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{
"id": "jvasp-117419",
"created_at": "2022-09-04T14:38:27.363904Z",
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"structure_string": "Li2 Cr4 P4 O16\n1.0\n8.007624 0.000000 0.000000\n-0.000000 4.144721 2.480638\n-0.000000 0.217188 10.345343\nLi Cr P O\n2 4 4 16\ndirect\n0.827756 0.918021 0.128327 Li\n0.172243 0.918021 0.628327 Li\n0.442341 0.008116 0.980544 Cr\n0.557658 0.008116 0.480544 Cr\n0.889778 0.525904 0.517361 Cr\n0.110221 0.525904 0.017361 Cr\n0.072202 0.159032 0.832164 P\n0.927797 0.159032 0.332164 P\n0.462033 0.218549 0.168157 P\n0.537967 0.218549 0.668156 P\n0.758747 0.950253 0.385231 O\n0.033725 0.197415 0.677294 O\n0.912106 0.487542 0.318948 O\n0.087894 0.487542 0.818947 O\n0.966275 0.197415 0.177294 O\n0.954260 0.909907 0.961870 O\n0.692598 0.222146 0.571005 O\n0.428591 -0.043452 0.336143 O\n0.571409 -0.043452 0.836143 O\n0.483754 0.551186 0.152424 O\n0.516245 0.551186 0.652424 O\n0.045739 0.909907 0.461870 O\n0.397256 0.132594 0.590031 O\n0.307401 0.222145 0.071005 O\n0.602744 0.132593 0.090031 O\n0.241252 0.950253 0.885231 O\n",
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{
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"structure_string": "Nd4 S4 Br4\n1.0\n0.000000 6.934201 -0.067211\n7.105196 0.000000 0.000000\n0.000000 -1.168919 -6.870484\nNd S Br\n4 4 4\ndirect\n0.289165 0.035816 0.682899 Nd\n0.210835 0.535817 0.317100 Nd\n0.710835 0.964184 0.317100 Nd\n0.789165 0.464184 0.682899 Nd\n0.007329 0.759904 0.555108 S\n0.507329 0.740097 0.555108 S\n0.992670 0.240097 0.444892 S\n0.492671 0.259903 0.444892 S\n0.782752 0.610849 0.087155 Br\n0.282752 0.889152 0.087155 Br\n0.217248 0.389151 0.912844 Br\n0.717247 0.110849 0.912844 Br\n",
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{
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"structure_string": "Na6 P2 S8\n1.0\n6.922635 0.000000 0.000000\n0.000000 6.922635 -0.000000\n0.000000 -0.000000 7.075256\nNa P S\n6 2 8\ndirect\n0.500000 0.000000 0.422046 Na\n0.000000 0.500000 0.577955 Na\n0.000000 0.500000 0.077955 Na\n0.500000 0.000000 0.922046 Na\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.500000 P\n0.500000 0.500000 0.000000 P\n0.653265 0.307866 0.167336 S\n0.307866 0.346734 0.832664 S\n0.692134 0.653265 0.832664 S\n0.846734 0.807865 0.332664 S\n0.153266 0.192134 0.332664 S\n0.346734 0.692134 0.167336 S\n0.807865 0.153266 0.667336 S\n0.192134 0.846734 0.667336 S\n",
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{
"id": "jvasp-99592",
"created_at": "2022-09-04T14:36:45.221817Z",
"updated_at": "2022-09-04T14:36:45.221841Z",
"structure_string": "K2 Hg1 As1 Br6\n1.0\n6.778895 -0.000000 3.913797\n2.259632 6.391204 3.913797\n-0.000000 -0.000000 7.827594\nK Hg As Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 As\n0.759750 0.240250 0.240250 Br\n0.240250 0.240250 0.759750 Br\n0.240250 0.759749 0.759750 Br\n0.240250 0.759749 0.240251 Br\n0.759750 0.240250 0.759750 Br\n0.759750 0.759749 0.240251 Br\n",
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{
"id": "jvasp-21459",
"created_at": "2022-09-04T14:38:34.339807Z",
"updated_at": "2022-09-04T14:38:34.339836Z",
"structure_string": "Nb6 Co2 S12\n1.0\n2.896823 -5.017444 0.000000\n2.896823 5.017444 -0.000000\n-0.000000 -0.000000 11.667138\nNb Co S\n6 2 12\ndirect\n0.333333 0.666666 0.004154 Nb\n0.666666 0.333333 0.504154 Nb\n0.333333 0.666666 0.495846 Nb\n0.000000 0.000000 0.000000 Nb\n0.666666 0.333333 0.995846 Nb\n0.000000 0.000000 0.500000 Nb\n0.666666 0.333333 0.250000 Co\n0.333333 0.666666 0.750000 Co\n0.331556 0.335572 0.636037 S\n0.668443 0.664427 0.136037 S\n0.995983 0.331556 0.136037 S\n0.664427 0.995983 0.636037 S\n0.335572 0.004016 0.136037 S\n0.668443 0.004016 0.363963 S\n0.331556 0.995983 0.863964 S\n0.004016 0.668443 0.636037 S\n0.664427 0.668443 0.863964 S\n0.004016 0.335572 0.863964 S\n0.335572 0.331556 0.363963 S\n0.995983 0.664427 0.363963 S\n",
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{
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"created_at": "2022-09-04T14:38:55.382927Z",
"updated_at": "2022-09-04T14:38:55.382954Z",
"structure_string": "Na3 Sm2 Si2 Se6\n1.0\n7.103653 0.333612 1.319633\n-3.540861 6.167292 1.319633\n0.158500 0.289210 7.656190\nNa Sm Si Se\n3 2 2 6\ndirect\n0.000000 0.000000 0.000000 Na\n0.658377 0.341622 -0.000000 Na\n0.341622 0.658377 -0.000000 Na\n0.836469 0.163530 0.500000 Sm\n0.163530 0.836469 0.500000 Sm\n0.565046 0.565046 0.330860 Si\n0.434954 0.434954 0.669139 Si\n0.210785 0.210785 0.239099 Se\n0.789215 0.789215 0.760901 Se\n0.592285 0.924302 0.272248 Se\n0.407714 0.075697 0.727752 Se\n0.075697 0.407714 0.727752 Se\n0.924302 0.592285 0.272248 Se\n",
"nsites": 13,
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"spacegroup": 12
},
{
"id": "jvasp-57807",
"created_at": "2022-09-04T14:37:57.195820Z",
"updated_at": "2022-09-04T14:37:57.195838Z",
"structure_string": "Si8 O16\n1.0\n6.921195 0.000000 0.000000\n0.000000 6.921195 -0.000000\n0.000000 -0.000000 7.081395\nSi O\n8 16\ndirect\n0.206171 0.450483 0.949382 Si\n0.049518 0.293829 0.550617 Si\n0.950483 0.706172 0.550617 Si\n0.450483 0.793829 0.050617 Si\n0.793829 0.549518 0.949382 Si\n0.706172 0.049518 0.449383 Si\n0.293829 0.950483 0.449383 Si\n0.549518 0.206171 0.050617 Si\n0.662206 0.162206 0.250000 O\n0.818240 0.843443 0.415464 O\n0.181761 0.156558 0.415464 O\n0.500000 0.000000 0.550002 O\n0.843443 0.181761 0.584536 O\n0.000000 0.500000 0.449997 O\n0.318240 0.656558 0.915463 O\n0.000000 0.500000 0.050004 O\n0.500000 0.000000 0.949997 O\n0.162206 0.337795 0.749999 O\n0.337795 0.837795 0.250000 O\n0.656558 0.681761 0.084536 O\n0.343442 0.318240 0.084536 O\n0.156558 0.818240 0.584536 O\n0.681761 0.343442 0.915463 O\n0.837795 0.662206 0.749999 O\n",
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"elements": [
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{
"id": "jvasp-40548",
"created_at": "2022-09-04T14:37:55.961067Z",
"updated_at": "2022-09-04T14:37:55.961080Z",
"structure_string": "Rb2 U2 Au2 Se6\n1.0\n4.185279 -0.000000 -0.000000\n2.092640 7.550686 -0.000135\n-0.000000 -0.000291 10.735672\nRb U Au Se\n2 2 2 6\ndirect\n0.251384 0.497230 0.249995 Rb\n0.748616 0.502769 0.750005 Rb\n0.000000 0.000000 0.000000 U\n-0.000000 0.000000 0.500000 U\n0.547728 0.904546 0.249991 Au\n0.452272 0.095453 0.750009 Au\n0.628342 0.743316 0.038839 Se\n0.933070 0.133860 0.250004 Se\n0.628338 0.743323 0.461137 Se\n0.371662 0.256676 0.538862 Se\n0.066930 0.866142 0.749996 Se\n0.371658 0.256685 0.961161 Se\n",
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{
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"created_at": "2022-09-04T14:38:33.440593Z",
"updated_at": "2022-09-04T14:38:33.440612Z",
"structure_string": "Li8 Mg4 Si4 O16\n1.0\n0.000000 5.019720 -0.006511\n10.743622 0.000000 0.000000\n0.000000 -4.962428 -6.284907\nLi Mg Si O\n8 4 4 16\ndirect\n0.687650 0.837728 0.997402 Li\n0.312350 0.337728 0.502599 Li\n0.312350 0.162272 0.002599 Li\n0.687650 0.662272 0.497401 Li\n0.535600 0.925488 0.238114 Li\n0.464400 0.425488 0.261886 Li\n0.464400 0.074512 0.761886 Li\n0.535600 0.574512 0.738114 Li\n0.190900 0.834219 0.500675 Mg\n0.809100 0.165780 0.499325 Mg\n0.190900 0.665780 0.000675 Mg\n0.809100 0.334220 -0.000675 Mg\n0.935318 0.913922 0.749783 Si\n0.935318 0.586078 0.249783 Si\n0.064682 0.086078 0.250218 Si\n0.064682 0.413922 0.750218 Si\n0.956696 0.941209 0.249071 O\n0.043304 0.058790 0.750929 O\n0.604324 0.910388 0.748409 O\n0.395676 0.410388 0.751592 O\n0.395676 0.089612 0.251591 O\n0.043304 0.441209 0.250929 O\n0.172854 0.159666 0.466900 O\n0.172854 0.340334 0.966900 O\n0.256149 0.660199 0.462999 O\n0.604324 0.589612 0.248409 O\n0.743851 0.339801 0.537002 O\n0.256149 0.839801 0.962999 O\n0.743851 0.160199 0.037002 O\n0.956696 0.558790 0.749071 O\n0.827146 0.840334 0.533101 O\n0.827146 0.659666 0.033100 O\n",
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{
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"structure_string": "Li4 Co4 Si4 O16\n1.0\n5.014000 0.000000 0.000000\n0.000000 6.332896 0.000000\n0.000000 0.000000 10.686587\nLi Co Si O\n4 4 4 16\ndirect\n0.759197 0.014294 0.160281 Li\n0.759197 0.485706 0.660281 Li\n0.259197 0.514295 0.339720 Li\n0.259197 0.985706 0.839720 Li\n0.258867 0.226793 0.585984 Co\n0.258867 0.273207 0.085984 Co\n0.758867 0.726793 0.914016 Co\n0.758867 0.773207 0.414016 Co\n0.763346 0.984050 0.670834 Si\n0.763346 0.515951 0.170834 Si\n0.263345 0.484050 0.829166 Si\n0.263345 0.015951 0.329166 Si\n0.130217 0.799833 0.389289 O\n0.697014 0.771333 0.585437 O\n0.697014 0.728668 0.085437 O\n0.130217 0.700167 0.889289 O\n0.090388 0.488140 0.175796 O\n0.647311 0.546790 0.314574 O\n0.147311 0.453210 0.685427 O\n0.590388 0.988141 0.324204 O\n0.630217 0.299833 0.110711 O\n0.197014 0.271332 0.914564 O\n0.197014 0.228668 0.414563 O\n0.630217 0.200167 0.610712 O\n0.090388 0.011860 0.675797 O\n0.147311 0.046790 0.185427 O\n0.590388 0.511860 0.824204 O\n0.647311 0.953211 0.814574 O\n",
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{
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"structure_string": "Na2 Al2 Mo4 O16\n1.0\n5.300361 0.000000 0.000000\n-2.650181 4.848842 -0.018852\n0.000000 -0.048472 13.203928\nNa Al Mo O\n2 2 4 16\ndirect\n0.921382 0.000000 0.750000 Na\n0.078618 0.000000 0.250000 Na\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.637989 0.344560 0.621956 Mo\n0.362011 0.655440 0.378044 Mo\n0.706571 0.344560 0.121956 Mo\n0.293429 0.655440 0.878044 Mo\n0.250777 0.144196 0.613866 O\n0.609292 0.815664 0.953175 O\n0.929151 0.692354 0.080152 O\n0.252222 0.658656 0.254610 O\n0.236796 0.307645 0.419848 O\n0.406434 0.658656 0.754610 O\n0.749223 0.855804 0.386135 O\n0.070849 0.307646 0.919848 O\n0.106581 0.855804 0.886135 O\n0.206372 0.815663 0.453174 O\n0.893419 0.144196 0.113866 O\n0.390708 0.184336 0.046826 O\n0.793628 0.184337 0.546826 O\n0.747778 0.341344 0.745390 O\n0.593566 0.341344 0.245390 O\n0.763203 0.692355 0.580152 O\n",
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{
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"created_at": "2022-09-04T14:38:36.507840Z",
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"structure_string": "Li2 Gd2 S4 O16\n1.0\n7.554616 -0.000000 0.000000\n0.000000 7.554616 0.000000\n-0.000000 -0.000000 5.947031\nLi Gd S O\n2 2 4 16\ndirect\n-0.000000 0.500000 0.750000 Li\n0.500000 0.000000 0.250000 Li\n-0.000000 0.500000 0.250000 Gd\n0.500000 0.000000 0.750000 Gd\n0.222458 0.277542 0.750000 S\n0.777543 0.722458 0.750000 S\n0.722458 0.222458 0.250000 S\n0.277542 0.777543 0.250000 S\n0.903166 0.206309 0.156487 O\n0.096835 0.793691 0.156487 O\n0.293691 0.596835 0.343513 O\n0.706310 0.403166 0.343513 O\n0.793691 0.903166 0.843513 O\n0.206309 0.096835 0.843513 O\n0.913614 0.684419 0.570046 O\n0.315581 0.913614 0.429954 O\n0.413614 0.815582 0.070046 O\n0.586386 0.184419 0.070046 O\n0.596835 0.706310 0.656487 O\n0.684419 0.086386 0.429954 O\n0.815582 0.586386 0.929954 O\n0.184419 0.413614 0.929954 O\n0.086386 0.315581 0.570046 O\n0.403166 0.293691 0.656487 O\n",
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"formula_reduced": "LiGd(SO4)2",
"formula_anonymous": "ABC2D8",
"energy_above_hull": 2.9100109583333333,
"spacegroup": 118
}
]
}