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{
"id": "jvasp-58507",
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"structure_string": "Ca4 Cu2 Ir2 O12\n1.0\n6.440294 -0.035624 -0.140366\n-0.143764 6.412876 -0.161935\n-0.035744 0.021590 6.416395\nCa Cu Ir O\n4 2 2 12\ndirect\n0.750000 0.602044 0.397956 Ca\n0.250000 0.397597 0.602402 Ca\n0.627676 0.737254 0.890096 Ca\n0.872324 0.109903 0.262745 Ca\n0.250001 0.852315 0.147685 Cu\n0.750000 0.184783 0.815216 Cu\n0.014505 0.497843 0.001660 Ir\n0.485495 -0.001660 0.502156 Ir\n0.054714 0.428498 0.293439 O\n0.445287 0.706561 0.571501 O\n0.720000 0.391428 0.034605 O\n0.780000 0.965395 0.608571 O\n0.292882 0.612690 0.966590 O\n0.951810 0.790594 0.110097 O\n0.040133 0.210577 0.899457 O\n0.459868 0.100543 0.789422 O\n0.573516 0.279569 0.438902 O\n0.548191 0.889903 0.209405 O\n0.207119 0.033409 0.387310 O\n0.926485 0.561098 0.720430 O\n",
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{
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"updated_at": "2022-09-04T14:37:07.523330Z",
"structure_string": "Sb4 O4 F12\n1.0\n8.386077 -0.071309 0.193912\n-2.312092 4.996869 -0.041569\n-1.012965 -2.004132 7.560327\nSb O F\n4 4 12\ndirect\n0.210796 0.527294 0.526372 Sb\n0.423307 0.407224 0.181948 Sb\n0.576694 0.592776 0.818052 Sb\n0.789206 0.472707 0.473628 Sb\n0.321972 0.468389 0.731525 O\n0.398217 0.627809 0.390017 O\n0.601784 0.372192 0.609983 O\n0.678029 0.531612 0.268475 O\n0.909553 0.847823 0.607640 F\n0.726367 0.096511 0.372472 F\n0.348716 0.046719 0.218777 F\n0.480564 0.266385 0.939880 F\n0.519437 0.733616 0.060119 F\n0.195235 0.311245 0.047305 F\n0.273634 0.903489 0.627528 F\n0.090449 0.152177 0.392360 F\n0.804766 0.688755 -0.047306 F\n-0.013272 0.438303 0.642431 F\n0.651285 -0.046719 0.781223 F\n0.013273 0.561698 0.357569 F\n",
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"formula_full": "Sb4 O4 F12",
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{
"id": "jvasp-14315",
"created_at": "2022-09-04T14:37:07.015628Z",
"updated_at": "2022-09-04T14:37:07.015643Z",
"structure_string": "Yb8 S8 O4\n1.0\n0.000000 7.632895 0.039835\n6.527318 0.000000 0.000000\n0.000000 -1.439889 -7.844788\nYb S O\n8 8 4\ndirect\n0.774621 0.030861 0.842259 Yb\n0.725378 0.530861 0.157743 Yb\n0.225379 0.969139 0.157742 Yb\n0.274621 0.469139 0.842258 Yb\n0.640663 0.146422 0.414064 Yb\n0.859336 0.646422 0.585938 Yb\n0.359336 0.853578 0.585937 Yb\n0.140663 0.353578 0.414063 Yb\n0.461440 0.560945 0.371444 S\n0.038559 0.060945 0.628557 S\n0.538559 0.439055 0.628557 S\n0.961440 0.939055 0.371444 S\n0.003161 0.337926 0.027747 S\n0.503161 0.162074 0.027747 S\n0.496839 0.837926 0.972254 S\n0.996839 0.662075 0.972254 S\n0.846476 0.413788 0.383978 O\n0.153523 0.586212 0.616023 O\n0.346476 0.086212 0.383977 O\n0.653523 0.913788 0.616024 O\n",
"nsites": 20,
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"elements": [
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{
"id": "jvasp-45400",
"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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"elements": [
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{
"id": "jvasp-13404",
"created_at": "2022-09-04T14:37:17.962669Z",
"updated_at": "2022-09-04T14:37:17.962682Z",
"structure_string": "Rb4 Ge4 Br12\n1.0\n7.477955 0.000000 0.000000\n0.000000 8.107486 0.000000\n0.000000 0.000000 11.137467\nRb Ge Br\n4 4 12\ndirect\n0.966457 0.416316 0.749615 Rb\n0.466458 0.083684 0.249615 Rb\n0.533542 0.916316 0.749615 Rb\n0.033542 0.583685 0.249615 Rb\n0.484805 0.472262 0.516586 Ge\n0.515195 0.527739 0.016586 Ge\n0.015195 0.972262 0.516586 Ge\n0.984804 0.027739 0.016586 Ge\n0.578358 0.502374 0.245567 Br\n0.921641 0.002373 0.245567 Br\n0.692150 0.186928 0.964840 Br\n0.421642 0.497627 0.745567 Br\n0.807849 0.686928 0.964840 Br\n0.178037 0.296277 0.038592 Br\n0.307849 0.813073 0.464840 Br\n0.821963 0.703723 0.538592 Br\n0.078358 -0.002373 0.745567 Br\n0.321963 0.796278 0.038592 Br\n0.192151 0.313073 0.464840 Br\n0.678036 0.203723 0.538592 Br\n",
"nsites": 20,
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"spacegroup": 33
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{
"id": "jvasp-4364",
"created_at": "2022-09-04T14:37:07.333056Z",
"updated_at": "2022-09-04T14:37:07.333083Z",
"structure_string": "As8 O12\n1.0\n0.000000 4.545976 -0.014216\n12.898827 0.000000 0.000000\n0.000000 -4.103400 -5.372803\nAs O\n8 12\ndirect\n0.639569 0.851797 0.139525 As\n0.360433 0.351797 0.360475 As\n0.360432 0.148203 0.860475 As\n0.639569 0.648204 0.639525 As\n0.773425 0.596584 0.232434 As\n0.226577 0.096584 0.267567 As\n0.226577 0.403416 0.767566 As\n0.773424 0.903416 0.732434 As\n0.375115 0.284081 0.944985 O\n0.624886 0.784081 0.555015 O\n0.479714 0.597698 0.332720 O\n0.520287 0.097698 0.167281 O\n0.520287 0.402302 0.667280 O\n0.832763 0.138881 0.957254 O\n0.167238 0.861119 0.042746 O\n0.832763 0.361119 0.457255 O\n0.375115 0.215919 0.444985 O\n0.167238 0.638881 0.542746 O\n0.479714 0.902302 0.832720 O\n0.624886 0.715920 0.055015 O\n",
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},
{
"id": "jvasp-20780",
"created_at": "2022-09-04T14:37:07.505212Z",
"updated_at": "2022-09-04T14:37:07.505246Z",
"structure_string": "Rb8 O12\n1.0\n7.523704 0.000000 -2.660031\n-3.761852 6.515718 -2.660031\n-0.000000 -0.000000 7.980093\nRb O\n8 12\ndirect\n0.607472 0.607472 0.607472 Rb\n0.500000 0.000000 0.392528 Rb\n0.000000 0.392528 0.500000 Rb\n0.500000 0.000000 0.892527 Rb\n0.000000 0.892528 0.500000 Rb\n0.892528 0.500000 0.000000 Rb\n0.107472 0.107472 0.107472 Rb\n0.392528 0.500000 0.000000 Rb\n0.750000 0.798628 0.048628 O\n0.750000 0.951373 0.201372 O\n0.250000 0.548628 0.298628 O\n0.201373 0.750000 0.951372 O\n0.951372 0.201372 0.750000 O\n0.250000 0.701373 0.451372 O\n0.701372 0.451372 0.250000 O\n0.798627 0.048628 0.750000 O\n0.048628 0.750000 0.798628 O\n0.451372 0.250000 0.701372 O\n0.548628 0.298628 0.250000 O\n0.298628 0.250000 0.548628 O\n",
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{
"id": "jvasp-21297",
"created_at": "2022-09-04T14:37:07.151659Z",
"updated_at": "2022-09-04T14:37:07.151670Z",
"structure_string": "Ca2 Cu2 Si4 O12\n1.0\n5.136523 0.029170 1.090276\n1.278639 6.573335 0.604477\n0.017132 -0.006285 6.723743\nCa Cu Si O\n2 2 4 12\ndirect\n0.749999 0.297345 0.702655 Ca\n0.250001 0.702655 0.297346 Ca\n0.249999 0.096376 0.903624 Cu\n0.749998 0.903626 0.096377 Cu\n0.280768 0.192310 0.378382 Si\n0.219230 0.621618 0.807689 Si\n0.780768 0.378382 0.192311 Si\n0.719231 0.807690 0.621619 Si\n0.631858 0.976308 0.795557 O\n0.868141 0.204443 0.023693 O\n0.677358 0.606191 0.108792 O\n0.822640 0.891210 0.393810 O\n0.322640 0.393808 0.891209 O\n0.981833 0.628535 0.672883 O\n0.018165 0.371465 0.327118 O\n0.481835 0.672882 0.628536 O\n0.368140 0.023692 0.204444 O\n0.518165 0.327119 0.371464 O\n0.177359 0.108790 0.606190 O\n0.131859 0.795557 0.976308 O\n",
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"density_atomic": 0.0882384607812876,
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{
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"created_at": "2022-09-04T14:37:19.818563Z",
"updated_at": "2022-09-04T14:37:19.818590Z",
"structure_string": "Dy4 Sc4 O12\n1.0\n5.435351 0.000000 0.000000\n0.000000 5.742975 0.000000\n0.000000 0.000000 7.928961\nDy Sc O\n4 4 12\ndirect\n0.980091 0.064239 0.750000 Dy\n0.480091 0.435760 0.250000 Dy\n0.519909 0.564239 0.750000 Dy\n0.019909 0.935760 0.250000 Dy\n0.000000 0.500000 0.500000 Sc\n0.500000 0.000000 0.500000 Sc\n0.500000 0.000000 0.000000 Sc\n0.000000 0.500000 0.000000 Sc\n0.370150 0.944279 0.750000 O\n0.870149 0.555720 0.250000 O\n0.689900 0.306789 0.932544 O\n0.189901 0.193210 0.067456 O\n0.810099 0.806789 0.567456 O\n0.189901 0.193210 0.432544 O\n0.310099 0.693210 0.067456 O\n0.810099 0.806789 0.932544 O\n0.629850 0.055720 0.250000 O\n0.689900 0.306789 0.567456 O\n0.310099 0.693210 0.432544 O\n0.129850 0.444279 0.750000 O\n",
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},
{
"id": "jvasp-56253",
"created_at": "2022-09-04T14:37:18.414107Z",
"updated_at": "2022-09-04T14:37:18.414131Z",
"structure_string": "Nb6 Sb4 Te10\n1.0\n8.125953 -0.000000 -2.872958\n-4.062977 7.037282 -2.872958\n0.000000 0.000000 8.618875\nNb Sb Te\n6 4 10\ndirect\n-0.000000 0.342825 0.342824 Nb\n0.342825 -0.000000 0.342824 Nb\n0.657175 -0.000000 0.657175 Nb\n0.657175 0.657175 -0.000001 Nb\n0.342824 0.342825 -0.000000 Nb\n-0.000000 0.657175 0.657175 Nb\n0.667735 0.667735 0.667734 Sb\n-0.000000 -0.000000 0.332265 Sb\n0.332265 0.000000 -0.000000 Sb\n-0.000000 0.332265 -0.000000 Sb\n0.250000 0.500000 0.749999 Te\n0.326102 0.326102 0.326101 Te\n0.250000 0.750000 0.499999 Te\n-0.000000 0.673898 -0.000000 Te\n0.499999 0.750000 0.249999 Te\n0.750000 0.250000 0.499999 Te\n0.500000 0.250000 0.749999 Te\n0.673898 0.000000 -0.000000 Te\n-0.000000 -0.000000 0.673898 Te\n0.750000 0.500000 0.249999 Te\n",
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{
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"created_at": "2022-09-04T14:37:19.730616Z",
"updated_at": "2022-09-04T14:37:19.730646Z",
"structure_string": "Sr4 Y2 Ru2 O12\n1.0\n0.000000 5.789497 0.001351\n5.838050 0.000000 0.000000\n0.000000 -5.734679 -8.205827\nSr Y Ru O\n4 2 2 12\ndirect\n0.741320 0.535607 0.249263 Sr\n0.258680 0.035607 0.250737 Sr\n0.741320 0.964393 0.749264 Sr\n0.258680 0.464393 0.750737 Sr\n0.000000 0.000000 0.500000 Y\n0.000000 0.500000 0.000000 Y\n0.500000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.268387 0.699079 0.538402 O\n0.731614 0.199079 0.961598 O\n0.655823 0.728421 0.959785 O\n0.344178 0.228421 0.540216 O\n0.344178 0.271579 0.040216 O\n0.192150 0.018193 0.766270 O\n0.807851 0.981807 0.233730 O\n0.192150 0.481807 0.266270 O\n0.268387 0.800921 0.038402 O\n0.807851 0.518193 0.733730 O\n0.655823 0.771579 0.459785 O\n0.731614 0.300921 0.461598 O\n",
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"formula_full": "Sr4 Y2 Ru2 O12",
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{
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"created_at": "2022-09-04T14:37:07.367988Z",
"updated_at": "2022-09-04T14:37:07.368010Z",
"structure_string": "Mg4 Ni2 Sb2 O12\n1.0\n0.000000 5.077379 -0.135115\n7.601372 0.000000 0.000000\n0.000000 -0.182967 -5.305131\nMg Ni Sb O\n4 2 2 12\ndirect\n0.477772 0.750000 0.420642 Mg\n0.522228 0.250000 0.579359 Mg\n0.016458 0.750000 0.951730 Mg\n-0.016458 0.250000 0.048270 Mg\n0.500000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n-0.000000 0.500000 0.500000 Sb\n-0.000000 0.000000 0.500000 Sb\n0.317491 0.573441 0.690524 O\n0.634254 0.750000 0.066702 O\n0.682508 0.073441 0.309476 O\n0.141925 0.250000 0.430798 O\n0.188348 0.926177 0.191210 O\n0.811651 0.073823 0.808791 O\n0.188348 0.573823 0.191210 O\n0.317491 0.926559 0.690524 O\n0.858075 0.750000 0.569203 O\n0.682508 0.426559 0.309476 O\n0.811651 0.426177 0.808791 O\n0.365746 0.250000 0.933299 O\n",
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"spacegroup": 11
}
]
}