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{
"id": "jvasp-115330",
"created_at": "2022-09-04T14:38:46.140358Z",
"updated_at": "2022-09-04T14:38:46.140386Z",
"structure_string": "Sr1 Sn1 O1\n1.0\n5.046304 0.000000 0.000000\n-2.523152 4.370228 -0.000000\n-0.000000 0.000000 3.687881\nSr Sn O\n1 1 1\ndirect\n0.666666 0.333333 0.000000 Sr\n0.333333 0.666667 0.000000 Sn\n0.000000 0.000000 0.000000 O\n",
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"volume": 81.33068008322122,
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{
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"structure_string": "Zn1 Ni3\n1.0\n-1.802878 1.802878 3.508219\n1.802878 -1.802878 3.508219\n1.802878 1.802878 -3.508219\nZn Ni\n1 3\ndirect\n0.000000 0.000000 0.000000 Zn\n0.750000 0.250000 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n0.499999 0.499999 0.000000 Ni\n",
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{
"id": "jvasp-107979",
"created_at": "2022-09-04T14:35:57.965484Z",
"updated_at": "2022-09-04T14:35:57.965502Z",
"structure_string": "Sc2 Cd1 Hg1\n1.0\n4.299768 -0.000000 2.482472\n1.433256 4.053860 2.482472\n-0.000000 -0.000000 4.964944\nSc Cd Hg\n2 1 1\ndirect\n0.750001 0.750000 0.749998 Sc\n0.250000 0.250000 0.249999 Sc\n0.500001 0.500000 0.499999 Cd\n0.000000 0.000000 0.000000 Hg\n",
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"formula_full": "Sc2 Cd1 Hg1",
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{
"id": "jvasp-25821",
"created_at": "2022-09-04T14:37:37.709792Z",
"updated_at": "2022-09-04T14:37:37.709815Z",
"structure_string": "Ba12 Bi4 Cl12 O12\n1.0\n7.089871 0.000000 0.000000\n-0.000000 12.163112 0.000000\n0.000000 0.000000 12.084775\nBa Bi Cl O\n12 4 12 12\ndirect\n0.173696 0.068899 0.888523 Ba\n0.847769 0.750000 0.472815 Ba\n0.152231 0.250000 0.527184 Ba\n0.826304 0.931101 0.111477 Ba\n0.326304 0.568899 0.388523 Ba\n0.826304 0.568899 0.111477 Ba\n0.673696 0.431101 0.611476 Ba\n0.326304 0.931101 0.388523 Ba\n0.173696 0.431101 0.888523 Ba\n0.673696 0.068899 0.611476 Ba\n0.652231 0.250000 0.972815 Ba\n0.347769 0.750000 0.027185 Ba\n0.098190 0.250000 0.131818 Bi\n0.598190 0.250000 0.368182 Bi\n0.901810 0.750000 0.868182 Bi\n0.401810 0.750000 0.631818 Bi\n0.387370 0.495623 0.135746 Cl\n0.112630 0.995623 0.635745 Cl\n0.418495 0.250000 0.734062 Cl\n0.887370 0.495623 0.364254 Cl\n0.612630 0.504377 0.864254 Cl\n0.387370 0.004377 0.135746 Cl\n0.581505 0.750000 0.265938 Cl\n0.612630 0.995623 0.864254 Cl\n0.112630 0.504377 0.635745 Cl\n0.081505 0.750000 0.234062 Cl\n0.887370 0.004377 0.364254 Cl\n0.918495 0.250000 0.765938 Cl\n0.429528 0.126981 0.444463 O\n0.570472 0.873019 0.555536 O\n0.929528 0.373019 0.055537 O\n0.788980 0.250000 0.501243 O\n0.288980 0.250000 0.998757 O\n0.570472 0.626981 0.555536 O\n0.929528 0.126981 0.055537 O\n0.429528 0.373019 0.444463 O\n0.070472 0.873019 0.944463 O\n0.211020 0.750000 0.498757 O\n0.711020 0.750000 0.001243 O\n0.070472 0.626981 0.944463 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 4.94160108463926,
"density_atomic": 0.03838295291993559,
"volume": 1042.1293036895172,
"volume_molar": 15.68962339234765,
"formula_full": "Ba12 Bi4 Cl12 O12",
"formula_reduced": "Ba3Bi(ClO)3",
"formula_anonymous": "AB3C3D3",
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{
"id": "jvasp-64721",
"created_at": "2022-09-04T14:35:43.884875Z",
"updated_at": "2022-09-04T14:35:43.884895Z",
"structure_string": "Ba4 Nb1 Hg1\n1.0\n-0.000000 4.968883 4.968883\n4.968883 0.000000 4.968883\n4.968883 4.968883 -0.000000\nBa Nb Hg\n4 1 1\ndirect\n0.125039 0.624987 0.624987 Ba\n0.624987 0.624987 0.624987 Ba\n0.624987 0.125039 0.624987 Ba\n0.624987 0.624987 0.125039 Ba\n0.000000 0.000000 0.000000 Nb\n0.250000 0.250000 0.250000 Hg\n",
"nsites": 6,
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"elements": [
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"density": 5.703869406711472,
"density_atomic": 0.02445372041546198,
"volume": 245.36143777149863,
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"formula_full": "Ba4 Nb1 Hg1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-13918",
"created_at": "2022-09-04T14:38:05.822351Z",
"updated_at": "2022-09-04T14:38:05.822367Z",
"structure_string": "Na1 Sn1 S2\n1.0\n3.350984 -0.280952 6.282791\n1.351064 3.079392 6.282791\n-0.472066 -0.280952 7.104907\nNa Sn S\n1 1 2\ndirect\n0.499998 0.500000 0.500001 Na\n0.000000 0.000000 0.000000 Sn\n0.255218 0.255219 0.255220 S\n0.744778 0.744781 0.744783 S\n",
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"elements": [
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"density": 3.8184805436611917,
"density_atomic": 0.04468824390492122,
"volume": 89.50899946998156,
"volume_molar": 13.47589485237486,
"formula_full": "Na1 Sn1 S2",
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"spacegroup": 166
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{
"id": "jvasp-18455",
"created_at": "2022-09-04T14:37:12.273608Z",
"updated_at": "2022-09-04T14:37:12.273637Z",
"structure_string": "Na1 Sn1 S2\n1.0\n3.350984 -0.280952 6.282791\n1.351064 3.079392 6.282791\n-0.472066 -0.280952 7.104907\nNa Sn S\n1 1 2\ndirect\n0.499998 0.500000 0.500001 Na\n0.000000 0.000000 0.000000 Sn\n0.255218 0.255219 0.255220 S\n0.744778 0.744781 0.744783 S\n",
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"volume": 89.50899946998156,
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"formula_full": "Na1 Sn1 S2",
"formula_reduced": "NaSnS2",
"formula_anonymous": "ABC2",
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"spacegroup": 166
},
{
"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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"elements": [
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],
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"density": 3.8160438682455244,
"density_atomic": 0.08407280675207905,
"volume": 118.94452423229832,
"volume_molar": 7.163006675581315,
"formula_full": "Na4 Ni2 O4",
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"formula_anonymous": "AB2C2",
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"spacegroup": 36
},
{
"id": "jvasp-7669",
"created_at": "2022-09-04T14:37:07.541012Z",
"updated_at": "2022-09-04T14:37:07.541026Z",
"structure_string": "Li2 Al2\n1.0\n3.900753 0.000000 -2.249481\n-1.297227 3.678733 -2.249481\n-0.002051 -0.002898 4.503272\nLi Al\n2 2\ndirect\n0.374999 0.624999 0.749999 Li\n0.624999 0.374999 0.249999 Li\n0.874999 0.124999 0.749999 Al\n0.124999 0.874999 0.249999 Al\n",
"nsites": 4,
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"elements": [
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"volume": 64.5703240488378,
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"spacegroup": 227
},
{
"id": "jvasp-33220",
"created_at": "2022-09-04T14:38:13.642067Z",
"updated_at": "2022-09-04T14:38:13.642093Z",
"structure_string": "Ga4 Se6\n1.0\n4.370479 -0.000000 -2.498488\n-2.846257 9.421937 -4.978813\n1.524930 -1.910171 7.739256\nGa Se\n4 6\ndirect\n0.375630 0.597105 0.751277 Ga\n0.375646 0.097105 0.751277 Ga\n0.004667 0.471926 0.000864 Ga\n-0.003803 0.971926 0.000864 Ga\n0.902362 0.887407 0.186942 Se\n0.198501 0.830748 0.718532 Se\n0.284579 0.387407 0.186942 Se\n0.520029 0.330748 0.718532 Se\n0.902181 0.242617 0.186988 Se\n0.284807 0.742617 0.186988 Se\n",
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"density": 4.173832435532062,
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"volume": 299.4389614003043,
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"formula_full": "Ga4 Se6",
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"spacegroup": 46
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{
"id": "jvasp-99043",
"created_at": "2022-09-04T14:36:33.125812Z",
"updated_at": "2022-09-04T14:36:33.125832Z",
"structure_string": "Na2 Sn2 P2\n1.0\n3.938754 0.000000 0.000000\n-1.969377 3.411061 0.000000\n0.000000 0.000000 11.548510\nNa Sn P\n2 2 2\ndirect\n0.333332 0.666667 0.277419 Na\n0.666666 0.333333 0.777419 Na\n0.000000 0.000000 -0.001331 Sn\n0.000000 0.000000 0.498669 Sn\n0.333332 0.666667 0.614713 P\n0.666666 0.333333 0.114713 P\n",
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{
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"created_at": "2022-09-04T14:38:54.358228Z",
"updated_at": "2022-09-04T14:38:54.358245Z",
"structure_string": "Cu1 Se2\n1.0\n2.186502 -3.371971 -0.301796\n1.826962 3.164390 -0.000000\n-0.357710 0.206524 4.794117\nCu Se\n1 2\ndirect\n-0.000000 0.333268 0.166667 Cu\n0.777418 0.722074 0.442650 Se\n0.222582 -0.055344 0.890683 Se\n",
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}