.124058 Sb\n0.000000 0.500000 0.500000 Au\n0.500000 0.500000 0.000000 Au\n0.500000 0.000000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n",
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"elements": [
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"density": 9.342580582805404,
"density_atomic": 0.03831830932675273,
"volume": 313.16621768648724,
"volume_molar": 15.716092034873563,
"formula_full": "Sb8 Au4",
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"spacegroup": 205
},
{
"id": "jvasp-59756",
"created_at": "2022-09-04T14:38:34.321188Z",
"updated_at": "2022-09-04T14:38:34.321220Z",
"structure_string": "Zn4 Pd2 O8\n1.0\n5.294693 0.000000 3.056893\n1.764897 4.991885 3.056893\n0.000000 -0.000000 6.113786\nZn Pd O\n4 2 8\ndirect\n0.500000 0.500000 0.500000 Zn\n0.500000 0.500000 -0.000000 Zn\n0.500000 -0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.875000 0.874999 0.875000 Pd\n0.125000 0.125000 0.125000 Pd\n0.740836 0.740835 0.740835 O\n0.259165 0.259164 0.722505 O\n0.259165 0.722504 0.259164 O\n0.722505 0.259164 0.259165 O\n0.740835 0.277495 0.740836 O\n0.277495 0.740835 0.740836 O\n0.259165 0.259164 0.259165 O\n0.740836 0.740835 0.277495 O\n",
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"density": 6.191128242402306,
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"volume": 161.59041210769558,
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"formula_full": "Zn4 Pd2 O8",
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"formula_anonymous": "AB2C4",
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{
"id": "jvasp-16404",
"created_at": "2022-09-04T14:38:34.320570Z",
"updated_at": "2022-09-04T14:38:34.320597Z",
"structure_string": "Tm3 Mg3 Ga3\n1.0\n3.582491 -6.205055 -0.000000\n3.582491 6.205055 0.000000\n-0.000000 -0.000000 4.359013\nTm Mg Ga\n3 3 3\ndirect\n0.425909 -0.000000 0.000000 Tm\n0.574091 0.574091 0.000000 Tm\n-0.000000 0.425909 0.000000 Tm\n0.755510 -0.000000 0.500000 Mg\n0.244490 0.244490 0.500000 Mg\n-0.000000 0.755510 0.500000 Mg\n0.666667 0.333333 0.500000 Ga\n0.333333 0.666667 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n",
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"formula_full": "Tm3 Mg3 Ga3",
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"spacegroup": 189
},
{
"id": "jvasp-20952",
"created_at": "2022-09-04T14:38:34.320169Z",
"updated_at": "2022-09-04T14:38:34.320206Z",
"structure_string": "Li2 Zr1 F6\n1.0\n2.490358 -4.313428 0.000000\n2.490358 4.313428 0.000000\n-0.000000 0.000000 4.671160\nLi Zr F\n2 1 6\ndirect\n0.666667 0.333333 0.500000 Li\n0.333333 0.666667 0.500000 Li\n0.000000 0.000000 0.000000 Zr\n0.668956 0.668956 0.256949 F\n0.331045 0.000000 0.256949 F\n0.331045 0.331045 0.743051 F\n0.000000 0.668956 0.743051 F\n0.668956 0.000000 0.743051 F\n0.000000 0.331045 0.256949 F\n",
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{
"id": "jvasp-57275",
"created_at": "2022-09-04T14:38:34.319272Z",
"updated_at": "2022-09-04T14:38:34.319303Z",
"structure_string": "Tl2 In10 S14\n1.0\n0.000000 9.220332 -0.011768\n3.941399 0.000000 0.000000\n0.000000 -3.720690 -17.114957\nTl In S\n2 10 14\ndirect\n0.974213 0.250000 0.274780 Tl\n0.025787 0.750000 0.725221 Tl\n0.565864 0.250000 0.119583 In\n0.476509 0.750000 0.397466 In\n0.827652 0.250000 0.467548 In\n0.319705 0.250000 0.188858 In\n0.680295 0.750000 0.811143 In\n0.434136 0.750000 0.880417 In\n0.854883 0.750000 0.045853 In\n0.523491 0.250000 0.602534 In\n0.145117 0.250000 0.954148 In\n0.172348 0.750000 0.532453 In\n0.739684 0.250000 0.728119 S\n0.335718 0.750000 0.006670 S\n0.614995 0.250000 0.347203 S\n0.385005 0.750000 0.652797 S\n0.035785 0.250000 0.588909 S\n0.742895 0.750000 0.172456 S\n0.964215 0.750000 0.411091 S\n0.669641 0.750000 0.532994 S\n0.056912 0.250000 0.090154 S\n0.664282 0.250000 0.993331 S\n0.330359 0.250000 0.467007 S\n0.257105 0.250000 0.827544 S\n0.260316 0.750000 0.271881 S\n0.943088 0.750000 0.909846 S\n",
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],
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"volume": 622.1473521651666,
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},
{
"id": "jvasp-21629",
"created_at": "2022-09-04T14:38:34.315104Z",
"updated_at": "2022-09-04T14:38:34.315129Z",
"structure_string": "Sb4 Te4 Pd4\n1.0\n6.653619 -0.000000 0.000000\n-0.000000 6.653619 0.000000\n-0.000000 0.000000 6.653619\nSb Te Pd\n4 4 4\ndirect\n0.626873 0.626873 0.626873 Sb\n0.873127 0.373127 0.126873 Sb\n0.126873 0.873127 0.373127 Sb\n0.373127 0.126873 0.873127 Sb\n0.373933 0.373933 0.373933 Te\n0.126067 0.626067 0.873933 Te\n0.873933 0.126067 0.626067 Te\n0.626067 0.873933 0.126067 Te\n0.004631 0.004631 0.004631 Pd\n0.495369 0.995369 0.504631 Pd\n0.504631 0.495369 0.995369 Pd\n0.995369 0.504631 0.495369 Pd\n",
"nsites": 12,
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],
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"density_atomic": 0.040738727566094556,
"volume": 294.5600100182606,
"volume_molar": 14.782348688308126,
"formula_full": "Sb4 Te4 Pd4",
"formula_reduced": "SbTePd",
"formula_anonymous": "ABC",
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"spacegroup": 198
}
]
}