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{
"id": "jvasp-57598",
"created_at": "2022-09-04T14:37:29.120385Z",
"updated_at": "2022-09-04T14:37:29.120405Z",
"structure_string": "Ba4 Ho1 Ru3 O12\n1.0\n5.660664 0.002032 8.650442\n2.580313 5.038364 8.650442\n0.003323 0.002032 10.337953\nBa Ho Ru O\n4 1 3 12\ndirect\n0.714126 0.714125 0.714128 Ba\n0.285873 0.285873 0.285874 Ba\n0.129256 0.129255 0.129256 Ba\n0.870743 0.870743 0.870746 Ba\n0.000000 0.000000 0.000000 Ho\n0.413318 0.413318 0.413319 Ru\n0.500000 0.499999 0.500001 Ru\n0.586681 0.586681 0.586683 Ru\n0.386902 0.853169 0.386903 O\n0.780974 0.307815 0.780975 O\n0.219025 0.692183 0.219026 O\n0.692184 0.219025 0.219026 O\n0.780974 0.780973 0.307817 O\n0.613097 0.146829 0.613098 O\n0.613097 0.613097 0.146830 O\n0.853170 0.386902 0.386903 O\n0.146829 0.613097 0.613098 O\n0.219025 0.219025 0.692185 O\n0.386902 0.386902 0.853171 O\n0.307815 0.780973 0.780975 O\n",
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{
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"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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"spacegroup": 72
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{
"id": "jvasp-21355",
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"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",
"nsites": 20,
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"elements": [
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"density_atomic": 0.0857778726443719,
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"formula_full": "Zn2 Cr2 Si4 O12",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 15
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{
"id": "jvasp-51908",
"created_at": "2022-09-04T14:37:16.150057Z",
"updated_at": "2022-09-04T14:37:16.150076Z",
"structure_string": "Cu3 Sn4 Pb1 O12\n1.0\n6.753336 -0.002230 0.001847\n-2.249049 6.367857 -0.002984\n-2.253622 -3.180728 5.514561\nCu Sn Pb O\n3 4 1 12\ndirect\n0.000014 0.500018 0.499986 Cu\n0.499974 0.499957 0.000013 Cu\n0.499984 0.000006 0.499984 Cu\n0.999987 0.500016 -0.000006 Sn\n-0.000013 0.999990 0.499978 Sn\n0.500033 0.999987 0.999993 Sn\n0.500039 0.500045 0.500050 Sn\n0.000155 0.000119 0.000052 Pb\n0.312174 0.173185 0.485353 O\n0.173190 0.485369 0.312172 O\n0.826842 0.514638 0.687804 O\n0.687786 0.173189 0.860973 O\n0.514576 0.687750 0.826815 O\n0.312173 0.826839 0.138994 O\n0.138980 0.312135 0.826846 O\n0.485326 0.312145 0.173192 O\n0.860963 0.687758 0.173207 O\n0.687790 0.826824 0.514602 O\n0.826836 0.139028 0.312194 O\n0.173207 0.861008 0.687808 O\n",
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"density": 7.456536864490224,
"density_atomic": 0.08435342567037088,
"volume": 237.09766190355202,
"volume_molar": 7.1391774692503995,
"formula_full": "Cu3 Sn4 Pb1 O12",
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"formula_anonymous": "AB3C4D12",
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{
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"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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"elements": [
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"volume": 476.818730213952,
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"formula_full": "Cr4 Sb4 Se12",
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"spacegroup": 62
},
{
"id": "jvasp-49675",
"created_at": "2022-09-04T14:37:16.178274Z",
"updated_at": "2022-09-04T14:37:16.178301Z",
"structure_string": "Mg4 Co2 Sb2 O12\n1.0\n0.000000 5.041459 -0.019794\n7.575420 0.000000 0.000000\n0.000000 -0.047932 -5.274059\nMg Co Sb O\n4 2 2 12\ndirect\n0.478588 0.750000 0.419203 Mg\n0.521413 0.250000 0.580796 Mg\n0.019400 0.750000 0.950798 Mg\n-0.019400 0.250000 0.049202 Mg\n0.500000 0.500000 -0.000000 Co\n0.500000 0.000000 -0.000000 Co\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.319963 0.573025 0.693051 O\n0.635575 0.750000 0.064658 O\n0.680037 0.073025 0.306949 O\n0.139739 0.250000 0.433138 O\n0.191621 0.926733 0.189502 O\n0.808380 0.073267 0.810498 O\n0.191621 0.573267 0.189502 O\n0.319963 0.926975 0.693051 O\n0.860262 0.750000 0.566862 O\n0.680037 0.426975 0.306949 O\n0.808380 0.426733 0.810498 O\n0.364426 0.250000 0.935341 O\n",
"nsites": 20,
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"elements": [
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],
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"formula_full": "Mg4 Co2 Sb2 O12",
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{
"id": "jvasp-47705",
"created_at": "2022-09-04T14:37:29.028216Z",
"updated_at": "2022-09-04T14:37:29.028242Z",
"structure_string": "Li2 V2 H4 O2 F10\n1.0\n5.581600 0.120319 -0.016920\n-2.007528 5.209470 0.016919\n-0.608753 0.408221 7.650482\nLi V H O F\n2 2 4 2 10\ndirect\n0.260119 0.711756 0.494524 Li\n0.711756 0.260119 0.005476 Li\n0.237769 0.237769 0.250000 V\n0.764922 0.764922 0.750000 V\n0.122355 0.205412 0.839773 H\n0.205412 0.122355 0.660227 H\n0.799454 0.874245 0.343535 H\n0.874245 0.799454 0.156465 H\n0.923844 0.923845 0.250000 O\n0.077894 0.077894 0.750000 O\n0.844252 0.641566 0.976621 F\n0.077133 0.417667 0.365352 F\n0.088987 0.315010 0.036038 F\n0.630771 0.978217 0.846129 F\n0.481341 0.481341 0.750000 F\n0.315011 0.088987 0.463962 F\n0.641566 0.844251 0.523379 F\n0.516808 0.516808 0.250000 F\n0.417667 0.077133 0.134648 F\n0.978217 0.630771 0.653871 F\n",
"nsites": 20,
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"elements": [
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"density_atomic": 0.08919700717745552,
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"volume_molar": 6.751505404232992,
"formula_full": "Li2 V2 H4 O2 F10",
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{
"id": "jvasp-46541",
"created_at": "2022-09-04T14:37:28.923239Z",
"updated_at": "2022-09-04T14:37:28.923261Z",
"structure_string": "Mn2 P4 O14\n1.0\n0.000000 4.810494 0.000012\n12.370946 0.000000 0.000000\n0.000000 -2.405209 -4.166022\nMn P O\n2 4 14\ndirect\n0.000016 0.989418 0.000026 Mn\n0.999983 0.489418 0.999974 Mn\n0.333317 0.366807 0.666636 P\n0.333346 0.112030 0.666686 P\n0.666682 0.866807 0.333365 P\n0.666653 0.612030 0.333314 P\n0.666640 0.739418 0.333326 O\n0.949579 0.899697 0.659391 O\n0.949543 0.579133 0.659340 O\n0.709800 0.579136 0.050434 O\n0.290185 0.399707 0.949524 O\n0.709814 0.899707 0.050476 O\n0.050420 0.399697 0.340609 O\n0.050456 0.079133 0.340660 O\n0.340670 0.899713 0.290247 O\n0.333359 0.239418 0.666674 O\n0.659329 0.399713 0.709753 O\n0.659368 0.079128 0.709826 O\n0.290199 0.079136 0.949566 O\n0.340631 0.579128 0.290174 O\n",
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"volume": 247.92111821093707,
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"formula_full": "Mn2 P4 O14",
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"formula_anonymous": "AB2C7",
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{
"id": "jvasp-44630",
"created_at": "2022-09-04T14:37:29.005441Z",
"updated_at": "2022-09-04T14:37:29.005468Z",
"structure_string": "Li4 Mn1 V2 W1 O12\n1.0\n5.003295 0.005577 0.000615\n-0.003991 5.316627 -0.023144\n-0.008746 -0.591833 7.259160\nLi Mn V W O\n4 1 2 1 12\ndirect\n0.001898 0.425291 0.312996 Li\n0.493004 0.904029 0.773533 Li\n0.012392 0.430810 0.762118 Li\n0.493397 0.928473 0.310585 Li\n0.499217 0.486028 0.507784 Mn\n-0.001340 0.986211 0.514410 V\n0.497733 0.464202 0.005524 V\n0.003208 0.977798 0.008405 W\n0.681775 0.196716 0.925759 O\n0.809464 0.327698 0.543108 O\n0.183514 0.333143 0.051607 O\n0.617432 0.514612 0.229930 O\n0.386693 0.531087 0.746145 O\n0.120592 0.030214 0.746126 O\n0.193426 0.725202 0.433898 O\n0.323719 0.834622 0.054476 O\n0.868783 0.018242 0.240698 O\n0.296483 0.218448 0.431310 O\n0.820617 0.695942 0.924117 O\n0.697992 0.828851 0.548681 O\n",
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"formula_full": "Li4 Mn1 V2 W1 O12",
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"spacegroup": 1
},
{
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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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{
"id": "jvasp-59788",
"created_at": "2022-09-04T14:37:28.968398Z",
"updated_at": "2022-09-04T14:37:28.968426Z",
"structure_string": "Nd1 Cu3 Ru4 O12\n1.0\n6.121678 -0.000000 -2.164340\n-3.060839 5.301528 -2.164340\n-0.000000 -0.000000 6.493020\nNd Cu Ru O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.000000 Cu\n-0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n-0.000000 0.500000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.500000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.171881 0.867681 0.695801 O\n0.132319 0.304199 0.828119 O\n0.695801 0.171881 0.867681 O\n0.523920 0.695801 0.828119 O\n0.828119 0.132319 0.304199 O\n0.867681 0.695801 0.171881 O\n0.476081 0.304199 0.171881 O\n0.171881 0.476081 0.304199 O\n0.695801 0.828119 0.523919 O\n0.304199 0.828119 0.132319 O\n0.304199 0.171881 0.476081 O\n0.828119 0.523920 0.695801 O\n",
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"formula_full": "Nd1 Cu3 Ru4 O12",
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{
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"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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"formula_reduced": "YMoO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.89502637,
"spacegroup": 62
}
]
}