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{
"id": "jvasp-92847",
"created_at": "2022-09-04T14:36:15.823154Z",
"updated_at": "2022-09-04T14:36:15.823178Z",
"structure_string": "Ba1 Mg6 Cr1\n1.0\n7.648166 0.813731 0.000000\n-3.119370 5.402907 0.000000\n0.000000 0.000000 5.031491\nBa Mg Cr\n1 6 1\ndirect\n0.085588 0.292794 0.250000 Ba\n0.621783 0.322449 0.250000 Mg\n0.621783 0.799332 0.250000 Mg\n0.356354 0.174247 0.750000 Mg\n0.356354 0.682108 0.750000 Mg\n0.740576 0.120288 0.750000 Mg\n0.937765 0.718882 0.750000 Mg\n0.279801 0.889901 0.250000 Cr\n",
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{
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"structure_string": "Zn1 H12 C8 O4\n1.0\n4.445473 0.127737 0.562585\n1.220690 4.482921 -0.135720\n0.461507 -0.078519 11.227056\nZn H C O\n1 12 8 4\ndirect\n-0.010901 0.033018 0.820749 Zn\n0.022294 0.694655 0.515211 H\n0.817170 0.352840 0.115157 H\n0.503743 0.407575 0.035790 H\n0.415940 0.519492 0.316684 H\n0.105245 0.568110 0.234294 H\n0.211929 0.069449 0.390864 H\n0.699931 0.743218 0.437346 H\n0.613777 0.900503 0.197500 H\n0.300263 0.954198 0.115964 H\n0.831240 0.253826 0.580024 H\n0.493611 0.282391 0.511612 H\n0.897635 0.114602 0.310503 H\n0.849864 0.619928 0.965170 C\n0.654691 0.525290 0.071732 C\n0.457450 0.786890 0.163001 C\n0.258904 0.686058 0.268777 C\n0.862627 0.856638 0.467236 C\n0.672838 0.130471 0.555491 C\n0.498219 0.041854 0.668355 C\n0.057143 0.950007 0.358264 C\n-0.056184 0.463890 0.864181 O\n0.575325 0.054364 0.771969 O\n0.253764 0.958775 0.658018 O\n0.912471 0.870266 0.978470 O\n",
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"formula_full": "Zn1 H12 C8 O4",
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{
"id": "jvasp-109695",
"created_at": "2022-09-04T14:38:27.978556Z",
"updated_at": "2022-09-04T14:38:27.978578Z",
"structure_string": "Pb4 Se1 S3\n1.0\n4.247326 0.014146 13.523292\n2.085504 3.700088 13.523292\n0.024120 0.014146 14.174576\nPb Se S\n4 1 3\ndirect\n0.874220 0.874223 0.874220 Pb\n0.125779 0.125779 0.125779 Pb\n0.377393 0.377394 0.377393 Pb\n0.622606 0.622608 0.622606 Pb\n0.000000 0.000000 0.000000 Se\n0.248469 0.248470 0.248469 S\n0.499999 0.500001 0.499999 S\n0.751530 0.751533 0.751530 S\n",
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"elements": [
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"density_atomic": 0.03624399025514302,
"volume": 220.7262485086007,
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"formula_full": "Pb4 Se1 S3",
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{
"id": "jvasp-27695",
"created_at": "2022-09-04T14:36:58.520082Z",
"updated_at": "2022-09-04T14:36:58.520103Z",
"structure_string": "Mg2 Ni2 Ge4 O12\n1.0\n5.113159 -0.217672 0.908607\n1.050007 6.467583 0.611158\n-0.286860 -0.044324 6.574299\nMg Ni Ge O\n2 2 4 12\ndirect\n0.750000 0.266655 0.733346 Mg\n0.250000 0.733345 0.266655 Mg\n0.750001 0.909317 0.090684 Ni\n0.250000 0.090684 0.909317 Ni\n0.795231 0.397163 0.205604 Ge\n0.704770 0.794396 0.602838 Ge\n0.204769 0.602837 0.794397 Ge\n0.295231 0.205604 0.397163 Ge\n0.628072 0.975342 0.794988 O\n0.871929 0.205013 0.024659 O\n0.617313 0.629380 0.136474 O\n0.882688 0.863527 0.370621 O\n0.382687 0.370621 0.863527 O\n0.894402 0.564289 0.708732 O\n0.105598 0.435712 0.291268 O\n0.394402 0.708732 0.564289 O\n0.128071 0.794988 0.975342 O\n0.605598 0.291269 0.435712 O\n0.117313 0.136474 0.629380 O\n0.371929 0.024659 0.205012 O\n",
"nsites": 20,
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"elements": [
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],
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"formula_full": "Mg2 Ni2 Ge4 O12",
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{
"id": "jvasp-45577",
"created_at": "2022-09-04T14:37:28.219562Z",
"updated_at": "2022-09-04T14:37:28.219571Z",
"structure_string": "Mg2 Ni2 Ge4 O12\n1.0\n5.113223 -0.217625 0.908672\n1.050079 6.467582 0.611204\n-0.286781 -0.044294 6.574317\nMg Ni Ge O\n2 2 4 12\ndirect\n0.750000 0.266652 0.733348 Mg\n0.250000 0.733348 0.266651 Mg\n0.750000 0.909318 0.090680 Ni\n0.250000 0.090681 0.909319 Ni\n0.795232 0.397161 0.205596 Ge\n0.704768 0.794403 0.602838 Ge\n0.204768 0.602839 0.794403 Ge\n0.295232 0.205597 0.397162 Ge\n0.628077 0.975343 0.794987 O\n0.871923 0.205012 0.024656 O\n0.617317 0.629376 0.136469 O\n0.882683 0.863530 0.370623 O\n0.382683 0.370624 0.863530 O\n0.894410 0.564291 0.708733 O\n0.105590 0.435709 0.291267 O\n0.394410 0.708733 0.564291 O\n0.128077 0.794987 0.975343 O\n0.605590 0.291267 0.435709 O\n0.117317 0.136470 0.629377 O\n0.371923 0.024656 0.205013 O\n",
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],
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"density": 4.878868906666498,
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"volume": 220.73598779345502,
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"formula_full": "Mg2 Ni2 Ge4 O12",
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"formula_anonymous": "ABC2D6",
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{
"id": "jvasp-52494",
"created_at": "2022-09-04T14:37:45.424559Z",
"updated_at": "2022-09-04T14:37:45.424572Z",
"structure_string": "Sm1 Th4 O10\n1.0\n5.610257 -2.805130 -2.805274\n0.000000 -0.000000 5.610548\n-2.805130 -5.610257 -2.805274\nSm Th O\n1 4 10\ndirect\n0.200000 0.800001 0.400000 Sm\n0.002350 0.001380 0.000412 Th\n0.397650 0.598621 0.799589 Th\n0.599589 0.400970 0.202350 Th\n0.800412 0.199032 0.597650 Th\n0.098517 0.151919 0.701814 O\n0.098517 0.648413 0.701814 O\n0.501814 0.253404 0.501483 O\n0.501814 0.749898 0.501483 O\n0.700000 0.550002 0.900000 O\n0.700000 0.050001 0.900000 O\n0.301483 0.448082 0.098186 O\n0.301483 0.951588 0.098186 O\n0.898186 0.850105 0.298517 O\n0.898186 0.346599 0.298517 O\n",
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"volume": 220.73993011612563,
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"formula_full": "Sm1 Th4 O10",
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"formula_anonymous": "AB4C10",
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"spacegroup": 87
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{
"id": "jvasp-64132",
"created_at": "2022-09-04T14:35:49.113379Z",
"updated_at": "2022-09-04T14:35:49.113407Z",
"structure_string": "Ba4 Co1 W1\n1.0\n0.000000 4.796862 4.796862\n4.796862 -0.000000 4.796862\n4.796862 4.796862 -0.000000\nBa Co W\n4 1 1\ndirect\n0.124645 0.625118 0.625118 Ba\n0.625118 0.625118 0.625118 Ba\n0.625118 0.124645 0.625118 Ba\n0.625118 0.625118 0.124645 Ba\n0.250000 0.250000 0.250000 Co\n0.000000 0.000000 0.000000 W\n",
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"spacegroup": 216
},
{
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"created_at": "2022-09-04T14:38:45.165350Z",
"updated_at": "2022-09-04T14:38:45.165377Z",
"structure_string": "Sr3 Ca1 Fe4 O12\n1.0\n5.389787 0.003138 0.006968\n-0.004277 7.598776 -0.028781\n0.018799 0.020711 5.390684\nSr Ca Fe O\n3 1 4 12\ndirect\n0.498716 0.749994 0.498699 Sr\n0.500468 0.250000 0.500406 Sr\n0.999660 0.750006 -0.000289 Sr\n0.003438 0.250010 0.003265 Ca\n0.000186 0.498081 0.499892 Fe\n0.499923 0.001918 0.000216 Fe\n0.000187 0.001913 0.499893 Fe\n0.499924 0.498089 0.000216 Fe\n0.757310 0.021523 0.757295 O\n0.757241 0.478497 0.757236 O\n0.248010 0.513489 0.248021 O\n0.247954 0.986503 0.247974 O\n0.250183 0.495937 0.749508 O\n0.984600 0.749995 0.514832 O\n0.513721 0.749995 0.983395 O\n0.014265 0.249999 0.473652 O\n0.749299 0.497299 0.250415 O\n0.475426 0.250005 0.015440 O\n0.250242 0.004061 0.749455 O\n0.749246 0.002691 0.250479 O\n",
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"volume": 220.78197748111435,
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"formula_full": "Sr3 Ca1 Fe4 O12",
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{
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"created_at": "2022-09-04T14:38:04.764485Z",
"updated_at": "2022-09-04T14:38:04.764503Z",
"structure_string": "Nb4 V1 O12\n1.0\n5.116042 -0.012598 0.010876\n0.022246 5.609867 0.023003\n0.042136 0.742376 7.695748\nNb V O\n4 1 12\ndirect\n0.972391 0.993630 0.018835 Nb\n0.511679 0.531480 0.489877 Nb\n0.008101 0.999943 0.498456 Nb\n0.481695 0.507943 0.022054 Nb\n0.016306 0.395678 0.721330 V\n0.297838 0.228062 0.069343 O\n0.202981 0.337910 0.481169 O\n0.811061 0.363640 0.923197 O\n0.325563 0.529623 0.758523 O\n0.622467 0.525527 0.258575 O\n0.839374 0.698609 0.597256 O\n0.102467 0.067372 0.768193 O\n0.675256 0.842156 0.953169 O\n0.877684 0.032850 0.271065 O\n0.735646 0.255451 0.581312 O\n0.183537 0.720839 0.066061 O\n0.335966 0.850697 0.462291 O\n",
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{
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"created_at": "2022-09-04T14:37:27.760015Z",
"updated_at": "2022-09-04T14:37:27.760044Z",
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{
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"structure_string": "Cd2 Fe1 C6 N6\n1.0\n3.161556 -5.475975 0.000000\n3.161556 5.475975 -0.000000\n-0.000000 0.000000 6.377010\nCd Fe C N\n2 1 6 6\ndirect\n0.333334 0.666668 0.500144 Cd\n0.666668 0.333334 0.499856 Cd\n0.000000 0.000000 0.000000 Fe\n0.236467 -0.000078 0.175674 C\n0.763457 0.763535 0.175674 C\n0.763534 0.000078 0.824326 C\n0.000078 0.236544 0.175674 C\n0.236544 0.236467 0.824326 C\n-0.000078 0.763457 0.824326 C\n0.377960 0.999913 0.296760 N\n0.621954 0.622041 0.296760 N\n0.000088 0.378048 0.296760 N\n0.999914 0.621954 0.703240 N\n0.378048 0.377960 0.703240 N\n0.622041 0.000088 0.703240 N\n",
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],
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"volume": 220.80526727652577,
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"formula_full": "Cd2 Fe1 C6 N6",
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{
"id": "jvasp-16901",
"created_at": "2022-09-04T14:37:54.845962Z",
"updated_at": "2022-09-04T14:37:54.845988Z",
"structure_string": "Sr4 Si4\n1.0\n4.055032 0.000000 0.000000\n-0.000000 6.122690 0.000000\n0.000000 0.000000 8.893664\nSr Si\n4 4\ndirect\n0.250000 0.392238 0.680316 Sr\n0.750000 0.607762 0.319683 Sr\n0.750000 0.892238 0.819683 Sr\n0.250000 0.107762 0.180317 Sr\n0.250000 0.890073 0.533122 Si\n0.750000 0.109927 0.466878 Si\n0.750000 0.390073 0.966877 Si\n0.250000 0.609927 0.033122 Si\n",
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}
]
}