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{
"id": "jvasp-113078",
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"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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{
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"updated_at": "2022-09-04T14:38:41.310220Z",
"structure_string": "Cr4 Ag1 Bi1 O14\n1.0\n6.941190 -0.076288 -2.264289\n-3.675272 5.888829 -2.264290\n0.042864 0.076289 7.301047\nCr Ag Bi O\n4 1 1 14\ndirect\n0.828543 0.368869 0.783179 Cr\n0.045365 0.828544 0.459674 Cr\n0.368869 0.585690 0.540326 Cr\n0.585690 0.045364 0.216821 Cr\n0.432388 0.432387 -0.000000 Ag\n0.008626 0.008626 -0.000000 Bi\n0.299386 0.393835 0.298827 O\n0.393835 0.095009 0.094449 O\n0.616418 0.296910 0.831708 O\n0.784711 0.616418 0.319508 O\n0.296910 0.465202 0.680492 O\n0.465202 0.784712 0.168292 O\n0.098484 0.969903 0.325553 O\n0.644349 0.772931 0.674447 O\n0.095009 0.000560 0.701174 O\n0.969902 0.644349 0.871417 O\n0.727759 0.227759 0.500000 O\n0.227759 0.727759 0.500000 O\n0.772931 0.098484 0.128583 O\n0.000559 0.299386 0.905552 O\n",
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{
"id": "jvasp-112685",
"created_at": "2022-09-04T14:38:41.751233Z",
"updated_at": "2022-09-04T14:38:41.751250Z",
"structure_string": "Er6 Sc2 S12\n1.0\n3.836842 0.000000 0.000000\n-0.000000 10.240131 3.611867\n-0.000000 0.026027 11.025034\nEr Sc S\n6 2 12\ndirect\n0.250000 0.452106 0.193203 Er\n0.750000 0.547894 0.806797 Er\n0.250000 0.819988 -0.002553 Er\n0.750000 0.180012 0.002553 Er\n0.250000 0.334489 0.584227 Er\n0.750000 0.665511 0.415773 Er\n0.250000 0.064302 0.335358 Sc\n0.750000 0.935698 0.664642 Sc\n0.750000 0.902886 0.438689 S\n0.250000 0.097114 0.561311 S\n0.750000 0.984018 0.875547 S\n0.250000 0.015982 0.124453 S\n0.750000 0.308631 0.751878 S\n0.750000 0.612197 0.034085 S\n0.750000 0.235682 0.233007 S\n0.250000 0.764319 0.766993 S\n0.250000 0.580614 0.600271 S\n0.250000 0.387803 0.965915 S\n0.250000 0.691369 0.248122 S\n0.750000 0.419386 0.399729 S\n",
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{
"id": "jvasp-59000",
"created_at": "2022-09-04T14:38:35.919953Z",
"updated_at": "2022-09-04T14:38:35.919971Z",
"structure_string": "Na6 Sc2 Br12\n1.0\n3.614188 -6.259956 0.000000\n3.614188 6.259956 0.000000\n-0.000000 0.000000 13.023071\nNa Sc Br\n6 2 12\ndirect\n0.666667 0.333333 0.536278 Na\n0.666667 0.333333 0.963722 Na\n0.333333 0.666667 0.463722 Na\n0.333333 0.666667 0.036278 Na\n0.000000 0.000000 0.250000 Na\n0.000000 0.000000 0.750000 Na\n0.666667 0.333333 0.250000 Sc\n0.333333 0.666667 0.750000 Sc\n0.638041 0.956633 0.870786 Br\n0.043367 0.361959 0.629214 Br\n0.638041 0.681409 0.629214 Br\n0.318592 0.956633 0.629214 Br\n0.681409 0.638041 0.129214 Br\n0.956633 0.638041 0.370786 Br\n0.681409 0.043367 0.370786 Br\n0.361959 0.318592 0.370786 Br\n0.043367 0.681409 0.870786 Br\n0.361959 0.043367 0.129214 Br\n0.956633 0.318592 0.129214 Br\n0.318592 0.361959 0.870786 Br\n",
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{
"id": "jvasp-119579",
"created_at": "2022-09-04T14:38:35.655495Z",
"updated_at": "2022-09-04T14:38:35.655524Z",
"structure_string": "Ce2 Lu6 S12\n1.0\n3.906656 0.000000 0.000000\n-0.000000 10.314891 3.552513\n-0.000000 -0.000414 11.158971\nCe Lu S\n2 6 12\ndirect\n0.750001 0.550711 0.803782 Ce\n0.250000 0.449290 0.196217 Ce\n0.750001 0.178781 -0.000017 Lu\n0.250000 0.821219 0.000017 Lu\n0.750001 0.943491 0.665889 Lu\n0.250000 0.056509 0.334110 Lu\n0.750001 0.660638 0.412683 Lu\n0.250000 0.339363 0.587317 Lu\n0.250000 0.768495 0.769924 S\n0.750001 0.231505 0.230075 S\n0.250000 0.582474 0.591720 S\n0.750001 0.417527 0.408279 S\n0.250000 0.108124 0.556747 S\n0.250000 0.020256 0.113095 S\n0.250000 0.698890 0.250107 S\n0.750001 0.301110 0.749893 S\n0.750001 0.621207 0.035831 S\n0.750001 0.979744 0.886904 S\n0.750001 0.891877 0.443252 S\n0.250000 0.378793 0.964169 S\n",
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{
"id": "jvasp-21453",
"created_at": "2022-09-04T14:38:31.608318Z",
"updated_at": "2022-09-04T14:38:31.608350Z",
"structure_string": "K2 Rb4 Y2 F12\n1.0\n0.000000 6.487172 -0.008132\n6.657397 0.000000 0.000000\n0.000000 -6.432889 -9.205807\nK Rb Y F\n2 4 2 12\ndirect\n0.500000 0.500000 -0.000000 K\n0.500000 0.000000 0.500000 K\n0.736171 0.454230 0.748756 Rb\n0.736171 0.045770 0.248756 Rb\n0.263829 0.954231 0.751244 Rb\n0.263829 0.545770 0.251244 Rb\n0.000000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.863213 0.464658 0.272689 F\n0.136787 0.964658 0.227311 F\n0.313822 0.815224 0.042161 F\n0.686178 0.315224 0.457839 F\n0.686178 0.184776 0.957839 F\n0.232802 0.268302 0.052696 F\n0.767197 0.731698 0.947304 F\n0.232803 0.231698 0.552696 F\n0.863213 0.035343 0.772689 F\n0.767197 0.768302 0.447304 F\n0.313822 0.684777 0.542162 F\n0.136787 0.535343 0.727311 F\n",
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],
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{
"id": "jvasp-19361",
"created_at": "2022-09-04T14:38:35.655187Z",
"updated_at": "2022-09-04T14:38:35.655201Z",
"structure_string": "Zn4 Sn2 Sb2 O12\n1.0\n0.000000 5.414818 -0.009724\n8.043126 0.000000 0.000000\n0.000000 -0.001640 -5.417855\nZn Sn Sb O\n4 2 2 12\ndirect\n0.528429 0.750000 0.511090 Zn\n0.471572 0.250000 0.488908 Zn\n0.022781 0.750000 0.988575 Zn\n0.977219 0.250000 0.011423 Zn\n0.000000 0.500000 0.500000 Sn\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 -0.000000 Sb\n0.500000 0.000000 -0.000000 Sb\n0.329248 0.572636 0.337893 O\n0.899773 0.750000 0.628047 O\n0.670753 0.072635 0.662106 O\n0.596390 0.250000 0.121018 O\n0.832307 0.927909 0.168157 O\n0.167693 0.072091 0.831842 O\n0.832307 0.572091 0.168157 O\n0.329248 0.927365 0.337893 O\n0.403610 0.750000 0.878980 O\n0.670753 0.427365 0.662106 O\n0.167693 0.427909 0.831842 O\n0.100227 0.250000 0.371951 O\n",
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"formula_full": "Zn4 Sn2 Sb2 O12",
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{
"id": "jvasp-59061",
"created_at": "2022-09-04T14:38:31.508158Z",
"updated_at": "2022-09-04T14:38:31.508195Z",
"structure_string": "Rb10 Au6 O4\n1.0\n5.677734 0.000000 0.000000\n0.000000 7.363329 -0.000000\n0.000000 -0.000000 14.328166\nRb Au O\n10 6 4\ndirect\n0.500000 0.172480 0.896444 Rb\n0.500000 0.327520 0.396444 Rb\n0.000000 0.386930 0.735317 Rb\n0.000000 0.613071 0.264684 Rb\n0.000000 0.886930 0.764684 Rb\n0.500000 0.672480 0.603556 Rb\n0.000000 0.500000 0.000000 Rb\n0.000000 0.000000 0.500000 Rb\n0.500000 0.827520 0.103556 Rb\n0.000000 0.113071 0.235316 Rb\n0.500000 0.149550 0.643933 Au\n0.500000 0.850450 0.356068 Au\n0.500000 0.649550 0.856068 Au\n0.500000 0.350450 0.143933 Au\n0.000000 0.500000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.000000 0.676575 0.608949 O\n0.000000 0.176575 0.891052 O\n0.000000 0.823425 0.108949 O\n0.000000 0.323425 0.391052 O\n",
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{
"id": "jvasp-57277",
"created_at": "2022-09-04T14:38:34.890657Z",
"updated_at": "2022-09-04T14:38:34.890674Z",
"structure_string": "Ca2 Mg2 Si4 O12\n1.0\n5.393403 0.149751 1.235097\n1.505519 6.819314 0.405220\n0.195362 -0.278579 6.986993\nCa Mg Si O\n2 2 4 12\ndirect\n0.750000 0.893603 0.106397 Ca\n0.250000 0.106396 0.893603 Ca\n0.250000 0.761640 0.238359 Mg\n0.749999 0.238359 0.761641 Mg\n0.295504 0.615035 0.780850 Si\n0.204495 0.219150 0.384965 Si\n0.704495 0.384964 0.219151 Si\n0.795504 0.780849 0.615036 Si\n0.609099 0.611520 0.160898 O\n0.444280 0.329273 0.365310 O\n0.890900 0.839102 0.388480 O\n0.816095 0.222485 0.032548 O\n0.109099 0.160897 0.611520 O\n0.944280 0.365310 0.329274 O\n0.316096 0.032547 0.222485 O\n0.555719 0.670726 0.634690 O\n0.683904 0.967452 0.777515 O\n0.390900 0.388479 0.839102 O\n0.183904 0.777514 0.967453 O\n0.055720 0.634689 0.670727 O\n",
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"spacegroup": 15
},
{
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"created_at": "2022-09-04T14:38:41.332827Z",
"updated_at": "2022-09-04T14:38:41.332860Z",
"structure_string": "Li6 Co4 O10\n1.0\n2.830922 0.000000 -0.000000\n-1.415461 2.445676 -0.171050\n-0.000000 0.036530 23.948469\nLi Co O\n6 4 10\ndirect\n0.099006 0.198013 0.297018 Li\n0.501543 0.003087 0.504630 Li\n0.900001 0.800001 0.700000 Li\n0.298457 0.596914 0.895370 Li\n0.700994 0.401988 0.102982 Li\n0.400001 0.800001 0.200000 Li\n0.200943 0.401886 0.602829 Co\n0.599057 0.198115 0.797171 Co\n0.997375 0.994749 0.992121 Co\n0.802627 0.605253 0.407879 Co\n0.251434 0.502869 0.754302 O\n0.150575 0.301150 0.451725 O\n0.548566 0.097132 0.645698 O\n0.946572 0.893145 0.839715 O\n0.344073 0.688145 0.032216 O\n0.751647 0.503295 0.254942 O\n0.048353 0.096706 0.145059 O\n0.455929 0.911857 0.367784 O\n0.853429 0.706858 0.560285 O\n0.649425 0.298851 0.948275 O\n",
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"volume": 165.8253449257886,
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"formula_full": "Li6 Co4 O10",
"formula_reduced": "Li3Co2O5",
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"spacegroup": 166
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{
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"created_at": "2022-09-04T14:38:42.519155Z",
"updated_at": "2022-09-04T14:38:42.519188Z",
"structure_string": "Nd2 Tm6 S12\n1.0\n3.936098 0.000000 0.000000\n-0.000000 10.368012 3.560549\n-0.000000 0.005262 11.240725\nNd Tm S\n2 6 12\ndirect\n0.250000 0.950269 0.696062 Nd\n0.750000 0.049731 0.303938 Nd\n0.250000 0.558142 0.833126 Tm\n0.750000 0.441857 0.166874 Tm\n0.250000 0.320178 0.501310 Tm\n0.750000 0.679821 0.498690 Tm\n0.250000 0.838730 0.087071 Tm\n0.750000 0.161269 0.912928 Tm\n0.750000 0.119346 0.535974 S\n0.250000 0.880653 0.464026 S\n0.750000 0.734163 0.728503 S\n0.250000 0.265837 0.271497 S\n0.750000 0.393360 0.942395 S\n0.750000 0.479335 0.387269 S\n0.750000 0.917601 0.906853 S\n0.250000 0.082399 0.093147 S\n0.250000 0.198288 0.750861 S\n0.250000 0.520664 0.612731 S\n0.250000 0.606640 0.057605 S\n0.750000 0.801712 0.249139 S\n",
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"volume": 458.65474868347263,
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"formula_full": "Nd2 Tm6 S12",
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{
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"created_at": "2022-09-04T14:35:50.608585Z",
"updated_at": "2022-09-04T14:35:50.608612Z",
"structure_string": "Rb4 Ta4 O12\n1.0\n6.451388 0.011081 0.429999\n0.756654 6.406871 0.429999\n0.034657 0.030859 8.169351\nRb Ta O\n4 4 12\ndirect\n0.768688 0.231313 0.500000 Rb\n0.231312 0.768687 0.500000 Rb\n0.336096 0.336095 0.239023 Rb\n0.663905 0.663904 0.760978 Rb\n0.261481 0.261481 0.801831 Ta\n0.810530 0.189470 0.000000 Ta\n0.189470 0.810530 0.000000 Ta\n0.738519 0.738519 0.198169 Ta\n0.953145 0.288836 0.786979 O\n0.711164 0.046855 0.213021 O\n0.122288 0.122288 0.052825 O\n0.666938 0.666938 0.413825 O\n0.333062 0.333062 0.586175 O\n0.453180 0.772906 0.103760 O\n0.227094 0.546819 0.896240 O\n0.546820 0.227094 0.896240 O\n0.772907 0.453181 0.103760 O\n0.877712 0.877712 0.947175 O\n0.288836 0.953145 0.786979 O\n0.046855 0.711164 0.213021 O\n",
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"formula_anonymous": "ABC3",
"energy_above_hull": 2.20603594,
"spacegroup": 12
}
]
}