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{
"id": "jvasp-86452",
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{
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{
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"structure_string": "Cu4 S3 N1\n1.0\n3.950829 -0.000000 -0.000000\n-0.000000 3.950829 -0.000000\n0.000000 0.000000 8.409907\nCu S N\n4 3 1\ndirect\n0.500000 -0.000000 0.818945 Cu\n-0.000000 0.500000 0.818945 Cu\n0.500000 -0.000000 0.181055 Cu\n-0.000000 0.500000 0.181055 Cu\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.687870 S\n0.500000 0.500000 0.312130 S\n-0.000000 -0.000000 0.500000 N\n",
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{
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"structure_string": "Cu4 S4 O16\n1.0\n4.871174 0.000000 0.000000\n0.000000 6.710214 0.000000\n0.000000 0.000000 8.468999\nCu S O\n4 4 16\ndirect\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.953780 0.750000 0.683325 S\n0.453780 0.250000 0.816675 S\n0.046219 0.250000 0.316675 S\n0.546219 0.750000 0.183325 S\n0.067620 0.250000 0.135347 O\n0.567620 0.750000 0.364653 O\n0.241063 0.750000 0.633967 O\n0.741062 0.250000 0.866033 O\n0.758937 0.250000 0.366033 O\n0.258937 0.750000 0.133967 O\n0.684301 0.934426 0.131496 O\n0.315698 0.065574 0.868504 O\n0.315698 0.434426 0.868504 O\n0.815698 0.565573 0.631496 O\n0.432379 0.250000 0.635347 O\n0.815698 0.934426 0.631496 O\n0.684301 0.565573 0.131496 O\n0.184301 0.434426 0.368504 O\n0.184301 0.065574 0.368504 O\n0.932379 0.750000 0.864653 O\n",
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{
"id": "jvasp-85835",
"created_at": "2022-09-04T14:36:17.821002Z",
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"structure_string": "Cu4 S8\n1.0\n0.000174 5.825258 0.000000\n0.000000 0.000000 5.825074\n5.825745 0.000174 0.000000\nCu S\n4 8\ndirect\n-0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 -0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.100872 0.600883 0.899132 S\n0.899127 0.399117 0.100868 S\n0.399129 0.100878 0.899143 S\n0.899127 0.100883 0.600868 S\n0.600870 0.600878 0.600858 S\n0.399130 0.399121 0.399143 S\n0.100873 0.899116 0.399132 S\n0.600870 0.899121 0.100857 S\n",
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{
"id": "jvasp-86334",
"created_at": "2022-09-04T14:36:03.691258Z",
"updated_at": "2022-09-04T14:36:03.691272Z",
"structure_string": "Cu4 S8\n1.0\n0.000174 5.825258 0.000000\n0.000000 0.000000 5.825074\n5.825745 0.000174 0.000000\nCu S\n4 8\ndirect\n-0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 -0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.100872 0.600883 0.899132 S\n0.899127 0.399117 0.100868 S\n0.399129 0.100878 0.899143 S\n0.899127 0.100883 0.600868 S\n0.600870 0.600878 0.600858 S\n0.399130 0.399121 0.399143 S\n0.100873 0.899116 0.399132 S\n0.600870 0.899121 0.100857 S\n",
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"spacegroup": 205
},
{
"id": "jvasp-20464",
"created_at": "2022-09-04T14:38:16.511910Z",
"updated_at": "2022-09-04T14:38:16.511943Z",
"structure_string": "Cu4 Sb2\n1.0\n4.051294 0.000000 0.000000\n0.000000 4.051294 0.000000\n0.000000 0.000000 6.162025\nCu Sb\n4 2\ndirect\n0.499999 0.499999 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.499999 0.264159 Cu\n0.499999 0.000000 0.735840 Cu\n0.000000 0.499999 0.699127 Sb\n0.499999 0.000000 0.300872 Sb\n",
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{
"id": "jvasp-95186",
"created_at": "2022-09-04T14:36:17.890047Z",
"updated_at": "2022-09-04T14:36:17.890076Z",
"structure_string": "Cu4 Sb4 Pb4 S12\n1.0\n7.876434 0.000022 0.000043\n0.000032 8.215228 0.000077\n-0.000016 -0.000070 8.761485\nCu Sb Pb S\n4 4 4 12\ndirect\n0.242832 0.277932 0.428813 Cu\n0.742835 0.722069 0.928809 Cu\n0.757166 0.277930 0.428803 Cu\n0.257173 0.722069 0.928813 Cu\n0.499994 0.073093 0.054332 Sb\n-0.000000 0.926906 0.554335 Sb\n0.500004 0.490272 0.664169 Sb\n0.000000 0.509727 0.164169 Sb\n0.499998 0.559320 0.184661 Pb\n0.000000 0.440680 0.684662 Pb\n0.499999 0.926649 0.502453 Pb\n0.999992 0.073353 0.002452 Pb\n0.499998 0.232487 0.298277 S\n0.000003 0.767513 0.798281 S\n0.000003 0.238187 0.288172 S\n0.265185 0.564852 0.484476 S\n0.500002 0.761812 0.788173 S\n0.234815 0.435147 0.984470 S\n0.763232 0.108139 0.644183 S\n0.734818 0.564852 0.484470 S\n0.236762 0.108138 0.644188 S\n0.765182 0.435146 0.984475 S\n0.263230 0.891864 0.144186 S\n0.736759 0.891861 0.144185 S\n",
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"spacegroup": 31
},
{
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"created_at": "2022-09-04T14:37:17.253854Z",
"updated_at": "2022-09-04T14:37:17.253882Z",
"structure_string": "Cu4 Sb4 S8\n1.0\n3.825881 -0.000000 0.000000\n-0.000000 6.125428 0.000000\n0.000000 0.000000 14.524405\nCu Sb S\n4 4 8\ndirect\n0.250000 0.250277 0.173331 Cu\n0.250000 0.750277 0.326669 Cu\n0.750000 0.749723 0.826669 Cu\n0.750000 0.249723 0.673332 Cu\n0.250000 0.729055 0.562214 Sb\n0.750000 0.270946 0.437786 Sb\n0.250000 0.229054 0.937787 Sb\n0.750000 0.770946 0.062214 Sb\n0.250000 0.125875 0.597521 S\n0.750000 0.874126 0.402479 S\n0.250000 0.625875 0.902479 S\n0.750000 0.374126 0.097521 S\n0.750000 0.625407 0.676979 S\n0.250000 0.874594 0.176979 S\n0.750000 0.125407 0.823021 S\n0.250000 0.374593 0.323021 S\n",
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{
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"structure_string": "Cu4 Sb4 Se8\n1.0\n4.034973 0.000000 0.000000\n0.000000 6.442853 0.000000\n0.000000 0.000000 15.081942\nCu Sb Se\n4 4 8\ndirect\n0.749999 0.749287 0.171796 Cu\n0.250000 0.250713 0.828204 Cu\n0.749999 0.249287 0.328204 Cu\n0.250000 0.750712 0.671796 Cu\n0.749999 0.771616 0.941377 Sb\n0.250000 0.728383 0.441377 Sb\n0.749999 0.271616 0.558623 Sb\n0.250000 0.228384 0.058623 Sb\n0.250000 0.375659 0.675582 Se\n0.749999 0.372056 0.903257 Se\n0.749999 0.624341 0.324418 Se\n0.250000 0.875658 0.824418 Se\n0.749999 0.872055 0.596743 Se\n0.250000 0.627944 0.096743 Se\n0.250000 0.127944 0.403257 Se\n0.749999 0.124341 0.175582 Se\n",
"nsites": 16,
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{
"id": "jvasp-13423",
"created_at": "2022-09-04T14:37:03.941223Z",
"updated_at": "2022-09-04T14:37:03.941249Z",
"structure_string": "Cu4 Se12 Br4\n1.0\n4.597282 0.000000 0.000000\n0.000000 7.680839 0.000000\n0.000000 0.000000 14.525178\nCu Se Br\n4 12 4\ndirect\n0.802047 0.749995 0.757526 Cu\n0.197953 0.250005 0.757526 Cu\n0.197953 0.249995 0.257526 Cu\n0.802047 0.750005 0.257526 Cu\n0.901194 0.350564 0.132862 Se\n0.098762 0.649447 0.882247 Se\n0.098762 0.850554 0.382247 Se\n0.901238 0.350553 0.882247 Se\n0.168524 0.273376 0.507560 Se\n0.901238 0.149447 0.382247 Se\n0.831475 0.773377 0.007560 Se\n0.168524 0.226624 0.007560 Se\n0.831475 0.726624 0.507560 Se\n0.098805 0.850565 0.632862 Se\n0.901194 0.149436 0.632862 Se\n0.098805 0.649436 0.132862 Se\n0.500000 0.000000 0.192900 Br\n0.500000 0.500000 0.322210 Br\n0.500000 0.000000 0.822210 Br\n0.500000 0.500000 0.692900 Br\n",
"nsites": 20,
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],
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"formula_full": "Cu4 Se12 Br4",
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"spacegroup": 53
},
{
"id": "jvasp-58910",
"created_at": "2022-09-04T14:37:04.033854Z",
"updated_at": "2022-09-04T14:37:04.033879Z",
"structure_string": "Cu4 Se12 Br4\n1.0\n4.593065 0.000000 0.000000\n0.000000 7.683293 0.000000\n0.000000 0.000000 14.526057\nCu Se Br\n4 12 4\ndirect\n0.802361 0.750015 0.757524 Cu\n0.197638 0.249985 0.757524 Cu\n0.197638 0.250015 0.257524 Cu\n0.802361 0.749984 0.257524 Cu\n0.900854 0.350675 0.132849 Se\n0.099109 0.649333 0.882252 Se\n0.099109 0.850666 0.382252 Se\n0.900890 0.350666 0.882252 Se\n0.168168 0.273415 0.507555 Se\n0.900890 0.149334 0.382252 Se\n0.831831 0.773414 0.007555 Se\n0.168168 0.226585 0.007555 Se\n0.831831 0.726585 0.507555 Se\n0.099145 0.850675 0.632849 Se\n0.900854 0.149324 0.632849 Se\n0.099145 0.649324 0.132849 Se\n0.499999 0.000000 0.192925 Br\n0.499999 0.500000 0.322215 Br\n0.499999 0.000000 0.822215 Br\n0.499999 0.500000 0.692925 Br\n",
"nsites": 20,
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],
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"volume": 512.622578354649,
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"formula_full": "Cu4 Se12 Br4",
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}
]
}