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{
"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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{
"id": "jvasp-21313",
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"updated_at": "2022-09-04T14:37:06.008471Z",
"structure_string": "Zn2 Si4 Sn2 O12\n1.0\n5.336013 0.162113 1.274346\n1.500823 7.085619 0.766569\n0.157827 0.080981 7.281115\nZn Si Sn O\n2 4 2 12\ndirect\n0.750000 0.299147 0.700854 Zn\n0.250001 0.700853 0.299149 Zn\n0.219849 0.171027 0.360228 Si\n0.280150 0.639772 0.828974 Si\n0.719848 0.360227 0.171028 Si\n0.780151 0.828973 0.639773 Si\n0.249999 0.154927 0.845075 Sn\n0.749998 0.845075 0.154927 Sn\n0.667791 0.056900 0.656961 O\n0.832209 0.343038 0.943101 O\n0.617840 0.580286 0.237391 O\n0.882158 0.762611 0.419715 O\n0.382158 0.419713 0.762611 O\n0.037318 0.751017 0.731125 O\n0.962680 0.248983 0.268877 O\n0.537319 0.731124 0.751019 O\n0.332207 0.943100 0.343040 O\n0.462682 0.268877 0.248983 O\n0.117842 0.237389 0.580286 O\n0.167792 0.656961 0.056901 O\n",
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"formula_full": "Zn2 Si4 Sn2 O12",
"formula_reduced": "ZnSi2SnO6",
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"spacegroup": 15
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{
"id": "jvasp-104144",
"created_at": "2022-09-04T14:37:06.128227Z",
"updated_at": "2022-09-04T14:37:06.128248Z",
"structure_string": "H8 C10 S2\n1.0\n4.775200 0.043379 -0.437633\n-2.527070 5.265315 -1.722247\n-0.055700 -0.246654 8.209398\nH C S\n8 10 2\ndirect\n0.690076 0.686920 0.937137 H\n0.775998 0.297841 0.191161 H\n0.192074 0.657697 0.802008 H\n0.278373 0.521463 0.447207 H\n0.689708 0.434057 0.545954 H\n0.471503 0.731689 0.094945 H\n0.278017 0.268623 0.056029 H\n0.496595 0.223851 0.898225 H\n0.370270 0.335843 0.953656 C\n0.597829 0.619699 0.039511 C\n0.107224 0.285680 0.811543 C\n0.622070 0.069928 0.564495 C\n0.860877 0.669859 0.181619 C\n0.923255 0.502997 0.243112 C\n0.771255 0.331536 0.611483 C\n0.044835 0.452537 0.750052 C\n0.196839 0.623988 0.381676 C\n0.346041 0.885595 0.428662 C\n0.144593 0.980740 0.296528 S\n0.823530 0.974792 0.696628 S\n",
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},
{
"id": "jvasp-21274",
"created_at": "2022-09-04T14:37:28.044934Z",
"updated_at": "2022-09-04T14:37:28.044960Z",
"structure_string": "Ca6 Te2 O12\n1.0\n0.000000 5.600326 -0.005910\n5.852534 0.000000 0.000000\n0.000000 -5.557204 -8.067308\nCa Te O\n6 2 12\ndirect\n0.728554 0.555594 0.745003 Ca\n0.271448 0.055595 0.754998 Ca\n0.271447 0.444405 0.254997 Ca\n0.728554 0.944405 0.245003 Ca\n0.500000 0.500000 0.000000 Ca\n0.500001 0.000000 0.500000 Ca\n0.000001 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.889876 0.555781 0.274095 O\n0.110125 0.055782 0.225905 O\n0.334178 0.178774 0.050678 O\n0.665823 0.678774 0.449322 O\n0.665824 0.821225 0.949322 O\n0.241418 0.724007 0.071087 O\n0.758584 0.275992 0.928914 O\n0.241418 0.775992 0.571087 O\n0.889877 0.944218 0.774095 O\n0.758583 0.224007 0.428913 O\n0.334178 0.321225 0.550678 O\n0.110126 0.444218 0.725906 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.31540817535655,
"density_atomic": 0.0755837630350103,
"volume": 264.6070954516518,
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"formula_full": "Ca6 Te2 O12",
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"spacegroup": 14
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{
"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,
"volume": 158.8589507531773,
"volume_molar": 4.783354812107708,
"formula_full": "Ga2 H10 N4 F4",
"formula_reduced": "GaH5(NF)2",
"formula_anonymous": "AB2C2D5",
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"spacegroup": 12
},
{
"id": "jvasp-57438",
"created_at": "2022-09-04T14:37:28.100253Z",
"updated_at": "2022-09-04T14:37:28.100273Z",
"structure_string": "Ba4 Pr2 Ir2 O12\n1.0\n6.085285 -0.000000 0.000000\n0.000000 6.085285 -0.000000\n-0.000000 -0.000000 8.613992\nBa Pr Ir O\n4 2 2 12\ndirect\n0.500000 0.000000 0.250000 Ba\n0.500000 0.000000 0.750000 Ba\n0.000000 0.500000 0.750000 Ba\n0.000000 0.500000 0.250000 Ba\n0.500000 0.500000 0.000000 Pr\n0.000000 0.000000 0.500000 Pr\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.740015 0.279964 0.500000 O\n0.259985 0.720036 0.500000 O\n0.500000 0.500000 0.730105 O\n0.000000 0.000000 0.230105 O\n0.279964 0.259985 0.500000 O\n0.500000 0.500000 0.269895 O\n0.220036 0.759986 0.000000 O\n0.000000 0.000000 0.769895 O\n0.759986 0.779965 0.000000 O\n0.779965 0.240015 0.000000 O\n0.720036 0.740015 0.500000 O\n0.240015 0.220036 0.000000 O\n",
"nsites": 20,
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],
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"density": 7.327345155509714,
"density_atomic": 0.06269944343555899,
"volume": 318.98209783242385,
"volume_molar": 9.604775465334738,
"formula_full": "Ba4 Pr2 Ir2 O12",
"formula_reduced": "Ba2PrIrO6",
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"spacegroup": 128
},
{
"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_atomic": 0.08749199858556825,
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"formula_full": "Ca2 Si4 W2 O12",
"formula_reduced": "CaSi2WO6",
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"spacegroup": 15
},
{
"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",
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"formula_full": "Mg4 Sb4 O12",
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"spacegroup": 11
},
{
"id": "jvasp-1100",
"created_at": "2022-09-04T14:37:14.535414Z",
"updated_at": "2022-09-04T14:37:14.535434Z",
"structure_string": "Sb8 Se12\n1.0\n4.041452 0.000000 0.000000\n0.000000 11.596570 0.000000\n0.000000 0.000000 12.061102\nSb Se\n8 12\ndirect\n0.750000 0.039756 0.146774 Sb\n0.250000 0.960244 0.853225 Sb\n0.250000 0.539756 0.353226 Sb\n0.750000 0.460244 0.646774 Sb\n0.250000 0.329858 0.026160 Sb\n0.750000 0.670142 0.973840 Sb\n0.750000 0.829858 0.473840 Sb\n0.250000 0.170142 0.526160 Sb\n0.250000 0.947336 0.371883 Se\n0.750000 0.052664 0.628116 Se\n0.250000 0.304277 0.712554 Se\n0.750000 0.695723 0.287445 Se\n0.750000 0.804277 0.787445 Se\n0.250000 0.868416 0.053756 Se\n0.750000 0.368416 0.446244 Se\n0.250000 0.631584 0.553756 Se\n0.250000 0.552664 0.871883 Se\n0.750000 0.131584 0.946244 Se\n0.250000 0.195723 0.212554 Se\n0.750000 0.447336 0.128116 Se\n",
"nsites": 20,
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},
{
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"created_at": "2022-09-04T14:37:31.915667Z",
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"structure_string": "Hf4 I16\n1.0\n7.943328 -0.001393 -2.627623\n-0.875246 7.894961 -2.627623\n-0.011670 -0.013033 12.929741\nHf I\n4 16\ndirect\n0.217614 0.938334 0.624785 Hf\n0.938334 0.217615 0.124785 Hf\n0.782386 0.061666 0.375215 Hf\n0.061666 0.782386 0.875215 Hf\n0.420396 0.687210 0.615427 I\n0.820559 0.052694 0.879651 I\n0.687210 0.420396 0.115427 I\n0.312790 0.579604 0.884574 I\n0.435048 0.186098 0.635204 I\n0.813902 0.564953 0.864796 I\n0.052693 0.820559 0.379651 I\n0.291887 0.056826 0.870279 I\n0.947307 0.179442 0.620350 I\n0.564952 0.813902 0.364796 I\n0.186098 0.435048 0.135204 I\n0.056825 0.291887 0.370279 I\n0.708113 0.943175 0.129721 I\n0.179441 0.947307 0.120349 I\n0.579604 0.312790 0.384574 I\n0.943175 0.708114 0.629721 I\n",
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{
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"created_at": "2022-09-04T14:37:14.554944Z",
"updated_at": "2022-09-04T14:37:14.554969Z",
"structure_string": "Na6 Ni2 F12\n1.0\n0.000000 5.425831 0.016426\n5.717163 0.000000 0.000000\n0.000000 -5.358572 -7.842596\nNa Ni F\n6 2 12\ndirect\n0.726277 0.564645 0.746550 Na\n0.273724 0.064645 0.753450 Na\n0.273723 0.435355 0.253450 Na\n0.726276 0.935355 0.246550 Na\n0.500000 0.500000 -0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.893048 0.552073 0.275027 F\n0.106952 0.052073 0.224973 F\n0.333558 0.175829 0.051858 F\n0.666442 0.675829 0.448142 F\n0.666442 0.824170 0.948142 F\n0.240111 0.721276 0.071201 F\n0.759890 0.278723 0.928799 F\n0.240111 0.778723 0.571201 F\n0.893049 0.947927 0.775027 F\n0.759889 0.221276 0.428799 F\n0.333559 0.324170 0.551858 F\n0.106952 0.447927 0.724974 F\n",
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{
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"created_at": "2022-09-04T14:37:05.940805Z",
"updated_at": "2022-09-04T14:37:05.940823Z",
"structure_string": "Ca4 P4 S12\n1.0\n0.000000 6.548404 0.002718\n7.283498 0.000000 0.000000\n0.000000 -6.192883 -9.184805\nCa P S\n4 4 12\ndirect\n0.712639 0.618612 0.752767 Ca\n0.287362 0.118611 0.747234 Ca\n0.287361 0.381389 0.247234 Ca\n0.712639 0.881389 0.252766 Ca\n0.363467 0.609857 0.933312 P\n0.636533 0.109857 0.566689 P\n0.636533 0.390144 0.066689 P\n0.363467 0.890144 0.433311 P\n0.778282 0.304504 0.952618 S\n0.221719 0.804504 0.547383 S\n0.113913 0.493018 0.737748 S\n0.886088 0.993018 0.762252 S\n0.886087 0.506983 0.262252 S\n0.416640 0.190965 0.066347 S\n0.583361 0.809035 0.933653 S\n0.416640 0.309035 0.566348 S\n0.778281 0.195496 0.452618 S\n0.583360 0.690965 0.433653 S\n0.113913 0.006982 0.237748 S\n0.221718 0.695496 0.047382 S\n",
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}
]
}