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{
"id": "jvasp-34833",
"created_at": "2022-09-04T14:37:02.406151Z",
"updated_at": "2022-09-04T14:37:02.406171Z",
"structure_string": "Li4 Cu4 P4 O16\n1.0\n4.717460 -0.000000 0.000000\n0.000000 6.045039 0.000000\n0.000000 0.000000 9.962495\nLi Cu P O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.037013 0.750000 0.282176 Cu\n0.462987 0.750000 0.782175 Cu\n0.962987 0.250000 0.717824 Cu\n0.537013 0.250000 0.217824 Cu\n0.079230 0.250000 0.405363 P\n0.420770 0.250000 0.905363 P\n0.920770 0.750000 0.594636 P\n0.579230 0.750000 0.094637 P\n0.301934 0.250000 0.051747 O\n0.698066 0.750000 0.948253 O\n0.246936 0.750000 0.598678 O\n0.718682 0.954548 0.164403 O\n0.753065 0.250000 0.401321 O\n0.253064 0.750000 0.098679 O\n0.218682 0.045452 0.335597 O\n0.218682 0.454548 0.335597 O\n0.781318 0.545452 0.664403 O\n0.281318 0.045452 0.835597 O\n0.781318 0.954548 0.664403 O\n0.718682 0.545452 0.164403 O\n0.198066 0.250000 0.551747 O\n0.746936 0.250000 0.901321 O\n0.281318 0.454548 0.835597 O\n0.801934 0.750000 0.448253 O\n",
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{
"id": "jvasp-33662",
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"structure_string": "Cr2 H12 S2 O14\n1.0\n2.785650 6.664665 -0.305382\n-2.785650 6.664665 0.305382\n0.071321 0.000000 7.461603\nCr H S O\n2 12 2 14\ndirect\n0.865252 0.863709 0.504109 Cr\n0.136292 0.134748 0.004109 Cr\n0.019521 0.186479 0.645894 H\n0.813522 0.980480 0.145894 H\n0.959673 0.434752 0.708114 H\n0.565249 0.040328 0.208114 H\n0.507692 0.877307 0.779159 H\n0.122694 0.492309 0.279160 H\n0.619664 0.711848 0.974724 H\n0.288153 0.380337 0.474724 H\n0.718690 0.444991 0.214295 H\n0.555009 0.281311 0.714295 H\n0.636802 0.415257 0.021581 H\n0.584743 0.363199 0.521581 H\n0.147455 0.620103 0.925037 S\n0.379897 0.852546 0.425038 S\n0.540419 0.576773 0.391869 O\n0.423228 0.459582 0.891869 O\n0.334128 0.996737 0.251328 O\n0.003264 0.665873 0.751327 O\n0.129714 0.967795 0.490057 O\n0.032206 0.870286 0.990056 O\n0.521526 0.874421 0.555961 O\n0.125580 0.478475 0.055961 O\n0.701241 0.035003 0.246904 O\n0.964998 0.298760 0.746904 O\n0.109287 0.505549 0.412084 O\n0.494451 0.890714 0.912084 O\n0.592705 0.232444 0.587382 O\n0.767557 0.407295 0.087382 O\n",
"nsites": 30,
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"formula_full": "Cr2 H12 S2 O14",
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{
"id": "jvasp-101967",
"created_at": "2022-09-04T14:37:02.135688Z",
"updated_at": "2022-09-04T14:37:02.135697Z",
"structure_string": "Cd1 H20 C12 O4\n1.0\n4.007552 0.063583 0.101066\n1.006004 4.204570 0.045652\n-0.271822 0.023092 16.853480\nCd H C O\n1 20 12 4\ndirect\n0.325071 0.953537 0.857146 Cd\n0.702700 0.693036 0.514784 H\n0.828862 0.165146 0.588874 H\n0.426208 0.782179 0.015445 H\n0.202924 0.345056 0.145520 H\n0.794153 0.369845 0.188163 H\n0.436286 0.264405 0.293435 H\n0.011189 0.317018 0.329097 H\n0.643390 0.208542 0.440006 H\n0.212828 0.272659 0.472757 H\n0.587566 0.389172 0.053666 H\n0.391008 0.242222 0.617683 H\n0.979097 0.899116 0.086149 H\n0.584558 0.926383 0.134986 H\n0.266209 0.808873 0.227851 H\n0.844131 0.859093 0.264638 H\n0.494719 0.744284 0.370215 H\n0.065696 0.807407 0.403713 H\n0.899557 0.640848 0.662882 H\n0.451032 0.752224 0.685207 H\n0.268159 0.768486 0.545032 H\n0.905097 0.532294 0.965606 C\n0.659094 0.608520 0.035427 C\n0.803509 0.755108 0.106879 C\n0.974187 0.514747 0.170420 C\n0.072728 0.676181 0.243965 C\n0.206210 0.448178 0.312848 C\n0.598990 0.359057 0.602445 C\n0.413693 0.397855 0.457012 C\n0.495873 0.573905 0.529733 C\n0.671536 0.547502 0.674527 C\n0.738808 0.341103 0.748424 C\n0.294534 0.618373 0.385974 C\n0.135780 0.273529 0.965528 O\n0.528266 0.407541 0.807374 O\n-0.002055 0.101283 0.747872 O\n0.871201 0.743985 0.909429 O\n",
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"formula_full": "Cd1 H20 C12 O4",
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},
{
"id": "jvasp-103816",
"created_at": "2022-09-04T14:36:53.055839Z",
"updated_at": "2022-09-04T14:36:53.055849Z",
"structure_string": "H4 C4 S2 O4\n1.0\n3.949018 -0.021007 0.006739\n0.050083 4.510294 0.644102\n-0.006415 -0.048289 8.626316\nH C S O\n4 4 2 4\ndirect\n0.976299 0.209538 0.932661 H\n0.357235 0.177591 0.050146 H\n0.857090 0.822408 0.454238 H\n0.476063 0.794981 0.571729 H\n0.071421 0.676882 0.057845 C\n0.571284 0.326354 0.446540 C\n0.080926 0.178721 0.051162 C\n0.580782 0.824456 0.453227 C\n0.302156 0.717322 0.896696 S\n0.801917 0.283486 0.607681 S\n0.461680 0.589266 0.371120 O\n0.962329 0.901132 0.133589 O\n0.962064 0.415098 0.133352 O\n0.462528 0.103262 0.370723 O\n",
"nsites": 14,
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"density_atomic": 0.09104063583237672,
"volume": 153.77748487803498,
"volume_molar": 6.614783283244987,
"formula_full": "H4 C4 S2 O4",
"formula_reduced": "H2C2SO2",
"formula_anonymous": "AB2C2D2",
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},
{
"id": "jvasp-100928",
"created_at": "2022-09-04T14:36:40.362045Z",
"updated_at": "2022-09-04T14:36:40.362068Z",
"structure_string": "Rb2 Sc1 In1 F6\n1.0\n5.629603 -0.000000 3.250253\n1.876534 5.307641 3.250253\n-0.000000 -0.000000 6.500506\nRb Sc In F\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Sc\n0.499999 0.500000 0.500000 In\n0.779725 0.220275 0.220275 F\n0.220274 0.220275 0.779726 F\n0.220274 0.779725 0.779726 F\n0.220274 0.779725 0.220275 F\n0.779725 0.220275 0.779726 F\n0.779724 0.779725 0.220275 F\n",
"nsites": 10,
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},
{
"id": "jvasp-106429",
"created_at": "2022-09-04T14:36:58.581918Z",
"updated_at": "2022-09-04T14:36:58.581936Z",
"structure_string": "Rb2 Pr1 Cu1 I6\n1.0\n7.285845 -0.000000 4.206485\n2.428615 6.869161 4.206485\n-0.000000 -0.000000 8.412969\nRb Pr Cu I\n2 1 1 6\ndirect\n0.750001 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500001 0.500000 0.499999 Pr\n0.000000 0.000000 0.000000 Cu\n0.760810 0.239191 0.239190 I\n0.239191 0.239191 0.760809 I\n0.239192 0.760809 0.760808 I\n0.239192 0.760809 0.239190 I\n0.760810 0.239191 0.760808 I\n0.760810 0.760809 0.239190 I\n",
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},
{
"id": "jvasp-101921",
"created_at": "2022-09-04T14:36:53.046792Z",
"updated_at": "2022-09-04T14:36:53.046807Z",
"structure_string": "Zn1 H14 C9 O4\n1.0\n3.899228 -0.239244 -0.615282\n-1.484146 4.478910 0.058180\n-0.407759 0.233082 13.338079\nZn H C O\n1 14 9 4\ndirect\n0.295100 0.757731 0.172341 Zn\n0.901265 0.114466 0.604139 H\n0.995165 0.659410 0.875634 H\n0.543417 0.650788 0.829458 H\n0.045566 0.629418 0.684227 H\n0.579715 0.592161 0.644030 H\n0.434872 0.073917 0.565044 H\n0.098629 0.570136 0.494494 H\n0.743698 0.190873 0.975550 H\n0.285590 0.171482 0.929408 H\n0.837401 0.156960 0.787824 H\n0.374224 0.125901 0.748057 H\n-0.072270 0.034478 0.422513 H\n0.470562 0.007186 0.381976 H\n0.632080 0.535028 0.455777 H\n0.618775 0.534185 0.037010 C\n0.575281 0.329192 0.947513 C\n0.704126 0.504552 0.854044 C\n0.661939 0.292292 0.764958 C\n0.811324 0.404578 0.481011 C\n0.720456 0.244848 0.580063 C\n0.756774 0.172694 0.396928 C\n0.860029 0.297952 0.296210 C\n0.759261 0.460553 0.667747 C\n0.907479 0.779528 0.057008 O\n0.732167 0.127565 0.215699 O\n0.092756 0.572476 0.296096 O\n0.364469 0.451924 0.090021 O\n",
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{
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"updated_at": "2022-09-04T14:37:01.290299Z",
"structure_string": "Li2 Mn2 Si2 O8\n1.0\n-4.316848 3.932867 0.090502\n4.316848 0.090502 3.932867\n4.316848 3.932867 0.090502\nLi Mn Si O\n2 2 2 8\ndirect\n0.991897 -0.000001 0.008104 Li\n0.258103 0.500000 0.241897 Li\n0.625000 0.249999 0.625001 Mn\n0.125000 0.750000 0.625000 Mn\n0.625000 0.250000 0.125000 Si\n0.625000 0.750000 0.625001 Si\n0.838297 0.211121 0.372825 O\n0.838149 0.736387 0.425465 O\n0.411852 0.236386 0.351761 O\n0.838149 0.263613 0.898240 O\n0.411703 0.288878 0.877176 O\n0.833947 0.711121 0.877176 O\n0.416053 0.788879 0.372825 O\n0.411851 0.763613 0.824536 O\n",
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{
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"structure_string": "Li4 Fe2 Si2 O8\n1.0\n3.670583 3.853442 0.000000\n-3.670583 3.853442 0.000000\n0.000000 0.000000 6.166559\nLi Fe Si O\n4 2 2 8\ndirect\n0.320746 0.679254 0.500000 Li\n0.187740 0.187740 0.750000 Li\n0.812259 0.812259 0.250000 Li\n0.679254 0.320746 0.000000 Li\n0.177066 0.177066 0.250000 Fe\n0.822934 0.822934 0.750000 Fe\n0.321807 0.678192 0.000000 Si\n0.678192 0.321807 0.500000 Si\n0.189622 0.798899 0.221716 O\n0.201101 0.810377 0.778284 O\n0.292448 0.369804 -0.001612 O\n0.630196 0.707551 0.001612 O\n0.369804 0.292448 0.501612 O\n0.707551 0.630196 0.498388 O\n0.810377 0.201101 0.721716 O\n0.798899 0.189622 0.278284 O\n",
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{
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"structure_string": "K2 Ta1 Nb1 O6\n1.0\n4.936762 -0.000000 2.850241\n1.645587 4.654424 2.850241\n-0.000000 -0.000000 5.700481\nK Ta Nb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.749999 0.750000 K\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Nb\n0.748946 0.251054 0.251054 O\n0.251055 0.748945 0.748946 O\n0.251055 0.748945 0.251054 O\n0.748946 0.251054 0.748946 O\n0.251054 0.251054 0.748946 O\n0.748946 0.748945 0.251054 O\n",
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{
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"created_at": "2022-09-04T14:36:46.186243Z",
"updated_at": "2022-09-04T14:36:46.186267Z",
"structure_string": "C4 S4 N4 F20\n1.0\n5.874457 -0.000000 0.000000\n-0.000000 7.751324 0.000000\n0.000000 0.000000 9.687529\nC S N F\n4 4 4 20\ndirect\n0.750000 0.552080 0.045733 C\n0.250000 0.447920 0.954267 C\n0.250000 0.052080 0.454267 C\n0.750000 0.947919 0.545733 C\n0.250000 0.582713 0.678995 S\n0.750000 0.417286 0.321005 S\n0.250000 0.917286 0.178995 S\n0.750000 0.082713 0.821005 S\n0.250000 0.502581 0.840262 N\n0.750000 0.497418 0.159739 N\n0.250000 -0.002581 0.340261 N\n0.750000 0.002581 0.659739 N\n0.521838 0.584139 0.678160 F\n0.250000 0.775214 0.738547 F\n0.978163 0.915860 0.178160 F\n0.021838 0.415860 0.321840 F\n0.978163 0.584139 0.678160 F\n0.250000 0.724785 0.238547 F\n0.478162 0.084140 0.821840 F\n0.021838 0.084140 0.821840 F\n0.250000 0.391332 0.617760 F\n0.750000 0.891331 0.882240 F\n0.750000 0.224785 0.261453 F\n0.250000 0.658171 0.525494 F\n0.250000 0.841828 0.025494 F\n0.750000 0.275214 0.761454 F\n0.750000 0.608668 0.382240 F\n0.250000 0.108668 0.117760 F\n0.521838 0.915860 0.178160 F\n0.750000 0.158172 0.974506 F\n0.750000 0.341828 0.474506 F\n0.478162 0.415860 0.321840 F\n",
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"formula_full": "C4 S4 N4 F20",
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{
"id": "jvasp-107851",
"created_at": "2022-09-04T14:36:46.198141Z",
"updated_at": "2022-09-04T14:36:46.198170Z",
"structure_string": "Rb2 Er1 Au1 Cl6\n1.0\n6.487659 -0.000000 3.745652\n2.162553 6.116623 3.745652\n-0.000000 -0.000000 7.491303\nRb Er Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 Au\n0.755421 0.244579 0.244579 Cl\n0.244579 0.244579 0.755420 Cl\n0.244579 0.755420 0.755420 Cl\n0.244579 0.755420 0.244579 Cl\n0.755421 0.244579 0.755420 Cl\n0.755421 0.755420 0.244579 Cl\n",
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"density_atomic": 0.033638986962829756,
"volume": 297.2741126553469,
"volume_molar": 17.902265507145966,
"formula_full": "Rb2 Er1 Au1 Cl6",
"formula_reduced": "Rb2ErAuCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
}
]
}