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{
"id": "jvasp-22979",
"created_at": "2022-09-04T14:37:32.942979Z",
"updated_at": "2022-09-04T14:37:32.942995Z",
"structure_string": "Hf4 Cu2 Ge8\n1.0\n3.791342 0.000000 -0.000000\n-0.000000 3.783172 -0.431608\n0.000000 -0.001482 16.783127\nHf Cu Ge\n4 2 8\ndirect\n0.250000 0.677671 0.355342 Hf\n0.750000 0.322329 0.644658 Hf\n0.250000 0.952306 0.904613 Hf\n0.750000 0.047694 0.095387 Hf\n0.750000 0.749934 0.499867 Cu\n0.250000 0.250066 0.500133 Cu\n0.250000 0.113191 0.226382 Ge\n0.750000 0.886809 0.773618 Ge\n0.250000 0.798824 0.597647 Ge\n0.750000 0.201176 0.402353 Ge\n0.750000 0.472243 0.944485 Ge\n0.250000 0.527757 0.055515 Ge\n0.750000 0.613016 0.226033 Ge\n0.250000 0.386984 0.773967 Ge\n",
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{
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"created_at": "2022-09-04T14:37:12.070274Z",
"updated_at": "2022-09-04T14:37:12.070300Z",
"structure_string": "Ca2 Bi4 O8\n1.0\n6.995636 -0.034419 -0.011898\n3.468010 6.075607 -0.011898\n3.478166 2.008121 5.679823\nCa Bi O\n2 4 8\ndirect\n0.125000 0.625000 0.624999 Ca\n0.625001 0.125000 0.624999 Ca\n-0.001447 -0.001447 0.001447 Bi\n0.251448 0.251448 0.248552 Bi\n0.625000 0.625000 0.125000 Bi\n0.625001 0.625000 0.624999 Bi\n0.383290 0.383290 0.383425 O\n0.380685 0.850067 0.384625 O\n0.383291 0.383290 0.849996 O\n0.850067 0.380685 0.384625 O\n0.399934 0.869316 0.865374 O\n0.869317 0.399934 0.865374 O\n0.866711 0.866711 0.400003 O\n0.866711 0.866711 0.866574 O\n",
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"volume": 242.42312344064166,
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"formula_full": "Ca2 Bi4 O8",
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{
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"created_at": "2022-09-04T14:38:11.824052Z",
"updated_at": "2022-09-04T14:38:11.824079Z",
"structure_string": "Sr2 N12\n1.0\n5.475580 -0.000000 2.833678\n2.737791 5.803781 1.416840\n0.055724 -0.000000 6.599458\nSr N\n2 12\ndirect\n0.624999 0.750000 0.750001 Sr\n0.375000 0.250000 0.250000 Sr\n0.830848 0.382080 0.497980 N\n0.210908 0.117920 0.002021 N\n0.000491 0.250000 0.999018 N\n0.749508 0.250000 0.500984 N\n0.999508 0.750000 0.000983 N\n0.250491 0.750000 0.499018 N\n0.328827 0.882080 0.502021 N\n0.212928 0.617920 -0.002021 N\n0.789092 0.882080 -0.002021 N\n0.169151 0.617920 0.502021 N\n0.671172 0.117920 0.497980 N\n0.787072 0.382080 0.002021 N\n",
"nsites": 14,
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"density": 2.73024235817805,
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"volume": 208.808179557062,
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"formula_full": "Sr2 N12",
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"spacegroup": 70
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{
"id": "jvasp-10094",
"created_at": "2022-09-04T14:37:10.606530Z",
"updated_at": "2022-09-04T14:37:10.606554Z",
"structure_string": "Sr6 Ga2 N6\n1.0\n3.790506 -6.565349 0.000000\n3.790506 6.565349 -0.000000\n-0.000000 -0.000000 5.418132\nSr Ga N\n6 2 6\ndirect\n0.284492 0.357452 0.250000 Sr\n0.357451 0.072961 0.750000 Sr\n0.927040 0.284492 0.750000 Sr\n0.072961 0.715509 0.250000 Sr\n0.642550 0.927040 0.250000 Sr\n0.715509 0.642550 0.750000 Sr\n0.333334 0.666668 0.750000 Ga\n0.666668 0.333334 0.250000 Ga\n0.400142 0.092992 0.250000 N\n0.092992 0.692851 0.750000 N\n0.307150 0.400142 0.750000 N\n0.692851 0.599859 0.250000 N\n0.907009 0.307151 0.250000 N\n0.599859 0.907009 0.750000 N\n",
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"density_atomic": 0.05191507108321809,
"volume": 269.6712093017936,
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"formula_full": "Sr6 Ga2 N6",
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{
"id": "jvasp-10035",
"created_at": "2022-09-04T14:37:10.608990Z",
"updated_at": "2022-09-04T14:37:10.609016Z",
"structure_string": "Ca2 Sn4 O8\n1.0\n6.725559 -0.445791 -0.079236\n2.976713 6.047399 -0.079236\n3.169394 1.829851 5.175599\nCa Sn O\n2 4 8\ndirect\n0.125000 0.625000 0.625000 Ca\n0.625000 0.125000 0.625000 Ca\n0.004883 0.004884 0.995116 Sn\n0.245116 0.245116 0.254884 Sn\n0.625000 0.625001 0.124999 Sn\n0.625000 0.625000 0.624999 Sn\n0.394568 0.394568 0.363732 O\n0.437536 0.808724 0.376869 O\n0.394567 0.394568 0.847134 O\n0.808724 0.437537 0.376869 O\n0.441276 0.812464 0.873129 O\n0.812463 0.441277 0.873129 O\n0.855432 0.855433 0.402865 O\n0.855432 0.855433 0.886266 O\n",
"nsites": 14,
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"elements": [
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"density": 5.165840256472336,
"density_atomic": 0.0637682945994946,
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"formula_full": "Ca2 Sn4 O8",
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{
"id": "jvasp-10050",
"created_at": "2022-09-04T14:38:11.610744Z",
"updated_at": "2022-09-04T14:38:11.610772Z",
"structure_string": "V4 Zn2 O8\n1.0\n6.019715 0.018842 -0.081670\n3.026176 5.203804 -0.081670\n2.948613 1.702383 4.815066\nV Zn O\n4 2 8\ndirect\n0.995772 0.995770 0.004228 V\n0.254229 0.254228 0.245772 V\n0.625000 0.624999 0.125000 V\n0.625000 0.624999 0.625000 V\n0.125000 0.624999 0.625001 Zn\n0.624999 0.124999 0.625001 Zn\n0.387585 0.387584 0.366130 O\n0.388138 0.867546 0.372158 O\n0.387584 0.387583 0.858703 O\n0.867547 0.388137 0.372158 O\n0.382453 0.861860 0.877843 O\n0.861862 0.382452 0.877843 O\n0.862416 0.862414 0.391298 O\n0.862416 0.862414 0.883871 O\n",
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"density_atomic": 0.09196960252529256,
"volume": 152.22420903852293,
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"formula_full": "V4 Zn2 O8",
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"spacegroup": 74
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{
"id": "jvasp-10548",
"created_at": "2022-09-04T14:37:10.438976Z",
"updated_at": "2022-09-04T14:37:10.439002Z",
"structure_string": "Ba4 Na1 B3 N6\n1.0\n6.491459 -0.000000 -2.295077\n-3.245729 5.621768 -2.295077\n-0.000000 -0.000000 6.885232\nBa Na B N\n4 1 3 6\ndirect\n-0.000000 0.500000 -0.000000 Ba\n0.500000 0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 -0.000000 B\n0.500000 0.000000 0.500000 B\n-0.000000 0.500000 0.500000 B\n-0.000000 0.670080 0.670079 N\n0.329920 0.329920 -0.000000 N\n-0.000000 0.329920 0.329920 N\n0.329920 0.000000 0.329920 N\n0.670080 0.000000 0.670079 N\n0.670080 0.670080 -0.000000 N\n",
"nsites": 14,
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"density_atomic": 0.055717833292204824,
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"formula_full": "Ba4 Na1 B3 N6",
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{
"id": "jvasp-23358",
"created_at": "2022-09-04T14:37:32.669016Z",
"updated_at": "2022-09-04T14:37:32.669031Z",
"structure_string": "Pa6 Sb8\n1.0\n7.476120 0.000000 -2.643207\n-3.738060 6.474510 -2.643207\n-0.000000 -0.000000 7.929623\nPa Sb\n6 8\ndirect\n0.750000 0.875000 0.124999 Pa\n0.625000 0.375000 0.250000 Pa\n0.875000 0.125000 0.749999 Pa\n0.125000 0.750000 0.874999 Pa\n0.375000 0.250000 0.625000 Pa\n0.250000 0.625000 0.375000 Pa\n0.658219 0.658218 0.658218 Sb\n0.341781 0.500000 -0.000000 Sb\n0.500000 -0.000000 0.341781 Sb\n0.000000 0.341781 0.500000 Sb\n0.500000 0.000000 0.841781 Sb\n0.000000 0.841781 0.500000 Sb\n0.158219 0.158219 0.158218 Sb\n0.841781 0.500000 -0.000000 Sb\n",
"nsites": 14,
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"volume": 383.82716626195065,
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"formula_full": "Pa6 Sb8",
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},
{
"id": "jvasp-9505",
"created_at": "2022-09-04T14:37:15.413991Z",
"updated_at": "2022-09-04T14:37:15.414016Z",
"structure_string": "Sr4 Fe2 S2 O6\n1.0\n3.971774 0.000000 0.000000\n0.000000 3.971774 0.000000\n0.000000 -0.000000 13.475236\nSr Fe S O\n4 2 2 6\ndirect\n0.000000 0.500000 0.860608 Sr\n0.500000 0.000000 0.139393 Sr\n0.000000 0.500000 0.600394 Sr\n0.500000 0.000000 0.399606 Sr\n0.500000 0.000000 0.724800 Fe\n0.000000 0.500000 0.275200 Fe\n0.500000 0.000000 0.905177 S\n0.000000 0.500000 0.094823 S\n0.500000 0.500000 0.727263 O\n0.000000 0.000000 0.727263 O\n0.000000 0.000000 0.272737 O\n0.500000 0.500000 0.272737 O\n0.500000 0.000000 0.583545 O\n0.000000 0.500000 0.416455 O\n",
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"density_atomic": 0.0658601322826131,
"volume": 212.571695725184,
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"formula_full": "Sr4 Fe2 S2 O6",
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"spacegroup": 129
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{
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"created_at": "2022-09-04T14:37:32.611249Z",
"updated_at": "2022-09-04T14:37:32.611267Z",
"structure_string": "Y4 Mg2 Se8\n1.0\n7.119376 -0.000000 4.110374\n2.373125 6.712213 4.110374\n-0.000000 -0.000000 8.220748\nY Mg Se\n4 2 8\ndirect\n0.500001 0.500000 0.499999 Y\n0.500000 0.000000 0.500000 Y\n0.000000 0.500000 0.500000 Y\n0.500001 0.500000 -0.000001 Y\n0.875001 0.875000 0.874999 Mg\n0.125000 0.125000 0.125000 Mg\n0.254209 0.254208 0.737374 Se\n0.745793 0.745791 0.745791 Se\n0.745793 0.745791 0.262625 Se\n0.254209 0.737374 0.254208 Se\n0.254209 0.254208 0.254208 Se\n0.262627 0.745791 0.745791 Se\n0.745792 0.262626 0.745791 Se\n0.737374 0.254208 0.254208 Se\n",
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{
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"created_at": "2022-09-04T14:37:15.503513Z",
"updated_at": "2022-09-04T14:37:15.503542Z",
"structure_string": "V4 Zn2 O8\n1.0\n2.839429 -0.000000 0.000000\n-1.419714 4.818095 -0.000000\n-0.000000 -0.000000 9.984963\nV Zn O\n4 2 8\ndirect\n0.871174 0.742347 0.071715 V\n0.128828 0.257654 0.928285 V\n0.871174 0.742347 0.428285 V\n0.128828 0.257654 0.571715 V\n0.381934 0.763866 0.750000 Zn\n0.618068 0.236135 0.250000 Zn\n0.227784 0.455566 0.387231 O\n0.772219 0.544435 0.612768 O\n0.772219 0.544435 0.887231 O\n0.227784 0.455566 0.112768 O\n0.961824 0.923645 0.250000 O\n0.038178 0.076356 0.750000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
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"formula_full": "V4 Zn2 O8",
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"spacegroup": 63
},
{
"id": "jvasp-50163",
"created_at": "2022-09-04T14:37:15.527676Z",
"updated_at": "2022-09-04T14:37:15.527726Z",
"structure_string": "Li6 Sb2 S6\n1.0\n6.925017 2.280027 2.479848\n1.737712 7.080593 2.479839\n1.737701 1.877707 7.263514\nLi Sb S\n6 2 6\ndirect\n0.090833 0.365816 0.686005 Li\n0.313994 0.909167 0.634184 Li\n0.365816 0.686006 0.090833 Li\n0.634184 0.313995 0.909167 Li\n0.686006 0.090833 0.365816 Li\n0.909167 0.634184 0.313994 Li\n0.181404 0.181404 0.181404 Sb\n0.818596 0.818596 0.818596 Sb\n0.039414 0.766860 0.429869 S\n0.233139 0.570132 0.960585 S\n0.429869 0.039415 0.766860 S\n0.570131 0.960586 0.233140 S\n0.766860 0.429869 0.039414 S\n0.960586 0.233140 0.570131 S\n",
"nsites": 14,
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"elements": [
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"density": 2.8067405265921406,
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"volume": 282.53427311005004,
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"formula_full": "Li6 Sb2 S6",
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"formula_anonymous": "AB3C3",
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"spacegroup": 148
}
]
}