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{
"id": "jvasp-34315",
"created_at": "2022-09-04T14:37:12.211884Z",
"updated_at": "2022-09-04T14:37:12.211919Z",
"structure_string": "Cu2 Se2 O8\n1.0\n4.892506 0.196590 0.000000\n-1.909757 4.508668 0.000000\n0.000000 0.000000 6.517556\nCu Se O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.647697 0.352303 0.250000 Se\n0.352303 0.647697 0.750001 Se\n0.757039 0.242962 0.467392 O\n0.242961 0.757039 0.532609 O\n0.228257 0.275053 0.750001 O\n0.771743 0.724947 0.250000 O\n0.757039 0.242962 0.032608 O\n0.242961 0.757039 0.967392 O\n0.724947 0.771743 0.750001 O\n0.275053 0.228257 0.250000 O\n",
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{
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"structure_string": "Cu2 Se2 O8\n1.0\n-2.785768 -4.026435 -0.000000\n-2.785768 4.026435 0.000000\n0.000000 0.000000 -6.516570\nCu Se O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.352344 0.647658 0.250001 Se\n0.647658 0.352344 0.750001 Se\n0.243000 0.757002 0.032562 O\n0.228297 0.275014 0.250001 O\n0.724987 0.771704 0.250001 O\n0.243000 0.757002 0.467437 O\n0.757002 0.243000 0.532562 O\n0.275014 0.228297 0.750001 O\n0.771704 0.724987 0.750001 O\n0.757002 0.243000 0.967437 O\n",
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{
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"updated_at": "2022-09-04T14:35:47.279960Z",
"structure_string": "Cu8 Se8 O24\n1.0\n7.604611 0.000000 -1.179844\n0.000000 8.353040 0.000000\n0.066181 0.000000 8.567783\nCu Se O\n8 8 24\ndirect\n0.470397 0.797544 0.030988 Cu\n0.411410 0.391649 0.613350 Cu\n0.588590 0.608351 0.386651 Cu\n0.088590 0.891649 0.886650 Cu\n0.529603 0.202456 0.969012 Cu\n0.911410 0.108351 0.113350 Cu\n0.029603 0.297544 0.469012 Cu\n0.970397 0.702456 0.530988 Cu\n0.189856 0.866653 0.295695 Se\n0.677068 0.975292 0.329421 Se\n0.689855 0.633347 0.795695 Se\n0.322932 0.024708 0.670579 Se\n0.810144 0.133347 0.704305 Se\n0.177068 0.524708 0.829420 Se\n0.310144 0.366653 0.204305 Se\n0.822932 0.475292 0.170580 Se\n0.662366 0.931884 0.129069 O\n0.432232 0.424346 0.389247 O\n0.381884 0.789491 0.239006 O\n0.567767 0.575653 0.610754 O\n0.745146 0.790206 0.425093 O\n0.120037 0.930865 0.659790 O\n0.618116 0.210509 0.760994 O\n0.620037 0.569135 0.159791 O\n0.837634 0.431884 0.370932 O\n0.881884 0.710509 0.739006 O\n0.067768 0.924346 0.110754 O\n0.754854 0.290206 0.074907 O\n0.118116 0.289491 0.260994 O\n0.879963 0.069135 0.340210 O\n0.337634 0.068116 0.870931 O\n0.245146 0.709794 0.925093 O\n0.081983 0.694709 0.335636 O\n0.918017 0.305291 0.664364 O\n0.254854 0.209794 0.574907 O\n0.162366 0.568116 0.629068 O\n0.379963 0.430865 0.840210 O\n0.418017 0.194709 0.164364 O\n0.581983 0.805291 0.835636 O\n0.932232 0.075654 0.889247 O\n",
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"density_atomic": 0.0734090846411915,
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"formula_full": "Cu8 Se8 O24",
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{
"id": "jvasp-115971",
"created_at": "2022-09-04T14:38:40.184463Z",
"updated_at": "2022-09-04T14:38:40.184489Z",
"structure_string": "Cu1 Se1 I1\n1.0\n5.066200 0.000000 -0.000000\n-2.533100 4.387458 -0.000000\n0.000000 0.000000 3.717865\nCu Se I\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Cu\n0.666667 0.333334 0.000000 Se\n0.333334 0.666668 0.000000 I\n",
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"density": 5.413456462593965,
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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",
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"elements": [
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"density_atomic": 0.03899408429410991,
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"formula_full": "Cu4 Se12 Br4",
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"spacegroup": 53
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{
"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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"formula_full": "Cu4 Se12 Br4",
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"spacegroup": 53
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{
"id": "jvasp-85902",
"created_at": "2022-09-04T14:36:02.383087Z",
"updated_at": "2022-09-04T14:36:02.383118Z",
"structure_string": "Cu2 Se4 O10\n1.0\n5.044460 0.000000 0.000000\n-2.522230 5.691921 -2.270197\n0.000000 0.001156 7.820023\nCu Se O\n2 4 10\ndirect\n0.500000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.207081 0.286844 0.331117 Se\n0.920237 0.713156 0.168882 Se\n0.792919 0.713157 0.668882 Se\n0.079763 0.286844 0.831117 Se\n0.399366 0.255341 0.493703 O\n0.144025 0.744659 0.006297 O\n0.600634 0.744660 0.506297 O\n0.855975 0.255341 0.993702 O\n0.397458 0.256004 0.151974 O\n0.141454 0.743996 0.348025 O\n0.115022 0.000001 0.750000 O\n0.884979 0.000000 0.250000 O\n0.858546 0.256004 0.651974 O\n0.602542 0.743996 0.848025 O\n",
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"density": 4.458676138492203,
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"volume": 224.5469610644209,
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"formula_full": "Cu2 Se4 O10",
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{
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"created_at": "2022-09-04T14:35:50.829216Z",
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"structure_string": "Cu4 Se8 Cl4\n1.0\n0.000000 7.753843 0.082524\n4.874678 0.000000 0.000000\n0.000000 -5.104377 -10.217021\nCu Se Cl\n4 8 4\ndirect\n0.175544 0.329010 0.247072 Cu\n0.824455 0.829010 0.252929 Cu\n0.824455 0.670991 0.752929 Cu\n0.175544 0.170990 0.747072 Cu\n0.293064 0.504038 0.647432 Se\n0.706935 0.004038 0.852569 Se\n0.706936 0.495962 0.352569 Se\n0.293064 -0.004038 0.147432 Se\n0.575888 0.333407 0.652741 Se\n0.424111 0.833407 0.847259 Se\n0.424111 0.666593 0.347259 Se\n0.575889 0.166593 0.152741 Se\n0.902193 0.576806 0.111282 Cl\n0.097807 0.076806 0.388718 Cl\n0.097807 0.423194 0.888718 Cl\n0.902193 0.923194 0.611282 Cl\n",
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{
"id": "jvasp-5686",
"created_at": "2022-09-04T14:36:57.563118Z",
"updated_at": "2022-09-04T14:36:57.563132Z",
"structure_string": "Cu4 Se8 Br4\n1.0\n0.000000 7.937295 0.149306\n4.894470 0.000000 0.000000\n0.000000 -5.196536 -10.725270\nCu Se Br\n4 8 4\ndirect\n0.683508 0.330221 0.747427 Cu\n0.316491 0.830221 0.752573 Cu\n0.316492 0.669779 0.252573 Cu\n0.683508 0.169779 0.247427 Cu\n0.201474 0.003887 0.347861 Se\n0.798526 0.503887 0.152138 Se\n0.798526 -0.003887 0.652138 Se\n0.201473 0.496113 0.847861 Se\n0.075884 0.168083 0.657433 Se\n0.924116 0.668083 0.842566 Se\n0.924116 0.831917 0.342566 Se\n0.075884 0.331917 0.157433 Se\n0.603292 0.420760 0.394388 Br\n0.396708 0.920760 0.105612 Br\n0.396708 0.579240 0.605612 Br\n0.603292 0.079240 0.894388 Br\n",
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{
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{
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"updated_at": "2022-09-04T14:37:32.861219Z",
"structure_string": "Cu2 Se4\n1.0\n3.799628 0.000000 0.000000\n0.000000 5.068688 0.000000\n0.000000 0.000000 6.252575\nCu Se\n2 4\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.186526 0.385001 Se\n0.000000 0.813475 0.615000 Se\n0.500000 0.686526 0.114999 Se\n0.500000 0.313475 0.885001 Se\n",
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},
{
"id": "jvasp-57685",
"created_at": "2022-09-04T14:38:34.309524Z",
"updated_at": "2022-09-04T14:38:34.309547Z",
"structure_string": "Cu4 Se8\n1.0\n6.180998 0.000000 0.000000\n-0.000000 6.180998 0.000000\n0.000000 0.000000 6.180998\nCu Se\n4 8\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.388991 0.388991 0.388991 Se\n0.111009 0.611009 0.888991 Se\n0.888991 0.111009 0.611009 Se\n0.611009 0.888991 0.111009 Se\n0.611009 0.611009 0.611009 Se\n0.888991 0.388991 0.111009 Se\n0.111009 0.888991 0.388991 Se\n0.388991 0.111009 0.888991 Se\n",
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"spacegroup": 205
}
]
}