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{
"id": "jvasp-29502",
"created_at": "2022-09-04T14:37:04.172753Z",
"updated_at": "2022-09-04T14:37:04.172779Z",
"structure_string": "Pb2 S2\n1.0\n4.218599 0.022231 -0.255217\n-0.037344 4.218492 -0.255217\n-0.210308 -0.213299 21.485168\nPb S\n2 2\ndirect\n0.716151 0.736157 0.932933 Pb\n0.263842 0.283849 0.067067 Pb\n0.218688 0.239281 0.941156 S\n0.760719 0.781311 0.058843 S\n",
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{
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"structure_string": "Sm2 Ag1 Hg1\n1.0\n0.000000 3.721826 3.721826\n3.721826 -0.000000 3.721826\n3.721826 3.721826 0.000000\nSm Ag Hg\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500001 0.500001 0.500001 Sm\n0.250001 0.250001 0.250001 Ag\n0.750002 0.750002 0.750002 Hg\n",
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{
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"nsites": 10,
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"volume": 274.1320106320703,
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"formula_full": "Rb2 Ta1 Ag1 Cl6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-66243",
"created_at": "2022-09-04T14:35:43.806560Z",
"updated_at": "2022-09-04T14:35:43.806579Z",
"structure_string": "Ba4 Sn1 P1\n1.0\n-0.000000 4.869013 4.869013\n4.869013 -0.000000 4.869013\n4.869013 4.869013 -0.000000\nBa Sn P\n4 1 1\ndirect\n0.126971 0.624343 0.624343 Ba\n0.624343 0.624343 0.624343 Ba\n0.624343 0.126971 0.624343 Ba\n0.624343 0.624343 0.126971 Ba\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 P\n",
"nsites": 6,
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"elements": [
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"volume": 230.86218298149515,
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"formula_full": "Ba4 Sn1 P1",
"formula_reduced": "Ba4SnP",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-67727",
"created_at": "2022-09-04T14:35:57.918640Z",
"updated_at": "2022-09-04T14:35:57.918667Z",
"structure_string": "Li1 Be1 Br4\n1.0\n0.000000 4.525120 4.525120\n4.525120 0.000000 4.525120\n4.525120 4.525120 -0.000000\nLi Be Br\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 Be\n0.625454 0.123636 0.625454 Br\n0.123636 0.625454 0.625454 Br\n0.625454 0.625454 0.625454 Br\n0.625454 0.625454 0.123636 Br\n",
"nsites": 6,
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"volume": 185.3191490909635,
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"formula_full": "Li1 Be1 Br4",
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},
{
"id": "jvasp-78575",
"created_at": "2022-09-04T14:37:10.928966Z",
"updated_at": "2022-09-04T14:37:10.928984Z",
"structure_string": "Fe1\n1.0\n0.000000 0.000000 -2.366718\n-1.231060 -2.132258 0.000000\n-1.231060 2.132258 -0.000000\nFe\n1\ndirect\n0.000000 0.000000 0.000000 Fe\n",
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{
"id": "jvasp-9175",
"created_at": "2022-09-04T14:37:09.808279Z",
"updated_at": "2022-09-04T14:37:09.808297Z",
"structure_string": "Zn8 Sb8\n1.0\n6.322838 0.000000 0.000000\n0.000000 7.807475 0.000000\n0.000000 0.000000 8.195327\nZn Sb\n8 8\ndirect\n0.456157 0.107910 0.872744 Zn\n0.956157 0.392090 0.127257 Zn\n0.543843 0.607911 0.627257 Zn\n0.043843 0.892090 0.372744 Zn\n0.543843 0.892090 0.127257 Zn\n0.043843 0.607911 0.872744 Zn\n0.456157 0.392090 0.372744 Zn\n0.956157 0.107910 0.627257 Zn\n0.141801 0.083505 0.109522 Sb\n0.641801 0.416495 0.890479 Sb\n0.858199 0.583506 0.390479 Sb\n0.358199 0.916495 0.609522 Sb\n0.858199 0.916495 0.890479 Sb\n0.358199 0.583506 0.109522 Sb\n0.141801 0.416495 0.609522 Sb\n0.641801 0.083505 0.390479 Sb\n",
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"density": 6.145879777308569,
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"volume": 404.5655923228136,
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"formula_full": "Zn8 Sb8",
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"spacegroup": 61
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{
"id": "jvasp-18270",
"created_at": "2022-09-04T14:38:05.941371Z",
"updated_at": "2022-09-04T14:38:05.941394Z",
"structure_string": "Ce2 Cu2 Sn2\n1.0\n2.303582 -3.989922 -0.000000\n2.303582 3.989922 -0.000000\n0.000000 0.000000 7.533355\nCe Cu Sn\n2 2 2\ndirect\n0.000000 0.000000 0.512136 Ce\n0.000000 0.000000 0.012136 Ce\n0.666667 0.333333 0.205732 Cu\n0.333333 0.666667 0.705732 Cu\n0.333333 0.666667 0.274530 Sn\n0.666667 0.333333 0.774530 Sn\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Ce-Cu-Sn",
"density": 7.731253180025221,
"density_atomic": 0.043327610571699024,
"volume": 138.4798266239753,
"volume_molar": 13.899083472499582,
"formula_full": "Ce2 Cu2 Sn2",
"formula_reduced": "CeCuSn",
"formula_anonymous": "ABC",
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"spacegroup": 186
},
{
"id": "jvasp-81793",
"created_at": "2022-09-04T14:37:19.463770Z",
"updated_at": "2022-09-04T14:37:19.463799Z",
"structure_string": "Cd1 Sn1 Pd2\n1.0\n-9.235675 0.000000 -5.332219\n-6.081278 0.214151 -0.131358\n-5.206603 2.688104 -1.646339\nCd Sn Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.000000 -0.000000 Sn\n0.746789 0.000000 -0.000000 Pd\n0.253211 0.000000 -0.000000 Pd\n",
"nsites": 4,
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"elements": [
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],
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"density": 9.077212997914025,
"density_atomic": 0.049251402173461765,
"volume": 81.21596185042887,
"volume_molar": 12.227348855551819,
"formula_full": "Cd1 Sn1 Pd2",
"formula_reduced": "CdSnPd2",
"formula_anonymous": "ABC2",
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"spacegroup": 71
},
{
"id": "jvasp-18368",
"created_at": "2022-09-04T14:38:09.148733Z",
"updated_at": "2022-09-04T14:38:09.148759Z",
"structure_string": "K2 Os1 Cl6\n1.0\n5.939994 -0.000000 3.429457\n1.979998 5.600280 3.429457\n0.000000 -0.000000 6.858914\nK Os Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Os\n0.757416 0.242584 0.757416 Cl\n0.757416 0.242584 0.242584 Cl\n0.757416 0.757416 0.242584 Cl\n0.242584 0.757416 0.242584 Cl\n0.242584 0.242584 0.757416 Cl\n0.242584 0.757416 0.757416 Cl\n",
"nsites": 9,
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],
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"volume": 228.16609257073145,
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"formula_full": "K2 Os1 Cl6",
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"formula_anonymous": "AB2C6",
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{
"id": "jvasp-88061",
"created_at": "2022-09-04T14:36:21.374437Z",
"updated_at": "2022-09-04T14:36:21.374459Z",
"structure_string": "Pr2 Zr4 F22\n1.0\n6.960115 -0.000000 3.630119\n3.191395 7.468891 2.368520\n0.014098 -0.013624 8.460428\nPr Zr F\n2 4 22\ndirect\n0.750000 0.250000 0.250000 Pr\n0.250000 0.750000 0.750000 Pr\n0.632944 0.819567 0.180433 Zr\n0.367056 0.180434 0.819567 Zr\n0.867056 0.319567 0.680433 Zr\n0.132944 0.680433 0.319567 Zr\n0.130218 0.280792 0.719209 F\n0.535041 0.176266 0.548545 F\n0.240149 0.676266 0.048545 F\n0.106336 0.204595 0.053679 F\n0.464959 0.823734 0.451455 F\n0.500000 0.000000 0.000000 F\n0.035041 0.048545 0.676266 F\n0.606336 0.553680 0.704595 F\n0.135390 0.704595 0.553679 F\n0.259852 0.451456 0.823734 F\n0.393664 0.446321 0.295405 F\n0.369783 0.780791 0.219209 F\n0.635390 0.053680 0.204595 F\n0.740148 0.548545 0.176266 F\n0.893664 0.795406 0.946321 F\n0.630217 0.219209 0.780791 F\n0.364610 0.946321 0.795405 F\n0.964959 0.951455 0.323734 F\n0.869782 0.719209 0.280791 F\n0.759851 0.323735 0.951456 F\n0.864609 0.295406 0.446321 F\n0.000000 0.500000 0.500000 F\n",
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{
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"structure_string": "Ca3 Sb1 P1\n1.0\n5.360682 0.000000 0.000000\n0.000000 5.360682 0.000000\n0.000000 0.000000 5.360682\nCa Sb P\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 P\n",
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}