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{
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{
"id": "jvasp-9075",
"created_at": "2022-09-04T14:37:27.746306Z",
"updated_at": "2022-09-04T14:37:27.746336Z",
"structure_string": "Sr8 Si4\n1.0\n5.129226 0.000000 0.000000\n0.000000 8.051020 0.000000\n0.000000 0.000000 9.564604\nSr Si\n8 4\ndirect\n0.750001 0.980907 0.824131 Sr\n0.250000 0.019093 0.175869 Sr\n0.750001 0.480907 0.675869 Sr\n0.250000 0.519093 0.324131 Sr\n0.250000 0.652236 0.922065 Sr\n0.750001 0.347764 0.077935 Sr\n0.250000 0.152236 0.577935 Sr\n0.750001 0.847764 0.422065 Sr\n0.250000 0.252087 0.897583 Si\n0.750001 0.747913 0.102417 Si\n0.250000 0.752087 0.602417 Si\n0.750001 0.247913 0.397583 Si\n",
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{
"id": "jvasp-34508",
"created_at": "2022-09-04T14:37:27.807202Z",
"updated_at": "2022-09-04T14:37:27.807228Z",
"structure_string": "Ca4 Ir4 O12\n1.0\n5.327900 0.000000 0.000000\n0.000000 5.688492 0.000000\n0.000000 0.000000 7.704272\nCa Ir O\n4 4 12\ndirect\n0.520772 0.066458 0.250000 Ca\n0.479228 0.933542 0.750000 Ca\n0.979228 0.566458 0.250000 Ca\n0.020772 0.433542 0.750000 Ca\n0.000000 0.000000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.188039 0.695694 0.945594 O\n0.688039 0.804306 0.445594 O\n0.111269 0.956122 0.250000 O\n0.188039 0.695694 0.554406 O\n0.688039 0.804306 0.054406 O\n0.611269 0.543878 0.750000 O\n0.811961 0.304306 0.445594 O\n0.388731 0.456122 0.250000 O\n0.311961 0.195694 0.554406 O\n0.311961 0.195694 0.945594 O\n0.811961 0.304306 0.054406 O\n0.888731 0.043878 0.750000 O\n",
"nsites": 20,
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],
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"density": 7.973276533721774,
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"volume": 233.4988918213625,
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"formula_full": "Ca4 Ir4 O12",
"formula_reduced": "CaIrO3",
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"spacegroup": 62
},
{
"id": "jvasp-12461",
"created_at": "2022-09-04T14:37:27.952728Z",
"updated_at": "2022-09-04T14:37:27.952750Z",
"structure_string": "Sb4 Cl12\n1.0\n6.304463 -0.000000 0.000000\n0.000000 7.819758 0.000000\n0.000000 0.000000 9.093831\nSb Cl\n4 12\ndirect\n0.981231 0.026680 0.750000 Sb\n0.481231 0.473320 0.250000 Sb\n0.518768 0.526680 0.750000 Sb\n0.018769 0.973320 0.250000 Sb\n0.132947 0.180938 0.435456 Cl\n0.632947 0.319062 0.564544 Cl\n0.367053 0.680938 0.064544 Cl\n0.867052 0.819062 0.935456 Cl\n0.652203 0.059540 0.250000 Cl\n0.152204 0.440460 0.750000 Cl\n0.847796 0.559540 0.250000 Cl\n0.347796 0.940460 0.750000 Cl\n0.132947 0.180938 0.064544 Cl\n0.632947 0.319062 0.935456 Cl\n0.367053 0.680938 0.435456 Cl\n0.867052 0.819062 0.564544 Cl\n",
"nsites": 16,
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"elements": [
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"density": 3.3797319367070315,
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"volume": 448.3201844733301,
"volume_molar": 16.87404535279725,
"formula_full": "Sb4 Cl12",
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"spacegroup": 62
},
{
"id": "jvasp-51465",
"created_at": "2022-09-04T14:37:28.092570Z",
"updated_at": "2022-09-04T14:37:28.092602Z",
"structure_string": "In12 Ir4\n1.0\n5.458344 0.000000 0.000000\n-0.000000 7.516119 0.000000\n0.000000 0.000000 8.414564\nIn Ir\n12 4\ndirect\n0.637408 0.329077 0.553322 In\n0.086807 0.489070 0.750000 In\n0.862591 0.829077 0.946678 In\n0.913192 0.510930 0.250000 In\n0.137408 0.170923 0.053322 In\n0.413192 0.989070 0.750000 In\n0.362591 0.670923 0.446678 In\n0.586807 0.010930 0.250000 In\n0.862591 0.829077 0.553322 In\n0.637408 0.329077 0.946678 In\n0.137408 0.170923 0.446678 In\n0.362591 0.670923 0.053322 In\n0.438065 0.372838 0.250000 Ir\n0.561934 0.627162 0.750000 Ir\n0.938064 0.127162 0.750000 Ir\n0.061935 0.872838 0.250000 Ir\n",
"nsites": 16,
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"elements": [
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"density": 10.325974511501723,
"density_atomic": 0.046348300552051615,
"volume": 345.21222589447797,
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"formula_full": "In12 Ir4",
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"spacegroup": 62
},
{
"id": "jvasp-12907",
"created_at": "2022-09-04T14:37:28.112430Z",
"updated_at": "2022-09-04T14:37:28.112450Z",
"structure_string": "K4 Na4 S4\n1.0\n4.624948 0.000000 0.000000\n-0.000000 7.757989 0.000000\n0.000000 0.000000 8.298488\nK Na S\n4 4 4\ndirect\n0.750000 0.987630 0.184231 K\n0.250000 0.012370 0.815769 K\n0.750000 0.487630 0.315769 K\n0.250000 0.512370 0.684231 K\n0.750000 0.853316 0.575550 Na\n0.250000 0.146684 0.424451 Na\n0.750000 0.353316 0.924451 Na\n0.250000 0.646684 0.075549 Na\n0.750000 0.719087 0.894964 S\n0.250000 0.280913 0.105036 S\n0.750000 0.219087 0.605037 S\n0.250000 0.780913 0.394964 S\n",
"nsites": 12,
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"elements": [
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"density": 2.1003350840561676,
"density_atomic": 0.04030196876357337,
"volume": 297.75220338233476,
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"formula_anonymous": "ABC",
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{
"id": "jvasp-13862",
"created_at": "2022-09-04T14:37:28.284915Z",
"updated_at": "2022-09-04T14:37:28.284940Z",
"structure_string": "Ba4 B4 O4 F12\n1.0\n5.129517 0.000000 0.000000\n-0.000000 6.863060 0.000000\n0.000000 0.000000 9.249666\nBa B O F\n4 4 4 12\ndirect\n0.250000 0.327916 0.691186 Ba\n0.750000 0.672084 0.308815 Ba\n0.750000 0.827916 0.808815 Ba\n0.250000 0.172084 0.191185 Ba\n0.250000 0.824723 0.578255 B\n0.750000 0.175277 0.421745 B\n0.750000 0.324723 0.921745 B\n0.250000 0.675277 0.078255 B\n0.250000 0.936313 0.697785 O\n0.250000 0.563687 0.197784 O\n0.750000 0.436313 0.802216 O\n0.750000 0.063687 0.302216 O\n0.975293 0.316278 0.429961 F\n0.250000 0.585675 0.935561 F\n0.750000 0.414325 0.064440 F\n0.750000 0.085675 0.564440 F\n0.250000 0.914325 0.435561 F\n0.524708 0.316278 0.429961 F\n0.975293 0.183722 0.929962 F\n0.475293 0.816278 0.070039 F\n0.024708 0.683722 0.570039 F\n0.024708 0.816278 0.070039 F\n0.524708 0.183722 0.929962 F\n0.475293 0.683722 0.570039 F\n",
"nsites": 24,
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"elements": [
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"F"
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"chemical_system": "B-Ba-F-O",
"density": 4.510675239429756,
"density_atomic": 0.0737039768300549,
"volume": 325.6269340165823,
"volume_molar": 8.170713466229547,
"formula_full": "Ba4 B4 O4 F12",
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"formula_anonymous": "ABCD3",
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},
{
"id": "jvasp-12465",
"created_at": "2022-09-04T14:37:28.411370Z",
"updated_at": "2022-09-04T14:37:28.411397Z",
"structure_string": "Bi4 Cl12\n1.0\n6.301279 0.000000 0.000000\n0.000000 7.497354 0.000000\n0.000000 0.000000 8.852501\nBi Cl\n4 12\ndirect\n0.514116 0.577716 0.249383 Bi\n0.485884 0.422284 0.749382 Bi\n-0.014116 0.077716 0.249383 Bi\n0.014116 0.922284 0.749382 Bi\n0.645444 0.323468 0.061626 Cl\n0.354556 0.676532 0.561626 Cl\n0.854556 0.823467 0.061626 Cl\n0.145444 0.176532 0.561626 Cl\n0.632529 0.042164 0.749770 Cl\n0.367471 0.957836 0.249770 Cl\n0.867471 0.542164 0.749770 Cl\n0.132529 0.457836 0.249770 Cl\n0.145401 0.176201 0.937821 Cl\n0.854599 0.823799 0.437821 Cl\n0.354599 0.676200 0.937821 Cl\n0.645401 0.323799 0.437821 Cl\n",
"nsites": 16,
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"elements": [
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"density": 5.0082340296268155,
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"volume": 418.2179904857378,
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"spacegroup": 62
},
{
"id": "jvasp-42315",
"created_at": "2022-09-04T14:37:28.592791Z",
"updated_at": "2022-09-04T14:37:28.592821Z",
"structure_string": "Ce4 Cr4 O12\n1.0\n0.000100 5.375310 -0.004242\n7.675126 0.000144 0.000022\n-0.000016 -0.004429 -5.635053\nCe Cr O\n4 4 12\ndirect\n0.016427 0.500003 0.068979 Ce\n0.516431 0.000005 0.431011 Ce\n0.483567 0.499995 0.568977 Ce\n0.983572 -0.000003 0.931009 Ce\n0.499999 0.750000 0.999994 Cr\n0.499999 0.250000 0.999994 Cr\n0.999999 0.750000 0.499994 Cr\n0.999999 0.250000 0.499994 Cr\n0.194948 0.700841 0.800118 O\n0.694945 0.200836 0.699871 O\n0.694942 0.799164 0.699879 O\n0.095933 -0.000006 0.521894 O\n0.904065 0.500006 0.478094 O\n0.805058 0.200841 0.199878 O\n0.305053 0.299164 0.300117 O\n0.805050 0.799160 0.199871 O\n0.194940 0.299159 0.800110 O\n0.404064 0.000006 0.021905 O\n0.305055 0.700837 0.300110 O\n0.595934 0.499994 0.978083 O\n",
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],
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"density": 6.860133628273113,
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"volume": 232.48091366605814,
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"formula_full": "Ce4 Cr4 O12",
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"spacegroup": 62
},
{
"id": "jvasp-56828",
"created_at": "2022-09-04T14:37:28.830263Z",
"updated_at": "2022-09-04T14:37:28.830288Z",
"structure_string": "K4 Mn4 Cl12\n1.0\n3.855680 0.000000 0.000000\n0.000000 8.708818 0.000000\n0.000000 0.000000 14.276347\nK Mn Cl\n4 4 12\ndirect\n0.750000 0.068710 0.675320 K\n0.250000 0.431290 0.175320 K\n0.250000 0.931290 0.324680 K\n0.750000 0.568710 0.824680 K\n0.250000 0.666622 0.556129 Mn\n0.250000 0.166621 0.943871 Mn\n0.750000 0.833379 0.056129 Mn\n0.750000 0.333379 0.443871 Mn\n0.250000 0.284810 0.791370 Cl\n0.750000 0.828878 0.493218 Cl\n0.750000 0.715190 0.208630 Cl\n0.250000 0.522326 0.398649 Cl\n0.750000 0.477674 0.601351 Cl\n0.250000 0.171123 0.506782 Cl\n0.750000 0.215190 0.291370 Cl\n0.750000 0.977674 0.898649 Cl\n0.750000 0.328878 0.006782 Cl\n0.250000 0.022326 0.101351 Cl\n0.250000 0.784810 0.708630 Cl\n0.250000 0.671123 0.993218 Cl\n",
"nsites": 20,
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"volume": 479.3771097641013,
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"formula_full": "K4 Mn4 Cl12",
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{
"id": "jvasp-49615",
"created_at": "2022-09-04T14:37:28.892274Z",
"updated_at": "2022-09-04T14:37:28.892305Z",
"structure_string": "Y4 Mo4 O12\n1.0\n5.271608 0.000000 0.000000\n0.000000 5.945423 0.000000\n0.000000 0.000000 7.607749\nY Mo O\n4 4 12\ndirect\n0.032174 0.920201 0.750000 Y\n0.532174 0.579799 0.250000 Y\n0.467826 0.420201 0.750000 Y\n0.967827 0.079799 0.250000 Y\n0.000000 0.500000 0.500000 Mo\n0.500000 0.000000 0.500000 Mo\n0.500000 0.000000 0.000000 Mo\n0.000000 0.500000 0.000000 Mo\n0.640792 0.064149 0.750000 O\n0.140792 0.435850 0.250000 O\n0.681006 0.303271 0.056688 O\n0.181006 0.196729 0.943313 O\n0.818995 0.803271 0.443313 O\n0.181006 0.196729 0.556688 O\n0.318995 0.696729 0.943313 O\n0.818995 0.803271 0.056688 O\n0.359208 0.935850 0.250000 O\n0.681006 0.303271 0.443313 O\n0.318995 0.696729 0.556688 O\n0.859208 0.564149 0.750000 O\n",
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],
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"volume": 238.44160851019785,
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"formula_full": "Y4 Mo4 O12",
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"spacegroup": 62
},
{
"id": "jvasp-21871",
"created_at": "2022-09-04T14:37:29.029652Z",
"updated_at": "2022-09-04T14:37:29.029680Z",
"structure_string": "Er4 As4 Pd4\n1.0\n4.089750 0.000000 0.000000\n-0.000000 7.019382 0.000000\n0.000000 0.000000 7.948333\nEr As Pd\n4 4 4\ndirect\n0.250000 0.535145 0.192392 Er\n0.750000 0.464854 0.807607 Er\n0.250000 0.035146 0.307608 Er\n0.750000 0.964854 0.692392 Er\n0.250000 0.742568 0.879017 As\n0.750000 0.257432 0.120983 As\n0.250000 0.242568 0.620982 As\n0.750000 0.757431 0.379017 As\n0.750000 0.358403 0.437030 Pd\n0.250000 0.641597 0.562970 Pd\n0.750000 0.858403 0.062970 Pd\n0.250000 0.141597 0.937029 Pd\n",
"nsites": 12,
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],
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"volume": 228.17690896754502,
"volume_molar": 11.450945533202187,
"formula_full": "Er4 As4 Pd4",
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"spacegroup": 62
},
{
"id": "jvasp-49226",
"created_at": "2022-09-04T14:37:29.035402Z",
"updated_at": "2022-09-04T14:37:29.035429Z",
"structure_string": "Cr4 Sb4 Se12\n1.0\n3.834119 -0.000000 0.000000\n0.000000 9.294049 0.000000\n0.000000 0.000000 13.380821\nCr Sb Se\n4 4 12\ndirect\n0.750000 0.657398 0.043334 Cr\n0.250000 0.342602 0.956666 Cr\n0.750000 0.157398 0.456666 Cr\n0.250000 0.842602 0.543334 Cr\n0.250000 0.975181 0.158463 Sb\n0.750000 0.024819 0.841537 Sb\n0.250000 0.475181 0.341537 Sb\n0.750000 0.524819 0.658463 Sb\n0.250000 0.002889 0.393122 Se\n0.750000 0.997111 0.606878 Se\n0.750000 0.786108 0.211973 Se\n0.250000 0.213892 0.788026 Se\n0.750000 0.286108 0.288026 Se\n0.250000 0.325871 0.517771 Se\n0.250000 0.825872 0.982229 Se\n0.750000 0.174129 0.017771 Se\n0.750000 0.497111 0.893122 Se\n0.750000 0.674129 0.482229 Se\n0.250000 0.713892 0.711973 Se\n0.250000 0.502889 0.106878 Se\n",
"nsites": 20,
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"formula_full": "Cr4 Sb4 Se12",
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}
]
}