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{
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{
"id": "jvasp-116628",
"created_at": "2022-09-04T14:38:44.590229Z",
"updated_at": "2022-09-04T14:38:44.590265Z",
"structure_string": "Ba2 Yb2 Al6 Si2 N8 O6\n1.0\n6.155226 -0.000000 0.000000\n-3.077613 5.330582 0.000000\n-0.000000 -0.000000 10.165202\nYb Ba Al Si N O\n2 2 6 2 8 6\ndirect\n0.666667 0.333333 0.925364 Yb\n0.333334 0.666666 0.425364 Yb\n0.666667 0.333333 0.551390 Ba\n0.333334 0.666666 0.051391 Ba\n0.165792 0.331584 0.741214 Al\n0.165793 0.834208 0.741214 Al\n0.834209 0.668415 0.241214 Al\n0.668416 0.834208 0.741214 Al\n0.834208 0.165792 0.241214 Al\n0.331585 0.165792 0.241214 Al\n0.000000 0.000000 0.000661 Si\n0.000000 0.000000 0.500661 Si\n0.000000 0.000000 0.321757 N\n0.000000 0.000000 0.821757 N\n0.301658 0.150829 0.060519 N\n0.849172 0.150829 0.060519 N\n0.150829 0.301657 0.560519 N\n0.849172 0.698342 0.060519 N\n0.150829 0.849171 0.560519 N\n0.698343 0.849171 0.560519 N\n0.512222 0.487779 0.292978 O\n0.487779 0.975557 0.792978 O\n0.487779 0.512221 0.792978 O\n0.512222 0.024442 0.292978 O\n0.024443 0.512221 0.792978 O\n0.975558 0.487779 0.292978 O\n",
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"formula_full": "Ba2 Yb2 Al6 Si2 N8 O6",
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{
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"structure_string": "Nd1 B2 Rh2 C1\n1.0\n3.646350 -0.000000 -1.284244\n-0.452310 3.618187 -1.284244\n0.004212 0.004772 5.830618\nNd B Rh C\n1 2 2 1\ndirect\n0.000000 0.000000 0.000000 Nd\n0.644999 0.644999 0.289999 B\n0.355001 0.355001 0.710003 B\n0.750000 0.250000 0.500001 Rh\n0.250000 0.750000 0.500001 Rh\n0.500000 0.500000 0.000001 C\n",
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"formula_full": "Nd1 B2 Rh2 C1",
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{
"id": "jvasp-86832",
"created_at": "2022-09-04T14:35:41.656669Z",
"updated_at": "2022-09-04T14:35:41.656695Z",
"structure_string": "Nd1 B2 Rh2 C1\n1.0\n3.646350 -0.000000 -1.284244\n-0.452310 3.618188 -1.284244\n0.004212 0.004771 5.830617\nNd B Rh C\n1 2 2 1\ndirect\n0.000000 0.000000 0.000000 Nd\n0.644999 0.644999 0.289999 B\n0.355001 0.355001 0.710003 B\n0.750000 0.250000 0.500001 Rh\n0.250000 0.750000 0.500001 Rh\n0.500000 0.500000 0.000001 C\n",
"nsites": 6,
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"volume": 76.96906315315606,
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{
"id": "jvasp-68061",
"created_at": "2022-09-04T14:35:46.795488Z",
"updated_at": "2022-09-04T14:35:46.795514Z",
"structure_string": "Be1 Zn2 Ir1\n1.0\n-1.826828 1.826828 3.843895\n1.826828 -1.826828 3.843895\n1.826828 1.826828 -3.843895\nBe Zn Ir\n1 2 1\ndirect\n0.499999 0.499999 0.000000 Be\n0.000000 0.000000 0.000000 Zn\n0.250000 0.750000 0.500001 Zn\n0.750000 0.250000 0.500001 Ir\n",
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"volume": 51.312931461168105,
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{
"id": "jvasp-113685",
"created_at": "2022-09-04T14:38:48.297888Z",
"updated_at": "2022-09-04T14:38:48.297919Z",
"structure_string": "Al2 S2 O2\n1.0\n3.710890 0.000000 0.000000\n0.000000 3.710890 -0.000000\n-0.000000 -0.000000 5.589364\nAl S O\n2 2 2\ndirect\n0.500000 0.000000 0.883942 Al\n0.000000 0.500000 0.116058 Al\n0.000000 0.500000 0.511230 S\n0.500000 0.000000 0.488770 S\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
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{
"id": "jvasp-20172",
"created_at": "2022-09-04T14:37:37.237834Z",
"updated_at": "2022-09-04T14:37:37.237844Z",
"structure_string": "Pt6 O8\n1.0\n5.641987 -0.000000 0.000000\n-0.000000 5.641987 0.000000\n0.000000 -0.000000 5.641987\nPt O\n6 8\ndirect\n0.500000 0.250000 0.000000 Pt\n0.500000 0.750000 0.000000 Pt\n0.000000 0.500000 0.750000 Pt\n0.000000 0.500000 0.250000 Pt\n0.750000 0.000000 0.500000 Pt\n0.250000 0.000000 0.500000 Pt\n0.750000 0.250000 0.250000 O\n0.250000 0.250000 0.750000 O\n0.250000 0.750000 0.250000 O\n0.750000 0.750000 0.750000 O\n0.250000 0.750000 0.750000 O\n0.750000 0.750000 0.250000 O\n0.250000 0.250000 0.250000 O\n0.750000 0.250000 0.750000 O\n",
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"density": 12.00589498945508,
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"volume": 179.5958278364645,
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"formula_full": "Pt6 O8",
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{
"id": "jvasp-68237",
"created_at": "2022-09-04T14:35:56.232592Z",
"updated_at": "2022-09-04T14:35:56.232611Z",
"structure_string": "Be1 Cd1 Fe2\n1.0\n-2.083446 2.083446 2.955338\n2.083446 -2.083446 2.955338\n2.083446 2.083446 -2.955338\nBe Cd Fe\n1 1 2\ndirect\n0.500000 0.500000 0.000000 Be\n0.750001 0.250000 0.500001 Cd\n0.000000 0.000000 0.000000 Fe\n0.250000 0.750001 0.500001 Fe\n",
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"volume": 51.31350100696872,
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"formula_full": "Be1 Cd1 Fe2",
"formula_reduced": "BeCdFe2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.7807642124999998,
"spacegroup": 216
},
{
"id": "jvasp-101857",
"created_at": "2022-09-04T14:37:14.424975Z",
"updated_at": "2022-09-04T14:37:14.424990Z",
"structure_string": "H2 C2 S2 N2 O4\n1.0\n4.376879 0.009955 0.863280\n0.839695 5.170069 2.117028\n-0.059693 -0.078219 6.764145\nH C S N O\n2 2 2 2 4\ndirect\n0.635828 0.570563 0.259536 H\n0.635830 0.070568 0.759536 H\n0.092114 0.720396 0.266347 C\n0.092116 0.220401 0.766345 C\n0.179800 0.439912 0.234180 S\n0.179801 0.939916 0.734183 S\n0.601466 0.771887 0.184891 N\n0.601469 0.271891 0.684889 N\n0.804914 0.361010 0.779754 O\n0.804910 0.861003 0.279758 O\n0.294525 0.862029 0.276598 O\n0.294528 0.362035 0.776594 O\n",
"nsites": 12,
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"elements": [
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],
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"density_atomic": 0.07795196564665477,
"volume": 153.94095454108626,
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"formula_full": "H2 C2 S2 N2 O4",
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{
"id": "jvasp-109946",
"created_at": "2022-09-04T14:38:18.317696Z",
"updated_at": "2022-09-04T14:38:18.317718Z",
"structure_string": "Cu6 Ge2\n1.0\n5.297147 0.000000 0.000000\n-2.648573 4.587464 0.000000\n0.000000 0.000000 4.223344\nCu Ge\n6 2\ndirect\n0.163924 0.327849 0.250000 Cu\n0.672151 0.836075 0.250000 Cu\n0.163924 0.836075 0.250000 Cu\n0.836077 0.672150 0.749999 Cu\n0.327849 0.163924 0.749999 Cu\n0.836076 0.163924 0.749999 Cu\n0.333334 0.666666 0.749999 Ge\n0.666667 0.333333 0.250000 Ge\n",
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{
"id": "jvasp-98194",
"created_at": "2022-09-04T14:36:08.865199Z",
"updated_at": "2022-09-04T14:36:08.865226Z",
"structure_string": "K4 Na4 Li8 S8 O32\n1.0\n4.932380 0.000000 0.000000\n0.000000 7.736613 0.000000\n0.000000 0.000000 18.826173\nK Na Li S O\n4 4 8 8 32\ndirect\n0.003170 0.052133 0.071818 K\n-0.003170 0.552133 0.428182 K\n0.496830 0.947867 0.571818 K\n0.503170 0.447867 0.928182 K\n0.516781 0.249012 0.725718 Na\n0.483219 0.749012 0.774282 Na\n0.983219 0.750987 0.225718 Na\n0.016781 0.250988 0.274282 Na\n0.010728 0.749363 0.908528 Li\n0.489272 0.250636 0.408528 Li\n0.961812 0.606142 0.637929 Li\n0.538188 0.393858 0.137929 Li\n0.038188 0.106142 0.862070 Li\n0.461812 0.893858 0.362070 Li\n0.989272 0.249363 0.591472 Li\n0.510728 0.750636 0.091472 Li\n0.512908 0.953430 0.942485 S\n0.012908 0.546569 0.057515 S\n0.032343 0.969354 0.708707 S\n0.532343 0.530645 0.291293 S\n0.967657 0.469354 0.791293 S\n0.487092 0.453431 0.557515 S\n0.987092 0.046569 0.442485 S\n0.467657 0.030646 0.208707 S\n0.850704 0.472654 0.718495 O\n0.230530 0.531128 0.289235 O\n0.690295 0.033583 0.425458 O\n0.149296 0.972654 0.781505 O\n0.649296 0.527345 0.218495 O\n0.730530 0.968872 0.710765 O\n0.350704 0.027346 0.281505 O\n0.769470 0.031128 0.210765 O\n0.269470 0.468872 0.789235 O\n0.634190 0.688813 0.328357 O\n0.809705 0.966417 0.925458 O\n0.309705 0.533583 0.074542 O\n0.516246 0.430908 0.479422 O\n0.016246 0.069092 0.520577 O\n0.483754 0.930908 0.020577 O\n0.983754 0.569092 0.979422 O\n0.629028 0.613983 0.579496 O\n0.129028 0.886016 0.420504 O\n0.370972 0.113983 0.920504 O\n0.190295 0.466417 0.574542 O\n0.870972 0.386017 0.079496 O\n0.102485 0.198921 0.404684 O\n0.397515 0.801079 0.904684 O\n0.897515 0.698921 0.095315 O\n0.630615 0.374584 0.330100 O\n0.130615 0.125415 0.669900 O\n0.369385 0.874584 0.169900 O\n0.865810 0.311187 0.828357 O\n0.365810 0.188813 0.171643 O\n0.134190 0.811187 0.671642 O\n0.602485 0.301079 0.595315 O\n0.869385 0.625415 0.830100 O\n",
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{
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"created_at": "2022-09-04T14:35:58.730500Z",
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"structure_string": "Cu4 S2 O8\n1.0\n4.215285 -0.000000 1.433680\n2.107642 5.482424 0.716840\n-0.261601 0.000000 7.682853\nCu S O\n4 2 8\ndirect\n0.180163 0.250000 0.639675 Cu\n0.569838 0.250000 0.860324 Cu\n0.819838 0.749999 0.360325 Cu\n0.430163 0.749999 0.139675 Cu\n0.875001 0.250000 0.250000 S\n0.125000 0.749999 0.750000 S\n0.927503 0.405445 0.369484 O\n0.202432 0.094555 0.130516 O\n0.667053 0.405445 0.130515 O\n0.703014 0.094555 0.369484 O\n0.072498 0.594554 0.630515 O\n0.797569 0.905445 0.869484 O\n0.296987 0.905445 0.630515 O\n0.332948 0.594554 0.869484 O\n",
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"volume": 179.6067712435444,
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{
"id": "jvasp-68196",
"created_at": "2022-09-04T14:36:13.074259Z",
"updated_at": "2022-09-04T14:36:13.074284Z",
"structure_string": "Be1 V2 Se1\n1.0\n-1.787154 1.787154 4.016724\n1.787154 -1.787154 4.016724\n1.787154 1.787154 -4.016724\nBe V Se\n1 2 1\ndirect\n0.499999 0.499999 0.000000 Be\n0.000000 0.000000 0.000000 V\n0.250000 0.749999 0.499999 V\n0.749999 0.250000 0.499999 Se\n",
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],
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}
]
}