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{
"id": "jvasp-45598",
"created_at": "2022-09-04T14:37:28.408443Z",
"updated_at": "2022-09-04T14:37:28.408462Z",
"structure_string": "Ca2 Mn2 Ge4 O12\n1.0\n5.386762 -0.116983 1.079899\n1.227478 6.737217 0.816889\n-0.135078 0.100172 6.894622\nCa Mn Ge O\n2 2 4 12\ndirect\n0.750000 0.307632 0.692368 Ca\n0.250000 0.692368 0.307632 Ca\n0.750000 0.907962 0.092039 Mn\n0.250000 0.092039 0.907961 Mn\n0.768720 0.384694 0.185817 Ge\n0.731280 0.814183 0.615306 Ge\n0.231280 0.615306 0.814183 Ge\n0.268720 0.185817 0.384694 Ge\n0.637927 0.984555 0.792997 O\n0.862073 0.207004 0.015446 O\n0.644829 0.626614 0.107051 O\n0.855171 0.892950 0.373387 O\n0.355171 0.373387 0.892949 O\n0.977280 0.605895 0.677352 O\n0.022719 0.394106 0.322648 O\n0.477280 0.677353 0.605894 O\n0.137927 0.792997 0.984554 O\n0.522719 0.322648 0.394106 O\n0.144829 0.107051 0.626613 O\n0.362073 0.015446 0.207003 O\n",
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{
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"structure_string": "Ca2 Al4 Si2 O12\n1.0\n0.015720 0.000000 5.307478\n-4.667894 4.341420 1.325676\n-4.667894 -4.341420 1.325676\nCa Al Si O\n2 4 2 12\ndirect\n0.240079 0.321256 0.693568 Ca\n0.740079 0.693568 0.321256 Ca\n0.210548 0.809151 0.612460 Al\n0.710549 0.612460 0.809151 Al\n0.261080 0.910861 0.088846 Al\n0.761080 0.088846 0.910861 Al\n0.281760 0.382543 0.188752 Si\n0.781760 0.188752 0.382543 Si\n0.623640 0.827491 0.975534 O\n0.012987 0.333390 0.358366 O\n0.700098 0.110052 0.626549 O\n0.874605 0.020083 0.200589 O\n0.512987 0.358366 0.333390 O\n0.322952 0.914228 0.358217 O\n0.374605 0.200589 0.020083 O\n0.972263 0.661034 0.607021 O\n0.822952 0.358217 0.914228 O\n0.123639 0.975534 0.827491 O\n0.200098 0.626549 0.110052 O\n0.472263 0.607021 0.661034 O\n",
"nsites": 20,
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"formula_full": "Ca2 Al4 Si2 O12",
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{
"id": "jvasp-49603",
"created_at": "2022-09-04T14:37:28.173052Z",
"updated_at": "2022-09-04T14:37:28.173080Z",
"structure_string": "Mg4 Sb4 O12\n1.0\n0.000000 5.531004 0.003146\n7.923919 0.000000 0.000000\n0.000000 -0.178371 -5.545478\nMg Sb O\n4 4 12\ndirect\n0.511293 0.250000 0.532725 Mg\n0.488706 0.750000 0.467274 Mg\n0.977841 0.250000 0.025066 Mg\n0.022158 0.750000 0.974933 Mg\n0.500000 0.500000 -0.000000 Sb\n0.500000 0.000000 -0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.311289 0.429133 0.353714 O\n0.639811 0.250000 0.880781 O\n0.688711 0.929134 0.646286 O\n0.139010 0.750000 0.600657 O\n0.136401 0.069135 0.819576 O\n0.863599 0.930865 0.180424 O\n0.136401 0.430865 0.819576 O\n0.311289 0.070867 0.353714 O\n0.860990 0.250000 0.399342 O\n0.688711 0.570867 0.646286 O\n0.863599 0.569135 0.180424 O\n0.360189 0.750000 0.119219 O\n",
"nsites": 20,
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"volume": 243.03848037827993,
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"formula_full": "Mg4 Sb4 O12",
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"formula_anonymous": "ABC3",
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"spacegroup": 11
},
{
"id": "jvasp-30217",
"created_at": "2022-09-04T14:37:28.052751Z",
"updated_at": "2022-09-04T14:37:28.052778Z",
"structure_string": "Ga2 H10 N4 F4\n1.0\n-0.000000 5.909071 0.000000\n-5.422027 2.954535 -0.165196\n0.140043 0.000000 4.962544\nGa H N F\n2 10 4 4\ndirect\n0.500000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.888656 0.222687 0.570030 H\n0.952037 0.390014 0.795043 H\n0.365325 0.269349 0.923232 H\n0.270883 0.458235 0.656164 H\n0.657950 0.390014 0.795043 H\n0.634675 0.730652 0.076766 H\n0.342050 0.609987 0.204956 H\n0.047964 0.609987 0.204956 H\n0.111344 0.777314 0.429969 H\n0.729117 0.541766 0.343835 H\n0.642025 0.715952 0.280066 N\n0.144560 0.710880 0.231360 N\n0.855440 0.289121 0.768638 N\n0.357975 0.284049 0.719932 N\n0.157906 0.157442 0.241453 F\n0.315348 0.842559 0.758545 F\n0.842094 0.842559 0.758545 F\n0.684652 0.157442 0.241453 F\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.1258978477773937,
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"formula_full": "Ga2 H10 N4 F4",
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"formula_anonymous": "AB2C2D5",
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{
"id": "jvasp-21352",
"created_at": "2022-09-04T14:37:14.762322Z",
"updated_at": "2022-09-04T14:37:14.762336Z",
"structure_string": "Ca2 Si4 W2 O12\n1.0\n4.943198 -0.053343 0.961701\n1.042048 6.732058 0.965328\n-0.174646 0.386164 6.867220\nCa Si W O\n2 4 2 12\ndirect\n0.750000 0.278863 0.721137 Ca\n0.250001 0.721137 0.278864 Ca\n0.290896 0.206220 0.397814 Si\n0.209103 0.602186 0.793780 Si\n0.790896 0.397815 0.206220 Si\n0.709104 0.793780 0.602186 Si\n0.249998 0.066039 0.933962 W\n0.749999 0.933964 0.066038 W\n0.639566 0.942565 0.767435 O\n0.860434 0.232565 0.057435 O\n0.677494 0.622440 0.112577 O\n0.822506 0.887425 0.377560 O\n0.322505 0.377559 0.887423 O\n0.942872 0.601836 0.678360 O\n0.057127 0.398164 0.321640 O\n0.442873 0.678360 0.601837 O\n0.360433 0.057436 0.232565 O\n0.557128 0.321641 0.398163 O\n0.177494 0.112575 0.622440 O\n0.139567 0.767436 0.942565 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 5.463914675000354,
"density_atomic": 0.08749199858556825,
"volume": 228.59233213697541,
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"formula_full": "Ca2 Si4 W2 O12",
"formula_reduced": "CaSi2WO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 15
},
{
"id": "jvasp-42378",
"created_at": "2022-09-04T14:37:12.876144Z",
"updated_at": "2022-09-04T14:37:12.876173Z",
"structure_string": "Na8 Sn4 O8\n1.0\n5.152919 0.000000 0.000000\n0.000000 6.657421 0.000000\n0.000000 0.000000 9.655585\nNa Sn O\n8 4 8\ndirect\n-0.006147 0.623526 0.422574 Na\n0.008623 0.128862 0.759304 Na\n0.491377 0.871137 0.259305 Na\n0.506147 0.376474 0.922574 Na\n0.493854 0.876474 0.577426 Na\n0.508623 0.371138 0.240695 Na\n0.991377 0.628862 0.740695 Na\n0.006147 0.123526 0.077426 Na\n0.015026 0.601569 0.074069 Sn\n0.484974 0.398431 0.574068 Sn\n0.515026 0.898431 0.925931 Sn\n-0.015026 0.101569 0.425931 Sn\n0.001394 0.891756 0.580220 O\n0.077762 0.343186 0.557568 O\n0.422238 0.656814 0.057568 O\n0.498606 0.108244 0.080220 O\n0.501394 0.608244 0.419780 O\n0.577762 0.156814 0.442432 O\n0.922238 0.843186 0.942431 O\n0.998606 0.391756 0.919780 O\n",
"nsites": 20,
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],
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"density_atomic": 0.060379855166760296,
"volume": 331.23630298156456,
"volume_molar": 9.973758206884948,
"formula_full": "Na8 Sn4 O8",
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"formula_anonymous": "AB2C2",
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"spacegroup": 19
},
{
"id": "jvasp-23379",
"created_at": "2022-09-04T14:37:32.830692Z",
"updated_at": "2022-09-04T14:37:32.830717Z",
"structure_string": "Th8 S12\n1.0\n3.937936 -0.000000 0.000000\n-0.000000 10.944467 0.000000\n0.000000 0.000000 10.902713\nTh S\n8 12\ndirect\n0.250000 0.315307 0.981979 Th\n0.250000 0.985685 0.803721 Th\n0.750001 0.485685 0.696279 Th\n0.250000 0.514315 0.303721 Th\n0.750001 0.815307 0.518020 Th\n0.250000 0.184693 0.481979 Th\n0.750001 0.014315 0.196279 Th\n0.750001 0.684693 0.018021 Th\n0.250000 0.555553 0.875844 S\n0.250000 0.295846 0.720039 S\n0.750001 0.377156 0.447286 S\n0.250000 0.204154 0.220039 S\n0.250000 0.622844 0.552713 S\n0.250000 0.877156 0.052714 S\n0.750001 0.795846 0.779961 S\n0.750001 0.122844 0.947286 S\n0.250000 0.944448 0.375844 S\n0.750001 0.055553 0.624155 S\n0.750001 0.704154 0.279961 S\n0.750001 0.444448 0.124155 S\n",
"nsites": 20,
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"elements": [
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],
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"density": 7.919713586356099,
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"volume": 469.8917820717789,
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"formula_full": "Th8 S12",
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},
{
"id": "jvasp-56337",
"created_at": "2022-09-04T14:37:32.711930Z",
"updated_at": "2022-09-04T14:37:32.711959Z",
"structure_string": "K8 P12\n1.0\n7.538205 0.000000 3.356825\n3.769101 7.321844 1.678412\n-0.048736 0.000000 10.251882\nK P\n8 12\ndirect\n0.249115 0.250000 0.501768 K\n0.500883 0.250000 0.998231 K\n0.990168 0.750000 0.019662 K\n0.259831 0.750000 0.480338 K\n0.740168 0.250000 0.519662 K\n0.499116 0.750000 0.001768 K\n0.750884 0.750000 0.498231 K\n0.009831 0.250000 0.980338 K\n0.572519 0.399216 0.246008 P\n0.971735 0.600783 0.746008 P\n0.726301 0.547396 0.250000 P\n0.717742 0.100784 0.253992 P\n0.282257 0.899216 0.746008 P\n0.023699 0.952603 0.250000 P\n0.181474 0.100784 0.246008 P\n0.273698 0.452603 0.750000 P\n0.818525 0.899216 0.753992 P\n0.427480 0.600783 0.753992 P\n0.976300 0.047396 0.750000 P\n0.028264 0.399216 0.253992 P\n",
"nsites": 20,
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"volume": 567.0357157135487,
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{
"id": "jvasp-49596",
"created_at": "2022-09-04T14:37:28.392958Z",
"updated_at": "2022-09-04T14:37:28.392976Z",
"structure_string": "Mg4 Cr2 Sb2 O12\n1.0\n0.000000 5.132471 0.002029\n7.601631 0.000000 0.000000\n0.000000 -0.049838 -5.330544\nMg Cr Sb O\n4 2 2 12\ndirect\n0.481110 0.750000 0.427265 Mg\n0.518890 0.250000 0.572734 Mg\n0.998742 0.750000 0.959806 Mg\n0.001258 0.250000 0.040193 Mg\n0.500000 0.500000 -0.000000 Cr\n0.500000 0.000000 -0.000000 Cr\n-0.000000 0.500000 0.500000 Sb\n-0.000000 0.000000 0.500000 Sb\n0.320544 0.570685 0.682522 O\n0.626076 0.750000 0.069644 O\n0.679456 0.070685 0.317477 O\n0.139430 0.250000 0.427656 O\n0.178994 0.929230 0.187114 O\n0.821005 0.070770 0.812885 O\n0.178994 0.570770 0.187114 O\n0.320544 0.929315 0.682522 O\n0.860569 0.750000 0.572343 O\n0.679456 0.429315 0.317477 O\n0.821005 0.429230 0.812885 O\n0.373924 0.250000 0.930355 O\n",
"nsites": 20,
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"volume": 207.97120857400643,
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"formula_full": "Mg4 Cr2 Sb2 O12",
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"spacegroup": 11
},
{
"id": "jvasp-55532",
"created_at": "2022-09-04T14:37:13.384968Z",
"updated_at": "2022-09-04T14:37:13.384982Z",
"structure_string": "Pb4 S4 O12\n1.0\n5.528873 0.000000 0.000000\n-0.000000 6.832260 0.000000\n0.000000 0.000000 7.908667\nPb S O\n4 4 12\ndirect\n0.250000 0.366259 0.685754 Pb\n0.750000 0.633741 0.314247 Pb\n0.750000 0.866259 0.814247 Pb\n0.250000 0.133741 0.185753 Pb\n0.750000 0.351977 0.966391 S\n0.250000 0.648023 0.033609 S\n0.250000 0.851977 0.533610 S\n0.750000 0.148023 0.466391 S\n0.250000 0.984375 0.689519 O\n0.750000 0.015625 0.310482 O\n0.529991 0.284879 0.438785 O\n0.029992 0.715121 0.561215 O\n0.470008 0.784879 0.061215 O\n0.529991 0.215121 0.938786 O\n0.470008 0.715121 0.561215 O\n0.970008 0.284879 0.438785 O\n0.250000 0.515625 0.189519 O\n0.029992 0.784879 0.061215 O\n0.970008 0.215121 0.938786 O\n0.750000 0.484375 0.810482 O\n",
"nsites": 20,
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],
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"density_atomic": 0.06694616550944278,
"volume": 298.7475062657471,
"volume_molar": 8.995497672156556,
"formula_full": "Pb4 S4 O12",
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"spacegroup": 62
},
{
"id": "jvasp-49853",
"created_at": "2022-09-04T14:37:15.191593Z",
"updated_at": "2022-09-04T14:37:15.191621Z",
"structure_string": "Tm4 Ga4 O12\n1.0\n5.220241 0.000000 0.000000\n0.000000 5.558169 0.000000\n0.000000 0.000000 7.549633\nTm Ga O\n4 4 12\ndirect\n0.021245 0.072614 0.990932 Tm\n0.478755 0.572614 0.990932 Tm\n0.521245 0.427386 0.490932 Tm\n0.978755 0.927386 0.490932 Tm\n0.000000 0.499994 0.240929 Ga\n0.500000 0.999994 0.240929 Ga\n0.500000 0.000006 0.740929 Ga\n-0.000000 0.500006 0.740929 Ga\n0.809970 0.193058 0.301091 O\n0.690030 0.693058 0.301091 O\n0.690040 0.693082 0.680753 O\n0.619256 0.956824 0.990925 O\n0.380744 0.043176 0.490926 O\n0.190040 0.806918 0.180753 O\n0.309970 0.306942 0.801091 O\n0.190030 0.806942 0.801091 O\n0.809960 0.193082 0.680753 O\n0.119256 0.543176 0.490926 O\n0.309960 0.306918 0.180753 O\n0.880744 0.456824 0.990925 O\n",
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],
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"volume": 219.0524633271205,
"volume_molar": 6.5958238399032885,
"formula_full": "Tm4 Ga4 O12",
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"spacegroup": 62
},
{
"id": "jvasp-36555",
"created_at": "2022-09-04T14:37:28.871119Z",
"updated_at": "2022-09-04T14:37:28.871136Z",
"structure_string": "Cr12 N8\n1.0\n4.763773 0.000000 0.000000\n0.000000 5.158279 0.000000\n0.000000 0.000000 7.404823\nCr N\n12 8\ndirect\n0.384007 0.601840 0.833788 Cr\n0.430549 0.750000 0.500000 Cr\n0.069451 0.250000 0.000000 Cr\n0.930549 0.750000 0.000000 Cr\n0.615993 0.101840 0.833788 Cr\n0.884006 0.601840 0.666211 Cr\n0.569450 0.250000 0.500000 Cr\n0.615993 0.398160 0.166211 Cr\n0.384007 0.898160 0.166211 Cr\n0.115993 0.398160 0.333789 Cr\n0.115993 0.101840 0.666211 Cr\n0.884006 0.898160 0.333789 Cr\n0.751897 0.547128 0.392539 N\n0.251898 0.547128 0.107461 N\n0.248102 0.047128 0.392539 N\n0.248102 0.452872 0.607461 N\n0.251898 0.952872 0.892539 N\n0.748102 0.452872 0.892539 N\n0.751897 0.952872 0.607461 N\n0.748102 0.047128 0.107461 N\n",
"nsites": 20,
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"elements": [
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],
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"density": 6.716768115574453,
"density_atomic": 0.10991562322045866,
"volume": 181.957754630439,
"volume_molar": 5.478876053790228,
"formula_full": "Cr12 N8",
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"formula_anonymous": "A2B3",
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"spacegroup": 60
}
]
}