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{
"id": "jvasp-82018",
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"updated_at": "2022-09-04T14:37:13.507517Z",
"structure_string": "Sc2 Hg1 Os1\n1.0\n-10.598157 3.561958 -0.302194\n-8.254466 2.526560 2.612021\n-7.315729 5.181712 0.986080\nSc Hg Os\n2 1 1\ndirect\n0.696757 0.049231 0.049230 Sc\n0.303243 0.950771 0.950769 Sc\n0.499999 0.000001 0.000000 Hg\n0.000000 0.000000 0.000000 Os\n",
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{
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"structure_string": "Ba3 Ti3 O8\n1.0\n5.768993 -0.054785 -0.069278\n-2.931942 4.968701 0.069278\n-0.084131 0.048572 7.011080\nBa Ti O\n3 3 8\ndirect\n0.001570 0.998430 0.001331 Ba\n0.331764 0.668235 0.665340 Ba\n0.666666 0.333333 0.333336 Ba\n0.984564 0.015433 0.517750 Ti\n0.348767 0.651232 0.148922 Ti\n0.666666 0.333333 0.833336 Ti\n0.001837 0.505809 0.006333 O\n0.166667 0.333333 0.333335 O\n0.494190 0.998162 0.006333 O\n0.666667 0.833332 0.333335 O\n0.331495 0.160857 0.660339 O\n0.500211 0.499788 0.993274 O\n0.839142 0.668503 0.660339 O\n0.833121 0.166877 0.673396 O\n",
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{
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"updated_at": "2022-09-04T14:37:13.605386Z",
"structure_string": "Cr3 Cu1 O8\n1.0\n4.937859 -0.045664 -0.054610\n1.869767 4.570317 -0.054392\n0.310905 0.206379 6.290803\nCr Cu O\n3 1 8\ndirect\n0.355068 0.355065 0.737011 Cr\n0.644935 0.644936 0.262986 Cr\n-0.000000 0.000001 0.500003 Cr\n-0.000005 0.000006 0.000014 Cu\n0.784120 0.269738 0.272244 O\n0.240473 0.240455 0.956816 O\n0.269743 0.784121 0.272246 O\n0.768397 0.768396 0.465997 O\n0.730258 0.215888 0.727755 O\n0.231607 0.231609 0.533992 O\n0.215872 0.730263 0.727759 O\n0.759538 0.759531 0.043177 O\n",
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"density": 4.04637648648281,
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"volume": 142.61804690536331,
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"formula_full": "Cr3 Cu1 O8",
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"formula_anonymous": "AB3C8",
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"spacegroup": 12
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{
"id": "jvasp-34237",
"created_at": "2022-09-04T14:37:13.660053Z",
"updated_at": "2022-09-04T14:37:13.660082Z",
"structure_string": "V2 Cd1 O6\n1.0\n3.541701 -0.056023 0.445307\n-1.905026 4.494960 1.364660\n0.914956 -0.314775 6.917519\nV Cd O\n2 1 6\ndirect\n0.546990 0.730007 0.635728 V\n0.453009 0.269992 0.364273 V\n0.000000 0.000000 0.000000 Cd\n0.330580 0.355527 0.694595 O\n0.669419 0.644473 0.305406 O\n0.460610 0.792713 0.871465 O\n0.539389 0.207287 0.128536 O\n0.868819 0.175593 0.438200 O\n0.131181 0.824407 0.561801 O\n",
"nsites": 9,
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"elements": [
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"density": 4.715191339453815,
"density_atomic": 0.08236152768407608,
"volume": 109.274320827588,
"volume_molar": 7.311837127523718,
"formula_full": "V2 Cd1 O6",
"formula_reduced": "V2CdO6",
"formula_anonymous": "AB2C6",
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"spacegroup": 12
},
{
"id": "jvasp-11147",
"created_at": "2022-09-04T14:37:13.661250Z",
"updated_at": "2022-09-04T14:37:13.661276Z",
"structure_string": "Tl2 Cu6 S4\n1.0\n3.864627 -0.000000 0.000000\n-1.932314 6.780471 -2.738471\n0.000000 0.012556 8.428578\nTl Cu S\n2 6 4\ndirect\n0.861005 0.722006 0.952860 Tl\n0.138997 0.277995 0.047140 Tl\n0.409233 0.818464 0.358544 Cu\n0.311752 0.623501 0.588057 Cu\n0.061846 0.123692 0.406077 Cu\n0.938156 0.876308 0.593924 Cu\n0.688250 0.376499 0.411944 Cu\n0.590769 0.181536 0.641456 Cu\n0.476428 0.952854 0.767960 S\n0.523574 0.047146 0.232040 S\n0.812854 0.625705 0.320508 S\n0.187148 0.374295 0.679492 S\n",
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"density": 6.9000452544310455,
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"volume": 220.9952668471432,
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"formula_full": "Tl2 Cu6 S4",
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"spacegroup": 12
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{
"id": "jvasp-29860",
"created_at": "2022-09-04T14:37:13.781057Z",
"updated_at": "2022-09-04T14:37:13.781085Z",
"structure_string": "Mn1 H2 O2\n1.0\n2.919263 -0.165672 -0.102919\n-1.603108 2.776665 0.000000\n-0.111463 -0.064354 4.583715\nMn H O\n1 2 2\ndirect\n-0.000000 0.067498 -0.000000 Mn\n0.625607 0.380144 0.558149 H\n0.374393 0.754536 0.441849 H\n0.674923 0.404932 0.772223 O\n0.325076 0.730007 0.227776 O\n",
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"volume": 35.89488751985643,
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"formula_full": "Mn1 H2 O2",
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"spacegroup": 12
},
{
"id": "jvasp-30354",
"created_at": "2022-09-04T14:37:13.859974Z",
"updated_at": "2022-09-04T14:37:13.860001Z",
"structure_string": "Cr1 Co5 O12\n1.0\n2.437888 4.234718 0.001702\n-2.461462 4.236134 0.000850\n0.002477 0.004302 8.737255\nCr Co O\n1 5 12\ndirect\n0.000000 0.000000 0.000000 Cr\n0.166600 0.666798 0.500000 Co\n0.666708 0.666585 -0.000000 Co\n0.333293 0.333414 -0.000000 Co\n0.833401 0.333200 0.500000 Co\n0.500001 -0.000001 0.500000 Co\n-0.000006 0.329190 0.892211 O\n0.329044 -0.000000 0.107897 O\n0.670816 0.329191 0.107788 O\n0.833049 0.666665 0.605727 O\n0.166397 -0.000001 0.605895 O\n0.166952 0.333333 0.394272 O\n0.500285 0.666666 0.394272 O\n0.670957 -0.000001 0.892102 O\n0.329185 0.670807 0.892211 O\n0.000006 0.670808 0.107788 O\n0.499715 0.333333 0.605727 O\n0.833604 -0.000001 0.394104 O\n",
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"elements": [
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"density": 4.933436612090354,
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"formula_full": "Cr1 Co5 O12",
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"formula_anonymous": "AB5C12",
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"spacegroup": 12
},
{
"id": "jvasp-12971",
"created_at": "2022-09-04T14:37:13.931179Z",
"updated_at": "2022-09-04T14:37:13.931198Z",
"structure_string": "Ti4 Bi2 O11\n1.0\n3.686774 0.000000 0.936577\n1.733718 7.389252 0.899995\n-0.009414 -0.000169 7.761718\nTi Bi O\n4 2 11\ndirect\n0.337513 0.107319 0.217655 Ti\n0.662488 0.892681 0.782345 Ti\n0.381052 0.705273 0.532624 Ti\n0.618949 0.294726 0.467376 Ti\n0.891523 0.358084 0.858871 Bi\n0.108478 0.641916 0.141129 Bi\n0.499999 -0.000000 0.000000 O\n0.855348 0.719488 0.569816 O\n0.708212 0.633717 0.949858 O\n0.799572 0.161301 0.239553 O\n0.563483 0.541625 0.331411 O\n0.436518 0.458375 0.668589 O\n0.375256 0.895545 0.353942 O\n0.624745 0.104455 0.646057 O\n0.291789 0.366282 0.050142 O\n0.200429 0.838698 0.760446 O\n0.144653 0.280512 0.430183 O\n",
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"formula_full": "Ti4 Bi2 O11",
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{
"id": "jvasp-79310",
"created_at": "2022-09-04T14:37:14.103024Z",
"updated_at": "2022-09-04T14:37:14.103046Z",
"structure_string": "Cu1 Hg1 O2\n1.0\n0.000000 3.001230 0.000000\n-3.456824 1.500616 -0.033665\n0.127659 -1.500616 5.504030\nCu Hg O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500001 0.499999 0.500000 Hg\n0.565860 0.086618 0.218338 O\n0.434141 0.913380 0.781663 O\n",
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},
{
"id": "jvasp-80320",
"created_at": "2022-09-04T14:37:14.131274Z",
"updated_at": "2022-09-04T14:37:14.131295Z",
"structure_string": "Cd1 Cu2 Rh1\n1.0\n-8.539961 0.063886 -4.826220\n-8.618654 0.042969 4.946275\n-5.774601 8.087167 0.020231\nCd Cu Rh\n1 2 1\ndirect\n0.500000 -0.000000 0.000000 Cd\n0.757457 0.000118 0.000119 Cu\n0.242542 0.999881 0.999882 Cu\n0.000000 0.000000 0.000000 Rh\n",
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"formula_full": "Cd1 Cu2 Rh1",
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{
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"created_at": "2022-09-04T14:37:14.173218Z",
"updated_at": "2022-09-04T14:37:14.173226Z",
"structure_string": "Mg2 Sb4 O8\n1.0\n3.278033 -0.000044 -0.000368\n-1.638976 6.465510 -0.027507\n-1.637348 -2.953296 9.648151\nMg Sb O\n2 4 8\ndirect\n0.517915 0.266416 0.760971 Mg\n0.517478 0.766645 0.260910 Mg\n0.311009 0.694604 0.918960 Sb\n0.310519 0.194765 0.419110 Sb\n0.724868 0.838297 0.602776 Sb\n0.724378 0.338457 0.102927 Sb\n0.342188 0.438217 0.238710 O\n0.342449 0.937939 0.738588 O\n0.692943 0.095126 0.283298 O\n0.693202 0.594848 0.783176 O\n0.891197 0.659518 0.115309 O\n0.891535 0.159401 0.615314 O\n0.144192 0.373544 0.906575 O\n0.143857 0.873661 0.406571 O\n",
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{
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"created_at": "2022-09-04T14:37:14.165442Z",
"updated_at": "2022-09-04T14:37:14.165452Z",
"structure_string": "Ti1 Ga4 O8\n1.0\n2.995239 0.000030 0.615389\n1.407969 6.164442 0.744346\n-0.101498 0.158747 8.091700\nTi Ga O\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Ti\n0.537206 0.640230 0.285369 Ga\n0.760040 0.844194 0.635734 Ga\n0.239960 0.155806 0.364266 Ga\n0.462794 0.359770 0.714631 Ga\n0.891462 0.526653 0.690418 O\n0.558210 0.806205 0.077374 O\n0.441790 0.193796 0.922626 O\n0.835101 0.109299 0.220515 O\n0.108538 0.473347 0.309583 O\n0.644913 0.169153 0.541021 O\n0.355087 0.830847 0.458980 O\n0.164900 0.890702 0.779486 O\n",
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}