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{
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"results": [
{
"id": "jvasp-22777",
"created_at": "2022-09-04T14:37:51.490088Z",
"updated_at": "2022-09-04T14:37:51.490115Z",
"structure_string": "Y2 Al20 Fe4\n1.0\n6.769007 -0.005798 -0.000000\n-0.846343 6.715892 0.000000\n-0.000000 0.000000 9.008442\nY Al Fe\n2 20 4\ndirect\n0.873607 0.126393 0.250000 Y\n0.126394 0.873607 0.750000 Y\n0.227838 0.227838 0.500000 Al\n0.772163 0.772162 0.000000 Al\n0.772163 0.772162 0.500000 Al\n0.227838 0.227838 0.000000 Al\n0.373527 0.626473 0.546319 Al\n0.626473 0.373527 0.046319 Al\n0.626473 0.373527 0.453681 Al\n0.156236 0.843764 0.097206 Al\n0.583734 0.863334 0.750000 Al\n0.843764 0.156236 0.902794 Al\n0.156236 0.843764 0.402794 Al\n0.781526 0.521587 0.750000 Al\n0.218474 0.478412 0.250000 Al\n0.521588 0.781525 0.250000 Al\n0.478413 0.218474 0.750000 Al\n0.136666 0.416267 0.750000 Al\n0.863335 0.583733 0.250000 Al\n0.416267 0.136666 0.250000 Al\n0.843764 0.156236 0.597206 Al\n0.373527 0.626473 0.953681 Al\n0.500000 -0.000000 0.000000 Fe\n0.500000 -0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n",
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"formula_full": "Y2 Al20 Fe4",
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{
"id": "jvasp-117510",
"created_at": "2022-09-04T14:38:53.081799Z",
"updated_at": "2022-09-04T14:38:53.081823Z",
"structure_string": "B3 Se1\n1.0\n3.206971 0.213475 -0.313636\n2.594817 -5.320563 -0.118506\n1.308966 -0.245294 -2.871864\nB Se\n3 1\ndirect\n0.049604 0.031462 0.120991 B\n0.744010 0.445681 0.566698 B\n-0.044225 0.133680 0.616773 B\n0.307427 0.620445 0.197936 Se\n",
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"elements": [
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],
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"density_atomic": 0.08250467238011622,
"volume": 48.48210270530094,
"volume_molar": 7.299151170802475,
"formula_full": "B3 Se1",
"formula_reduced": "B3Se",
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"spacegroup": 8
},
{
"id": "jvasp-79749",
"created_at": "2022-09-04T14:37:17.536436Z",
"updated_at": "2022-09-04T14:37:17.536456Z",
"structure_string": "Mg2 Ga2\n1.0\n3.226676 0.000000 -0.000000\n-1.613338 2.794384 0.000000\n0.000000 -0.000000 9.077525\nMg Ga\n2 2\ndirect\n0.333333 0.666666 0.639411 Mg\n0.666667 0.333333 0.360589 Mg\n0.666667 0.333333 0.886571 Ga\n0.333333 0.666666 0.113429 Ga\n",
"nsites": 4,
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"elements": [
"Mg",
"Ga"
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"density": 3.815288586467424,
"density_atomic": 0.048870985059063995,
"volume": 81.84815581608844,
"volume_molar": 12.32252788177243,
"formula_full": "Mg2 Ga2",
"formula_reduced": "MgGa",
"formula_anonymous": "AB",
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"spacegroup": 164
},
{
"id": "jvasp-114419",
"created_at": "2022-09-04T14:38:40.614198Z",
"updated_at": "2022-09-04T14:38:40.614220Z",
"structure_string": "Sc1 P1 Se1\n1.0\n4.790332 0.000000 -0.000000\n-2.395166 4.148550 0.000000\n0.000000 0.000000 3.392195\nSc P Se\n1 1 1\ndirect\n0.333332 0.666667 0.000000 Sc\n0.000000 0.000000 0.000000 P\n0.666665 0.333333 0.000000 Se\n",
"nsites": 3,
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"elements": [
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],
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"density": 3.815301040175319,
"density_atomic": 0.04450189477508416,
"volume": 67.41285995039583,
"volume_molar": 13.53232438851501,
"formula_full": "Sc1 P1 Se1",
"formula_reduced": "ScPSe",
"formula_anonymous": "ABC",
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"spacegroup": 187
},
{
"id": "jvasp-117844",
"created_at": "2022-09-04T14:38:50.430164Z",
"updated_at": "2022-09-04T14:38:50.430191Z",
"structure_string": "P2 Br1\n1.0\n3.463862 0.028744 -0.619293\n1.843688 -2.997070 0.008738\n1.489235 1.896562 -6.394541\nP Br\n2 1\ndirect\n0.705517 0.976541 0.621448 P\n0.279904 0.144135 0.417902 P\n-0.007347 0.060361 0.019770 Br\n",
"nsites": 3,
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"elements": [
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"density": 3.8153908164935073,
"density_atomic": 0.04859338816678952,
"volume": 61.73679410258345,
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"formula_full": "P2 Br1",
"formula_reduced": "P2Br",
"formula_anonymous": "AB2",
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"spacegroup": 12
},
{
"id": "jvasp-48221",
"created_at": "2022-09-04T14:38:10.003533Z",
"updated_at": "2022-09-04T14:38:10.003565Z",
"structure_string": "Li4 Fe4 O12\n1.0\n4.809011 -0.059093 0.035542\n2.348518 4.196968 -0.035542\n-0.729116 1.261195 9.468953\nLi Fe O\n4 4 12\ndirect\n0.993528 0.483665 0.998465 Li\n0.516336 0.006471 0.498465 Li\n0.641415 0.124871 0.002454 Li\n0.875129 0.358586 0.502454 Li\n0.084773 0.076383 0.249703 Fe\n0.418227 0.424813 0.250453 Fe\n0.575186 0.581774 0.750453 Fe\n0.923616 0.915228 0.749703 Fe\n0.726498 0.400577 0.138921 O\n0.899726 0.223224 0.861188 O\n0.776777 0.100273 0.361188 O\n0.421182 0.724363 0.357839 O\n0.599422 0.273503 0.638921 O\n0.342685 0.161326 0.138194 O\n0.081425 0.776457 0.142180 O\n0.275637 0.578819 0.857839 O\n0.661352 0.838818 0.862249 O\n0.161183 0.338648 0.362249 O\n0.223542 0.918577 0.642180 O\n0.838674 0.657317 0.638194 O\n",
"nsites": 20,
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 3.815508951176079,
"density_atomic": 0.10370401186704811,
"volume": 192.85656976936096,
"volume_molar": 5.807047048209262,
"formula_full": "Li4 Fe4 O12",
"formula_reduced": "LiFeO3",
"formula_anonymous": "ABC3",
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"spacegroup": 15
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{
"id": "jvasp-12112",
"created_at": "2022-09-04T14:36:05.450150Z",
"updated_at": "2022-09-04T14:36:05.450175Z",
"structure_string": "Sc2 Br2 O2\n1.0\n3.562931 0.000000 0.000000\n0.000000 3.963851 0.000000\n0.000000 0.000000 8.680819\nSc Br O\n2 2 2\ndirect\n0.250000 0.750000 0.607170 Sc\n0.750000 0.250000 0.392831 Sc\n0.750000 0.750000 0.834708 Br\n0.250000 0.250000 0.165292 Br\n0.750000 0.750000 0.467440 O\n0.250000 0.250000 0.532560 O\n",
"nsites": 6,
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"elements": [
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"Br",
"O"
],
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"density": 3.8157439294448987,
"density_atomic": 0.04894020862853652,
"volume": 122.59857830890944,
"volume_molar": 12.305098259202257,
"formula_full": "Sc2 Br2 O2",
"formula_reduced": "ScBrO",
"formula_anonymous": "ABC",
"energy_above_hull": 0.4749142849999999,
"spacegroup": 59
},
{
"id": "jvasp-52303",
"created_at": "2022-09-04T14:36:45.717848Z",
"updated_at": "2022-09-04T14:36:45.717871Z",
"structure_string": "Li2 Cu3 F8\n1.0\n5.066849 -0.131146 -0.089370\n2.388252 5.598382 0.187905\n2.170287 2.089211 5.458207\nLi Cu F\n2 3 8\ndirect\n0.655885 0.105635 0.052839 Li\n0.344116 0.894364 0.947160 Li\n0.000000 -0.000000 0.500000 Cu\n0.000000 0.500000 -0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.261557 0.162426 0.070019 F\n0.787425 0.414418 0.846249 F\n0.779902 0.357232 0.417873 F\n0.784354 0.933951 0.347850 F\n0.215647 0.066048 0.652150 F\n0.220099 0.642767 0.582127 F\n0.212576 0.585581 0.153751 F\n0.738444 0.837573 0.929981 F\n",
"nsites": 13,
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"Cu",
"F"
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"chemical_system": "Cu-F-Li",
"density": 3.815987226945332,
"density_atomic": 0.08379784124930487,
"volume": 155.13526131686405,
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"formula_full": "Li2 Cu3 F8",
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"formula_anonymous": "A2B3C8",
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"spacegroup": 2
},
{
"id": "jvasp-30564",
"created_at": "2022-09-04T14:37:08.822944Z",
"updated_at": "2022-09-04T14:37:08.822963Z",
"structure_string": "Ni1 S2\n1.0\n5.712542 -0.595537 -0.352725\n5.060181 2.717052 -0.352725\n5.060181 0.996522 2.552200\nNi S\n1 2\ndirect\n0.000000 0.000000 0.000000 Ni\n0.594707 0.594705 0.594703 S\n0.405296 0.405295 0.405293 S\n",
"nsites": 3,
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"elements": [
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"volume": 53.44629915765104,
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},
{
"id": "jvasp-11492",
"created_at": "2022-09-04T14:38:12.452688Z",
"updated_at": "2022-09-04T14:38:12.452715Z",
"structure_string": "Na4 Ni2 O4\n1.0\n2.845353 0.000000 0.000000\n-1.422677 5.026579 0.000000\n0.000000 0.000000 8.316408\nNa Ni O\n4 2 4\ndirect\n0.397071 0.794146 0.152542 Na\n0.849255 0.698513 0.830963 Na\n0.602927 0.205855 0.652541 Na\n0.150744 0.301488 0.330961 Na\n0.121813 0.243628 0.998158 Ni\n0.878185 0.756374 0.498158 Ni\n0.720969 0.441940 0.093319 O\n0.520507 0.041016 0.910322 O\n0.279030 0.558061 0.593318 O\n0.479490 0.958984 0.410322 O\n",
"nsites": 10,
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],
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"density": 3.8160438682455244,
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"volume": 118.94452423229832,
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"formula_full": "Na4 Ni2 O4",
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"spacegroup": 36
},
{
"id": "jvasp-66413",
"created_at": "2022-09-04T14:35:46.261530Z",
"updated_at": "2022-09-04T14:35:46.261561Z",
"structure_string": "Ba1 Mg1 Sn1\n1.0\n0.000000 3.936334 3.936334\n3.936334 0.000000 3.936334\n3.936334 3.936334 -0.000000\nBa Mg Sn\n1 1 1\ndirect\n0.749999 0.749999 0.749999 Ba\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Sn\n",
"nsites": 3,
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"volume": 121.98482850696502,
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},
{
"id": "jvasp-52944",
"created_at": "2022-09-04T14:36:41.134291Z",
"updated_at": "2022-09-04T14:36:41.134312Z",
"structure_string": "Li4 Mo1 O5\n1.0\n4.214876 0.000789 0.000276\n-2.106593 -4.585937 -0.001827\n-2.107175 0.001412 -4.585683\nLi Mo O\n4 1 5\ndirect\n0.811336 0.412551 0.215404 Li\n0.595696 0.785460 0.411226 Li\n0.399893 0.216752 0.588331 Li\n0.184225 0.589644 0.784121 Li\n0.952614 0.001099 0.999775 Mo\n0.291526 0.365578 0.186501 O\n0.104793 0.814379 0.364242 O\n0.927042 0.187814 0.635305 O\n0.740323 0.636619 0.813047 O\n0.518478 0.001103 0.999775 O\n",
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"volume": 88.62710527777706,
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"formula_full": "Li4 Mo1 O5",
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}
]
}