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{
"id": "jvasp-111697",
"created_at": "2022-09-04T14:38:52.174981Z",
"updated_at": "2022-09-04T14:38:52.174991Z",
"structure_string": "B2 As2 H8 N2 O8 F2\n1.0\n4.652745 -0.006223 0.002147\n-2.508561 3.918570 0.002147\n-0.003292 -0.006006 12.624072\nB As H N O F\n2 2 8 2 8 2\ndirect\n0.570096 0.249280 0.689754 B\n0.249280 0.570095 0.189754 B\n0.900632 0.934138 0.772984 As\n0.934139 0.900631 0.272985 As\n0.636447 0.327746 0.075433 H\n0.254010 0.426552 0.459256 H\n0.426553 0.254009 0.959255 H\n0.327746 0.636446 0.575432 H\n0.801852 0.628808 0.978372 H\n0.263628 0.798017 0.463344 H\n0.798019 0.263627 0.963344 H\n0.628809 0.801851 0.478372 H\n0.666928 0.368835 0.994891 N\n0.368836 0.666927 0.494891 N\n0.766833 0.506436 0.771927 O\n0.506437 0.766832 0.271927 O\n0.553428 0.933820 0.721284 O\n0.933822 0.553428 0.221284 O\n0.215414 0.161431 0.678007 O\n0.161432 0.215413 0.178007 O\n0.004389 0.063268 0.899015 O\n0.063269 0.004388 0.399015 O\n0.721852 0.366768 0.588465 F\n0.366768 0.721851 0.088465 F\n",
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{
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"structure_string": "Sr2 Cu4 Sb4\n1.0\n4.602850 0.000000 0.000000\n-0.000000 4.602850 0.000000\n-0.000000 0.000000 10.854475\nSr Cu Sb\n2 4 4\ndirect\n0.000000 0.500000 0.237280 Sr\n0.500000 0.000000 0.762720 Sr\n0.000000 0.500000 0.634155 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.365844 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.129224 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.500000 0.870776 Sb\n",
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"volume": 229.96538349997323,
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"formula_full": "Sr2 Cu4 Sb4",
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"spacegroup": 129
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{
"id": "jvasp-89024",
"created_at": "2022-09-04T14:35:55.529833Z",
"updated_at": "2022-09-04T14:35:55.529861Z",
"structure_string": "Ga4 As2 Rh10\n1.0\n4.049572 0.000000 0.000000\n0.000000 5.517817 -0.000000\n0.000000 0.000000 10.291493\nGa As Rh\n4 2 10\ndirect\n0.500000 0.388154 0.349984 Ga\n0.500000 0.611847 0.650015 Ga\n0.500000 0.111846 0.849984 Ga\n0.500000 0.888154 0.150015 Ga\n0.000000 0.000000 0.500000 As\n0.000000 0.500000 0.000000 As\n0.500000 0.332132 0.103635 Rh\n0.500000 0.667869 0.896365 Rh\n0.500000 0.832132 0.396365 Rh\n0.500000 0.167869 0.603634 Rh\n0.000000 0.861152 0.724624 Rh\n0.000000 0.138849 0.275376 Rh\n0.000000 0.361152 0.775376 Rh\n0.000000 0.638849 0.224624 Rh\n0.000000 0.500000 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.06957691713696526,
"volume": 229.96132422054987,
"volume_molar": 8.655371648825929,
"formula_full": "Ga4 As2 Rh10",
"formula_reduced": "Ga2AsRh5",
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"spacegroup": 55
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{
"id": "jvasp-43751",
"created_at": "2022-09-04T14:37:51.449649Z",
"updated_at": "2022-09-04T14:37:51.449674Z",
"structure_string": "Mn8 O13 F3\n1.0\n5.428953 0.011840 0.002139\n-0.023201 6.505045 0.006205\n-0.097521 -0.666368 6.510738\nMn O F\n8 13 3\ndirect\n0.646885 0.374415 0.115271 Mn\n0.318241 0.127798 0.378081 Mn\n0.851810 0.874334 0.123058 Mn\n0.870855 0.381513 0.640832 Mn\n0.143866 0.138860 0.872777 Mn\n0.144225 0.625498 0.374893 Mn\n0.377366 0.611963 0.868947 Mn\n0.645241 0.876115 0.640000 Mn\n0.621380 0.823377 0.904371 O\n0.386074 0.670579 0.593423 O\n0.626265 0.418422 0.838859 O\n0.109478 0.905884 0.321912 O\n0.882771 0.654333 0.577080 O\n0.125515 0.412309 0.829499 O\n0.377591 0.081497 0.656702 O\n0.882144 0.091037 0.670741 O\n0.104187 0.344558 0.426081 O\n0.388964 0.576560 0.154876 O\n0.379508 0.172215 0.095498 O\n0.880079 0.157086 0.072211 O\n0.881798 0.593049 0.171878 O\n0.603573 0.924606 0.350475 F\n0.617621 0.327039 0.413989 F\n0.134563 0.836964 0.908545 F\n",
"nsites": 24,
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"formula_full": "Mn8 O13 F3",
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"formula_anonymous": "A3B8C13",
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"spacegroup": 1
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{
"id": "jvasp-66604",
"created_at": "2022-09-04T14:36:20.736634Z",
"updated_at": "2022-09-04T14:36:20.736662Z",
"structure_string": "Ba4 Mn1 Cr1\n1.0\n-0.000000 4.862634 4.862634\n4.862634 -0.000000 4.862634\n4.862634 4.862634 -0.000000\nBa Mn Cr\n4 1 1\ndirect\n0.124814 0.625062 0.625062 Ba\n0.625062 0.625062 0.625062 Ba\n0.625062 0.124814 0.625062 Ba\n0.625062 0.625062 0.124814 Ba\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Cr\n",
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"formula_full": "Ba4 Mn1 Cr1",
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"spacegroup": 216
},
{
"id": "jvasp-22670",
"created_at": "2022-09-04T14:35:42.550329Z",
"updated_at": "2022-09-04T14:35:42.550356Z",
"structure_string": "Rb2 Mn1 Cl6\n1.0\n5.955374 0.000000 3.438337\n1.985124 5.614781 3.438337\n0.000000 0.000000 6.876674\nRb Mn Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.749999 0.750000 0.750001 Rb\n0.000000 0.000000 0.000000 Mn\n0.234045 0.765955 0.765955 Cl\n0.765954 0.234045 0.234046 Cl\n0.765954 0.234045 0.765955 Cl\n0.765954 0.765955 0.234046 Cl\n0.234045 0.234045 0.765955 Cl\n0.234045 0.765955 0.234046 Cl\n",
"nsites": 9,
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],
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"density": 3.1672996528617627,
"density_atomic": 0.03914012523129982,
"volume": 229.94305579796216,
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"formula_full": "Rb2 Mn1 Cl6",
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"formula_anonymous": "AB2C6",
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"spacegroup": 225
},
{
"id": "jvasp-66468",
"created_at": "2022-09-04T14:36:04.087536Z",
"updated_at": "2022-09-04T14:36:04.087563Z",
"structure_string": "Ba4 Ta1 Si1\n1.0\n-0.000000 4.862400 4.862400\n4.862400 0.000000 4.862400\n4.862400 4.862400 0.000000\nBa Ta Si\n4 1 1\ndirect\n0.126167 0.624611 0.624611 Ba\n0.624611 0.624611 0.624611 Ba\n0.624611 0.126167 0.624611 Ba\n0.624611 0.624611 0.126167 Ba\n0.000000 0.000000 0.000000 Ta\n0.250000 0.250000 0.250000 Si\n",
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],
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"volume": 229.92280222924802,
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"formula_full": "Ba4 Ta1 Si1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-64089",
"created_at": "2022-09-04T14:36:19.969337Z",
"updated_at": "2022-09-04T14:36:19.969369Z",
"structure_string": "Ba4 Pt1 Br1\n1.0\n-0.000000 4.862378 4.862378\n4.862378 -0.000000 4.862378\n4.862378 4.862378 -0.000000\nBa Pt Br\n4 1 1\ndirect\n0.124283 0.625239 0.625239 Ba\n0.625239 0.625239 0.625239 Ba\n0.625239 0.124283 0.625239 Ba\n0.625239 0.625239 0.124283 Ba\n0.000000 0.000000 0.000000 Pt\n0.250000 0.250000 0.250000 Br\n",
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],
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{
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"created_at": "2022-09-04T14:36:45.042300Z",
"updated_at": "2022-09-04T14:36:45.042319Z",
"structure_string": "Cd1 Ga2 Te4\n1.0\n5.634957 -0.000001 -2.583600\n-1.184568 5.509041 -2.583601\n-0.009103 -0.011267 7.417002\nCd Ga Te\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.250000 0.750000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.417941 0.387478 0.278525 Te\n0.108953 0.582058 0.721475 Te\n0.612523 0.139417 0.721475 Te\n0.860583 0.891047 0.278525 Te\n",
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{
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"created_at": "2022-09-04T14:37:08.067073Z",
"updated_at": "2022-09-04T14:37:08.067110Z",
"structure_string": "Mg4 Sn4 O10\n1.0\n3.944622 0.000000 0.000000\n0.000000 5.564451 -0.000000\n0.000000 -0.000000 10.474199\nMg Sn O\n4 4 10\ndirect\n0.500000 0.135130 0.892016 Mg\n0.500000 0.864869 0.107985 Mg\n0.500000 0.635130 0.607985 Mg\n0.500000 0.364870 0.392016 Mg\n0.000000 0.156156 0.611237 Sn\n0.000000 0.843843 0.388763 Sn\n0.000000 0.343844 0.111237 Sn\n0.000000 0.656156 0.888763 Sn\n0.500000 0.266650 0.596613 O\n0.000000 0.791141 0.703028 O\n0.500000 0.766650 0.903387 O\n0.500000 0.233350 0.096613 O\n0.000000 0.500000 0.500000 O\n0.000000 0.708859 0.203028 O\n0.000000 0.208859 0.296972 O\n0.000000 0.000000 0.000000 O\n0.000000 0.291141 0.796972 O\n0.500000 0.733349 0.403387 O\n",
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],
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{
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"created_at": "2022-09-04T14:35:41.971272Z",
"updated_at": "2022-09-04T14:35:41.971291Z",
"structure_string": "K2 Sn1 Hg1 Se4\n1.0\n6.449459 0.055566 -1.842875\n-3.656885 5.312797 -1.842875\n-0.028905 -0.055566 6.707525\nK Sn Hg Se\n2 1 1 4\ndirect\n0.500000 0.000000 0.500000 K\n-0.000000 0.500000 0.500000 K\n0.500001 0.500001 0.000001 Sn\n0.000000 0.000000 0.000000 Hg\n0.444892 0.093253 0.000001 Se\n0.093253 0.444891 0.000001 Se\n0.555109 0.555109 0.648362 Se\n0.906749 0.906749 0.351640 Se\n",
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{
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"structure_string": "K2 Sn1 Hg1 Se4\n1.0\n6.449459 0.055566 -1.842875\n-3.656885 5.312797 -1.842875\n-0.028905 -0.055566 6.707525\nK Sn Hg Se\n2 1 1 4\ndirect\n0.500000 0.000000 0.500000 K\n-0.000000 0.500000 0.500000 K\n0.500001 0.500001 0.000001 Sn\n0.000000 0.000000 0.000000 Hg\n0.444892 0.093253 0.000001 Se\n0.093253 0.444891 0.000001 Se\n0.555109 0.555109 0.648362 Se\n0.906749 0.906749 0.351640 Se\n",
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"formula_full": "K2 Sn1 Hg1 Se4",
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}
]
}