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{
"id": "jvasp-13401",
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"structure_string": "Si4 H12 I4\n1.0\n0.000000 4.512955 -0.072487\n8.337932 0.000000 0.000000\n0.000000 -2.393692 -10.212006\nSi H I\n4 12 4\ndirect\n0.558714 0.928701 0.290733 Si\n0.441287 0.428701 0.209268 Si\n0.441288 0.071299 0.709268 Si\n0.558714 0.571299 0.790733 Si\n0.778773 0.013758 0.227032 H\n0.221228 0.513758 0.272969 H\n0.221228 0.986242 0.772969 H\n0.778774 0.486242 0.727032 H\n0.411962 0.462136 0.871246 H\n0.588040 0.962136 0.628755 H\n0.588040 0.537864 0.128755 H\n0.411962 0.037864 0.371245 H\n0.333746 0.667311 0.696773 H\n0.666257 0.167311 0.803228 H\n0.666256 0.332689 0.303228 H\n0.333745 0.832689 0.196772 H\n0.863816 0.730459 0.443291 I\n0.136185 0.230459 0.056710 I\n0.136186 0.269540 0.556710 I\n0.863816 0.769540 0.943291 I\n",
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{
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"structure_string": "Ca4 C4 O12\n1.0\n4.485178 -0.000000 0.000000\n0.000000 6.567341 0.000000\n0.000000 0.000000 8.523621\nCa C O\n4 4 12\ndirect\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.500000 0.500000 0.500000 Ca\n0.022405 0.631745 0.250000 C\n0.522405 0.868255 0.750000 C\n0.477595 0.131745 0.250000 C\n0.977595 0.368255 0.750000 C\n0.898007 0.679925 0.117367 O\n0.398007 0.820074 0.882633 O\n0.601994 0.179925 0.117367 O\n0.601994 0.179925 0.382633 O\n0.773748 0.963141 0.750000 O\n0.101993 0.320074 0.617367 O\n0.898007 0.679925 0.382633 O\n0.273747 0.536858 0.250000 O\n0.101993 0.320074 0.882633 O\n0.226253 0.036858 0.250000 O\n0.398007 0.820074 0.617367 O\n0.726253 0.463142 0.750000 O\n",
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{
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"created_at": "2022-09-04T14:37:08.342175Z",
"updated_at": "2022-09-04T14:37:08.342208Z",
"structure_string": "Sc4 Ti4 O12\n1.0\n5.115429 0.000000 0.000000\n0.000000 5.505446 0.000000\n0.000000 0.000000 7.517686\nSc Ti O\n4 4 12\ndirect\n0.973456 0.925816 0.758038 Sc\n0.526544 0.425815 0.758038 Sc\n0.473456 0.574185 0.258038 Sc\n0.026544 0.074185 0.258038 Sc\n0.000005 0.499990 0.508046 Ti\n0.499995 -0.000011 0.508046 Ti\n0.500005 0.000011 0.008046 Ti\n-0.000005 0.500011 0.008046 Ti\n0.181047 0.809574 0.078635 O\n0.318971 0.309569 0.437481 O\n0.318953 0.309573 0.078635 O\n0.352253 0.066221 0.758051 O\n0.647747 0.933780 0.258051 O\n0.818953 0.190427 0.578635 O\n0.681047 0.690428 0.578635 O\n0.818971 0.190432 0.937482 O\n0.181029 0.809569 0.437481 O\n0.852254 0.433779 0.258051 O\n0.681029 0.690432 0.937482 O\n0.147747 0.566222 0.758051 O\n",
"nsites": 20,
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"formula_full": "Sc4 Ti4 O12",
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{
"id": "jvasp-21355",
"created_at": "2022-09-04T14:37:16.148310Z",
"updated_at": "2022-09-04T14:37:16.148331Z",
"structure_string": "Zn2 Cr2 Si4 O12\n1.0\n5.175558 0.165729 1.245156\n1.517016 6.669912 0.445026\n0.196918 -0.215300 6.848503\nZn Cr Si O\n2 2 4 12\ndirect\n0.750001 0.240430 0.759570 Zn\n0.250002 0.759570 0.240432 Zn\n0.249999 0.100834 0.899166 Cr\n0.750000 0.899168 0.100834 Cr\n0.233205 0.218062 0.387400 Si\n0.266795 0.612600 0.781938 Si\n0.733205 0.387400 0.218063 Si\n0.766796 0.781938 0.612600 Si\n0.646537 0.966228 0.787302 O\n0.853465 0.212698 0.033772 O\n0.622967 0.615338 0.145036 O\n0.877034 0.854966 0.384663 O\n0.377034 0.384661 0.854965 O\n0.020840 0.619033 0.675167 O\n0.979161 0.380967 0.324834 O\n0.520841 0.675167 0.619035 O\n0.353464 0.033772 0.212699 O\n0.479162 0.324834 0.380966 O\n0.122967 0.145034 0.615338 O\n0.146537 0.787302 0.966228 O\n",
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"volume": 233.16036389615746,
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{
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"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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"spacegroup": 62
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{
"id": "jvasp-50452",
"created_at": "2022-09-04T14:37:16.136776Z",
"updated_at": "2022-09-04T14:37:16.136802Z",
"structure_string": "Rb8 Mg4 O8\n1.0\n5.533071 0.000000 0.000000\n-0.000000 6.289143 0.000000\n0.000000 0.000000 10.985222\nRb Mg O\n8 4 8\ndirect\n0.499850 0.637175 0.155026 Rb\n0.999849 0.362824 0.155026 Rb\n0.999849 0.862824 0.344974 Rb\n0.499850 0.137175 0.344974 Rb\n0.500150 0.862824 0.655026 Rb\n0.000150 0.137175 0.655026 Rb\n0.000150 0.637175 0.844974 Rb\n0.500150 0.362824 0.844974 Rb\n0.750000 0.499964 0.500000 Mg\n0.250000 0.500035 0.500000 Mg\n0.250000 0.000035 0.000000 Mg\n0.750000 0.999964 0.000000 Mg\n0.000030 0.829299 0.091178 O\n0.500030 0.170700 0.091178 O\n0.500030 0.670700 0.408822 O\n0.000030 0.329299 0.408822 O\n-0.000030 0.670700 0.591178 O\n0.499970 0.329299 0.591178 O\n0.499970 0.829299 0.908822 O\n-0.000030 0.170700 0.908822 O\n",
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"volume": 382.2667733254548,
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{
"id": "jvasp-34312",
"created_at": "2022-09-04T14:37:09.620766Z",
"updated_at": "2022-09-04T14:37:09.620788Z",
"structure_string": "Sr4 U2 Zn2 O12\n1.0\n0.000000 5.830512 -0.014398\n5.885297 0.000000 0.000000\n0.000000 -5.809668 -8.216873\nSr U Zn O\n4 2 2 12\ndirect\n0.259921 0.038040 0.251649 Sr\n0.740079 0.538040 0.248351 Sr\n0.740079 0.961961 0.748351 Sr\n0.259920 0.461961 0.751649 Sr\n0.000000 0.500000 0.000000 U\n-0.000000 0.000000 0.500000 U\n0.500000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.831355 0.978846 0.252300 O\n0.674021 0.792958 0.460402 O\n0.750812 0.284835 0.457168 O\n0.168644 0.021154 0.747700 O\n0.168644 0.478846 0.247700 O\n0.249188 0.784835 0.042832 O\n0.750811 0.215165 0.957168 O\n0.325979 0.292957 0.039598 O\n0.249188 0.715166 0.542832 O\n0.831355 0.521154 0.752299 O\n0.674021 0.707043 0.960402 O\n0.325978 0.207043 0.539598 O\n",
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{
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"created_at": "2022-09-04T14:37:06.619047Z",
"updated_at": "2022-09-04T14:37:06.619085Z",
"structure_string": "Pr6 Sb8 Au6\n1.0\n-5.078233 5.078233 5.078233\n5.078233 -5.078233 5.078233\n5.078233 5.078233 -5.078233\nPr Sb Au\n6 8 6\ndirect\n0.250000 0.625000 0.375000 Pr\n0.749999 0.875000 0.125001 Pr\n0.375000 0.250000 0.625000 Pr\n0.625000 0.375000 0.250000 Pr\n0.125001 0.749999 0.875000 Pr\n0.875000 0.125001 0.749999 Pr\n0.825226 0.500001 0.000000 Sb\n0.000000 0.825226 0.500001 Sb\n0.500001 0.000000 0.825226 Sb\n0.674774 0.674774 0.674774 Sb\n0.000000 0.325225 0.499999 Sb\n0.325225 0.499999 0.000000 Sb\n0.499999 0.000000 0.325225 Sb\n0.174773 0.174773 0.174773 Sb\n0.250000 0.125001 0.874999 Au\n0.749999 0.375000 0.625001 Au\n0.874999 0.250000 0.125001 Au\n0.125001 0.874999 0.250000 Au\n0.625001 0.749999 0.375000 Au\n0.375000 0.625001 0.749999 Au\n",
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"formula_full": "Pr6 Sb8 Au6",
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"spacegroup": 220
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{
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"created_at": "2022-09-04T14:37:06.524105Z",
"updated_at": "2022-09-04T14:37:06.524140Z",
"structure_string": "Y2 Th5 O13\n1.0\n2.773917 -2.773917 0.000000\n-2.773917 0.000000 -2.773917\n13.999510 13.999510 -11.225593\nY Th O\n2 5 13\ndirect\n0.999733 0.999465 0.999197 Y\n0.715410 0.430821 0.146230 Y\n0.426486 0.852972 0.279456 Th\n0.141648 0.283297 0.424947 Th\n0.856743 0.713483 0.570225 Th\n0.286803 0.573607 0.860410 Th\n0.571860 0.143719 0.715580 Th\n0.608571 0.217142 0.825714 O\n0.893701 0.787399 0.681098 O\n0.536377 0.072754 0.609131 O\n0.251550 0.503100 0.754650 O\n0.178571 0.357145 0.535716 O\n0.106122 0.212247 0.318369 O\n0.748479 0.496958 0.245436 O\n0.463508 0.927016 0.390523 O\n0.326880 0.653759 0.980639 O\n0.030648 0.061295 0.091943 O\n0.391310 0.782622 0.173931 O\n0.821291 0.642582 0.463872 O\n0.965741 0.931478 0.897218 O\n",
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{
"id": "jvasp-45365",
"created_at": "2022-09-04T14:37:06.594076Z",
"updated_at": "2022-09-04T14:37:06.594089Z",
"structure_string": "Cd4 Se4 O12\n1.0\n5.379094 -0.000000 0.000000\n0.000000 6.321494 0.000000\n0.000000 0.000000 8.180321\nCd Se O\n4 4 12\ndirect\n0.000000 0.000000 0.500000 Cd\n0.500000 0.500000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 Cd\n0.484163 0.975060 0.750000 Se\n0.984162 0.524939 0.250000 Se\n0.015837 0.475061 0.750000 Se\n0.515837 0.024939 0.250000 Se\n0.703431 0.406777 0.750000 O\n0.203432 0.093223 0.250000 O\n0.633520 0.173332 0.086769 O\n0.133520 0.326668 0.913230 O\n0.866479 0.673332 0.413230 O\n0.133520 0.326668 0.586769 O\n0.366480 0.826668 0.913230 O\n0.866479 0.673332 0.086769 O\n0.296568 0.593222 0.250000 O\n0.633520 0.173332 0.413230 O\n0.366480 0.826668 0.586769 O\n0.796568 0.906777 0.750000 O\n",
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"density_atomic": 0.07190031382818729,
"volume": 278.16290270709976,
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"formula_full": "Cd4 Se4 O12",
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"spacegroup": 62
},
{
"id": "jvasp-55522",
"created_at": "2022-09-04T14:37:07.891497Z",
"updated_at": "2022-09-04T14:37:07.891532Z",
"structure_string": "P4 Pb4 S12\n1.0\n0.000000 6.720858 -0.005319\n7.481925 0.000000 0.000000\n0.000000 -6.419616 -9.417320\nP Pb S\n4 4 12\ndirect\n0.875590 0.139178 0.713012 P\n0.875591 0.860822 0.213012 P\n0.132886 0.360813 0.844749 P\n0.132887 0.639188 0.344749 P\n0.788231 0.634975 0.526391 Pb\n0.220258 0.134993 0.531367 Pb\n0.220258 0.865008 0.031367 Pb\n0.788231 0.365026 0.026391 Pb\n0.099385 0.053484 0.221162 S\n0.371226 0.255799 0.040461 S\n0.725046 0.946247 0.317003 S\n0.099384 0.946517 0.721162 S\n0.637256 0.755815 0.017295 S\n0.909093 0.553468 0.836600 S\n0.725045 0.053753 0.817003 S\n0.909093 0.446532 0.336599 S\n0.371226 0.744202 0.540461 S\n0.283428 0.553744 0.240760 S\n0.637256 0.244186 0.517295 S\n0.283428 0.446257 0.740760 S\n",
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"volume": 473.80499439408504,
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{
"id": "jvasp-4525",
"created_at": "2022-09-04T14:37:16.363067Z",
"updated_at": "2022-09-04T14:37:16.363093Z",
"structure_string": "Yb8 Se12\n1.0\n6.577951 -0.658561 -1.048308\n-3.074193 5.852563 -1.048308\n0.863404 1.279918 15.023224\nYb Se\n8 12\ndirect\n0.216375 0.966376 0.932751 Yb\n0.783624 0.033624 0.067249 Yb\n0.966375 0.216376 0.432751 Yb\n0.875856 0.625856 0.251711 Yb\n0.374144 0.124144 0.248288 Yb\n0.124144 0.374144 0.748288 Yb\n0.625856 0.875856 0.751711 Yb\n0.033624 0.783624 0.567248 Yb\n0.060824 0.310824 0.250000 Se\n0.689176 0.939176 0.250000 Se\n0.451774 0.693058 0.910067 Se\n0.041709 0.782992 0.089933 Se\n0.693058 0.451775 0.410067 Se\n0.217008 0.958291 0.410067 Se\n0.548225 0.306942 0.089933 Se\n0.958291 0.217008 0.910067 Se\n0.306941 0.548225 0.589933 Se\n0.782992 0.041709 0.589933 Se\n0.310823 0.060824 0.750000 Se\n0.939176 0.689176 0.750000 Se\n",
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],
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"density": 6.831638315462101,
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"volume": 566.7910445868839,
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}
]
}