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{
"id": "jvasp-113094",
"created_at": "2022-09-04T14:38:45.080857Z",
"updated_at": "2022-09-04T14:38:45.080881Z",
"structure_string": "K8 La1 P4 Se16\n1.0\n9.251756 0.037344 -7.133460\n-1.809546 8.200549 -8.121525\n0.072409 -0.037344 11.682294\nK La P Se\n8 1 4 16\ndirect\n0.839508 0.201361 0.872639 K\n0.671277 0.798639 0.638147 K\n0.160492 0.033132 0.361853 K\n0.328722 0.966868 0.127361 K\n0.746354 0.746354 0.000000 K\n0.253646 0.253646 0.000000 K\n0.788077 0.288077 0.500000 K\n0.211923 0.711923 0.500000 K\n0.500000 0.500000 0.000000 La\n0.872395 0.834902 0.452206 P\n0.617304 0.165098 0.037492 P\n0.382696 0.420189 0.547794 P\n0.127605 0.579812 0.962508 P\n-0.002188 0.720522 0.875814 Se\n0.011572 0.520666 0.017629 Se\n0.496962 0.479334 0.490906 Se\n0.844708 0.121998 0.124186 Se\n0.002187 0.878002 0.722709 Se\n0.155292 0.279479 0.277291 Se\n0.645395 0.876988 0.378838 Se\n0.615740 0.427847 0.258860 Se\n0.354605 0.733443 0.231593 Se\n0.498151 0.266557 0.621162 Se\n0.384260 0.643118 0.812106 Se\n0.168987 0.356882 0.741141 Se\n0.503038 -0.006055 0.982371 Se\n0.831013 0.572153 0.187894 Se\n0.501849 0.123012 0.768407 Se\n0.988429 0.006055 0.509094 Se\n",
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],
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{
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"structure_string": "La6 Mg1 Ge2 S14\n1.0\n10.379257 0.000000 0.000000\n-5.189628 8.988700 0.000000\n-0.000000 -0.000000 5.836360\nLa Mg Ge S\n6 1 2 14\ndirect\n0.564625 0.024050 0.246237 La\n0.975950 0.540575 0.246237 La\n0.459425 0.435375 0.246237 La\n0.103698 0.309666 0.754758 La\n0.690334 0.794033 0.754758 La\n0.205967 0.896301 0.754758 La\n0.333333 0.666667 0.487279 Mg\n0.666667 0.333333 0.827449 Ge\n0.000000 0.000000 0.337338 Ge\n0.173681 0.421261 0.247118 S\n0.421660 0.509208 0.724688 S\n0.087549 0.578340 0.724688 S\n0.490792 0.912451 0.724688 S\n0.000000 0.000000 0.959893 S\n0.666667 0.333333 0.451028 S\n0.747714 0.561044 0.979333 S\n0.854055 0.082383 0.486170 S\n0.228328 0.145946 0.486170 S\n0.578739 0.752419 0.247118 S\n0.813330 0.252286 0.979333 S\n0.438956 0.186670 0.979333 S\n0.917618 0.771672 0.486170 S\n0.247581 0.826319 0.247118 S\n",
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"formula_full": "La6 Mg1 Ge2 S14",
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{
"id": "jvasp-113089",
"created_at": "2022-09-04T14:38:44.497614Z",
"updated_at": "2022-09-04T14:38:44.497649Z",
"structure_string": "La4 Ti2 Cu2 O12\n1.0\n5.722880 0.000000 0.000000\n-0.000000 4.548112 3.259885\n-0.000000 0.005603 9.574178\nLa Ti Cu O\n4 2 2 12\ndirect\n0.547448 0.741972 0.749519 La\n0.047448 0.258026 0.750482 La\n0.452552 0.258026 0.250482 La\n0.952552 0.741973 0.249518 La\n0.500000 0.499999 0.500000 Ti\n0.000000 0.500000 -0.000000 Ti\n0.500000 0.000000 -0.000000 Cu\n-0.000000 -0.000000 0.500000 Cu\n0.694233 0.260004 0.457401 O\n0.194233 0.739995 0.042599 O\n0.716954 0.649630 0.044534 O\n0.216954 0.350369 0.455466 O\n0.305767 0.739995 0.542599 O\n0.477412 0.171257 0.746497 O\n0.522588 0.828742 0.253503 O\n0.022588 0.171257 0.246497 O\n0.783047 0.649629 0.544534 O\n0.977412 0.828742 0.753503 O\n0.805767 0.260004 0.957401 O\n0.283046 0.350369 0.955466 O\n",
"nsites": 20,
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"elements": [
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"formula_full": "La4 Ti2 Cu2 O12",
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{
"id": "jvasp-113086",
"created_at": "2022-09-04T14:38:46.342000Z",
"updated_at": "2022-09-04T14:38:46.342010Z",
"structure_string": "La4 Br1 Cl3 O4\n1.0\n4.123224 0.000000 0.000000\n0.000000 4.123224 0.000000\n-0.000000 -0.000000 14.146752\nLa Br Cl O\n4 1 3 4\ndirect\n0.000000 0.000000 0.081317 La\n0.000000 0.000000 0.592928 La\n0.500000 0.500000 0.420775 La\n0.500000 0.500000 0.909610 La\n0.000000 0.000000 0.314881 Br\n0.000000 0.000000 0.813943 Cl\n0.500000 0.500000 0.177179 Cl\n0.500000 0.500000 0.686577 Cl\n0.500000 -0.000000 0.994969 O\n0.500000 -0.000000 0.506425 O\n-0.000000 0.500000 0.994969 O\n-0.000000 0.500000 0.506425 O\n",
"nsites": 12,
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"density_atomic": 0.04989426710209635,
"volume": 240.5085934110416,
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"formula_full": "La4 Br1 Cl3 O4",
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{
"id": "jvasp-113084",
"created_at": "2022-09-04T14:38:46.654073Z",
"updated_at": "2022-09-04T14:38:46.654099Z",
"structure_string": "Li3 Mn8 O16\n1.0\n5.731115 -0.000000 0.000000\n0.000000 5.731115 0.000000\n-0.000000 -0.000000 8.101419\nLi Mn O\n3 8 16\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.754373 Li\n-0.000000 0.500000 0.245627 Li\n-0.000000 0.746871 0.875637 Mn\n0.500000 0.250763 0.373019 Mn\n0.746871 0.000000 0.124363 Mn\n0.250763 0.500000 0.626981 Mn\n0.253128 0.000000 0.124363 Mn\n-0.000000 0.253128 0.875637 Mn\n0.500000 0.749236 0.373019 Mn\n0.749236 0.500000 0.626981 Mn\n0.500000 0.222368 0.138906 O\n0.777631 0.500000 0.861094 O\n0.274485 0.000000 0.362984 O\n0.222368 0.500000 0.861094 O\n0.725514 0.000000 0.362984 O\n-0.000000 0.725514 0.637016 O\n-0.000000 0.224497 0.112213 O\n0.274769 0.500000 0.387257 O\n0.224497 0.000000 0.887787 O\n0.725230 0.500000 0.387257 O\n0.775503 0.000000 0.887787 O\n0.500000 0.777631 0.138906 O\n-0.000000 0.775503 0.112213 O\n0.500000 0.274769 0.612743 O\n0.500000 0.725230 0.612743 O\n-0.000000 0.274485 0.637016 O\n",
"nsites": 27,
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"density": 4.470081857476962,
"density_atomic": 0.10146690742685,
"volume": 266.0966090788267,
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"formula_full": "Li3 Mn8 O16",
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{
"id": "jvasp-113081",
"created_at": "2022-09-04T14:38:45.018748Z",
"updated_at": "2022-09-04T14:38:45.018771Z",
"structure_string": "Mn2 Cr2 Co2 O8\n1.0\n5.099494 0.029569 -2.864467\n-1.729662 4.783575 -2.887310\n-0.005482 -0.029569 5.848930\nMn Cr Co O\n2 2 2 8\ndirect\n0.123946 0.873946 0.250001 Mn\n0.876054 0.126055 0.750000 Mn\n0.500000 0.500001 0.000000 Cr\n0.000001 0.500000 0.500000 Cr\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 -0.000000 Co\n0.737023 0.262141 0.025117 O\n0.737023 0.711907 0.474883 O\n0.728362 0.259779 0.468584 O\n0.291195 0.259779 0.031416 O\n0.262978 0.737860 0.974883 O\n0.262977 0.288094 0.525117 O\n0.271638 0.740222 0.531417 O\n0.708805 0.740222 0.968584 O\n",
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"volume": 142.32032025654541,
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"formula_full": "Mn2 Cr2 Co2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 74
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{
"id": "jvasp-113080",
"created_at": "2022-09-04T14:38:46.332672Z",
"updated_at": "2022-09-04T14:38:46.332698Z",
"structure_string": "Mn8 Nb3 Al1\n1.0\n4.756686 -0.000000 0.000000\n-2.378343 4.119411 0.000000\n-0.000000 -0.000000 7.864684\nMn Nb Al\n8 3 1\ndirect\n0.333334 0.666667 0.500862 Mn\n0.333334 0.666667 0.010937 Mn\n0.504086 0.008173 0.748137 Mn\n0.504087 0.495914 0.748137 Mn\n0.991828 0.495914 0.748137 Mn\n0.159866 0.319732 0.251516 Mn\n0.159866 0.840134 0.251516 Mn\n0.680269 0.840134 0.251516 Mn\n0.666667 0.333333 0.442512 Nb\n0.666667 0.333333 0.064636 Nb\n0.000000 0.000000 0.921740 Nb\n0.000000 0.000000 0.560301 Al\n",
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"volume": 154.10647459095162,
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"formula_full": "Mn8 Nb3 Al1",
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{
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"created_at": "2022-09-04T14:36:43.244160Z",
"updated_at": "2022-09-04T14:36:43.244186Z",
"structure_string": "V3 Zn2 O8\n1.0\n4.825497 0.203734 -1.128976\n-0.846117 5.028783 -2.709006\n0.279310 -0.158764 5.772200\nV Zn O\n3 2 8\ndirect\n0.500000 -0.000002 -0.000001 V\n-0.000000 0.732424 -0.000000 V\n0.000000 0.267574 0.000000 V\n0.594812 0.713810 0.427619 Zn\n0.405188 0.286191 0.572381 Zn\n0.111638 0.391836 0.783671 O\n0.888361 0.608163 0.216327 O\n0.132908 0.901240 0.802480 O\n0.867092 0.098758 0.197518 O\n0.363646 0.347341 0.234572 O\n0.363646 0.887231 0.234572 O\n0.636354 0.112768 0.765427 O\n0.636353 0.652658 0.765426 O\n",
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{
"id": "jvasp-113078",
"created_at": "2022-09-04T14:38:46.971963Z",
"updated_at": "2022-09-04T14:38:46.971989Z",
"structure_string": "Na3 Ho1 Ti2 Nb2 O12\n1.0\n5.405417 -0.006459 0.004409\n0.066785 5.555255 0.006430\n0.000833 -0.006279 7.733652\nNa Ho Ti Nb O\n3 1 2 2 12\ndirect\n0.496218 0.533167 0.748638 Na\n-0.003551 0.010779 0.751684 Na\n0.511741 0.458151 0.250355 Na\n0.989958 0.933311 0.250412 Ho\n0.490212 0.984883 0.006489 Ti\n0.006724 0.478631 0.495966 Ti\n0.493952 0.994211 0.509795 Nb\n0.005710 0.478641 0.989966 Nb\n0.717635 0.727049 0.444405 O\n0.805403 0.202254 0.053113 O\n0.713661 0.729204 0.054985 O\n0.808593 0.207056 0.447179 O\n0.299060 0.309436 0.539714 O\n0.919034 0.492818 0.745797 O\n0.081195 0.529489 0.252222 O\n0.398882 0.035346 0.247050 O\n0.193808 0.807833 0.523689 O\n0.568122 0.977352 0.753984 O\n0.198532 0.808589 0.977436 O\n0.305119 0.301785 0.957119 O\n",
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"elements": [
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{
"id": "jvasp-113077",
"created_at": "2022-09-04T14:38:42.151358Z",
"updated_at": "2022-09-04T14:38:42.151375Z",
"structure_string": "Na4 Al3 Si3 Cl1 O12\n1.0\n6.300551 -0.019019 4.411558\n0.002271 6.300580 4.411558\n-0.013340 -0.013295 8.834682\nNa Al Si Cl O\n4 3 3 1 12\ndirect\n0.644945 -0.001002 0.347825 Na\n0.348140 -0.003875 0.003985 Na\n0.003875 0.651860 -0.003984 Na\n0.001002 0.355055 0.652175 Na\n0.748674 0.251326 0.500000 Al\n0.249000 0.252149 0.258594 Al\n0.747851 0.751000 0.741406 Al\n0.491086 0.488272 0.758695 Si\n0.253626 0.746374 0.500000 Si\n0.511728 0.508914 0.241305 Si\n0.999646 0.000353 0.000000 Cl\n0.997689 0.290755 0.435137 O\n0.710271 0.448358 0.280211 O\n0.289403 0.423055 0.997061 O\n0.012004 0.698174 0.698380 O\n0.551642 0.289729 0.719789 O\n0.709245 0.002311 0.564863 O\n0.301826 0.987996 0.301621 O\n0.414976 0.696342 0.588044 O\n0.436058 0.303296 0.284260 O\n0.696704 0.563942 0.715740 O\n0.576945 0.710597 0.002939 O\n0.303658 0.585024 0.411957 O\n",
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"formula_full": "Na4 Al3 Si3 Cl1 O12",
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{
"id": "jvasp-113076",
"created_at": "2022-09-04T14:38:44.993954Z",
"updated_at": "2022-09-04T14:38:44.993976Z",
"structure_string": "Na1 Ca1 Mg1 Al1 Si4 O12\n1.0\n6.349267 0.012582 1.418645\n0.296288 6.342362 1.418645\n-0.017223 -0.016470 5.281143\nNa Ca Mg Al Si O\n1 1 1 1 4 12\ndirect\n0.300250 0.699750 0.499999 Na\n0.696305 0.303695 -0.000001 Ca\n0.910882 0.089118 0.499999 Mg\n0.096572 0.903428 -0.000001 Al\n0.806401 0.621289 0.472014 Si\n0.378711 0.193600 0.527984 Si\n0.195047 0.385482 0.016755 Si\n0.614519 0.804953 0.983242 Si\n0.375405 0.340822 0.752426 O\n0.659179 0.624596 0.247572 O\n0.806376 0.966586 0.903159 O\n0.033413 0.193625 0.096838 O\n0.193026 0.026401 0.637418 O\n0.614230 0.103909 0.435501 O\n0.375826 0.896885 0.057948 O\n0.103115 0.624174 0.942049 O\n0.333061 0.361994 0.252976 O\n0.896092 0.385771 0.564497 O\n0.973600 0.806974 0.362579 O\n0.638007 0.666939 0.747021 O\n",
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"elements": [
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"formula_full": "Na1 Ca1 Mg1 Al1 Si4 O12",
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{
"id": "jvasp-113075",
"created_at": "2022-09-04T14:38:46.573564Z",
"updated_at": "2022-09-04T14:38:46.573600Z",
"structure_string": "Na1 Dy3 Ti2 Sb2 O14\n1.0\n6.312309 0.002006 3.551793\n2.051147 5.969761 3.551793\n0.003888 0.002776 7.196117\nNa Dy Ti Sb O\n1 3 2 2 14\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Dy\n0.500000 0.000000 -0.000000 Dy\n0.000000 0.500000 -0.000000 Dy\n0.500000 0.500001 0.499999 Ti\n0.500000 0.500000 -0.000001 Ti\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000001 0.500000 Sb\n0.421209 0.825836 0.420094 O\n0.823547 0.436678 0.826142 O\n0.436677 0.823548 0.826142 O\n0.825836 0.421209 0.420094 O\n0.831821 0.831821 0.424878 O\n0.428600 0.428600 0.819162 O\n0.174165 0.578792 0.579905 O\n0.176453 0.563323 0.173857 O\n0.563323 0.176454 0.173857 O\n0.867534 0.867534 0.870448 O\n0.168179 0.168180 0.575121 O\n0.571401 0.571401 0.180837 O\n0.578792 0.174165 0.579905 O\n0.132467 0.132467 0.129550 O\n",
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"volume": 271.0170706365882,
"volume_molar": 7.418649762438168,
"formula_full": "Na1 Dy3 Ti2 Sb2 O14",
"formula_reduced": "NaDy3Ti2(SbO7)2",
"formula_anonymous": "AB2C2D3E14",
"energy_above_hull": 2.647657562121212,
"spacegroup": 12
}
]
}