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{
"id": "jvasp-48152",
"created_at": "2022-09-04T14:37:05.168331Z",
"updated_at": "2022-09-04T14:37:05.168358Z",
"structure_string": "Li4 Co2 Si4 O12\n1.0\n-5.113383 -0.022051 -0.003198\n-0.028089 -5.113398 -0.001269\n2.564758 2.565244 9.559623\nLi Co Si O\n4 2 4 12\ndirect\n0.361868 0.930747 0.831648 Li\n0.780037 0.848896 0.667927 Li\n0.150254 0.219105 0.331657 Li\n0.068388 0.637253 0.167934 Li\n0.210909 0.788239 0.499787 Co\n0.960882 0.038245 -0.000212 Co\n0.022210 0.446877 0.836898 Si\n0.435111 0.359772 0.662693 Si\n0.639386 0.564018 0.336890 Si\n0.552269 0.976919 0.162682 Si\n0.730320 0.250565 0.277289 O\n0.702812 0.723061 0.222279 O\n0.317765 0.561675 0.332353 O\n0.838553 0.696568 0.490105 O\n0.302520 0.160603 0.509484 O\n0.042835 0.400920 0.990110 O\n0.276102 0.296361 0.777323 O\n0.748577 0.268822 0.722272 O\n0.020004 0.763956 0.832353 O\n0.235189 0.979120 0.167226 O\n0.437456 0.681392 0.667227 O\n0.598208 0.956254 0.009464 O\n",
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{
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"structure_string": "Ba1 Bi1 Br1 O2\n1.0\n3.908774 -0.048238 -6.295776\n-0.358782 3.892572 -6.295776\n0.044544 0.048238 7.410353\nBa Bi Br O\n1 1 1 2\ndirect\n0.857764 0.857764 -0.000002 Ba\n0.168485 0.168485 -0.000000 Bi\n0.494895 0.494895 -0.000001 Br\n0.739427 0.239428 0.499998 O\n0.239427 0.739428 0.499999 O\n",
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{
"id": "jvasp-43167",
"created_at": "2022-09-04T14:36:59.439058Z",
"updated_at": "2022-09-04T14:36:59.439076Z",
"structure_string": "Li2 Ti1 Co3 O8\n1.0\n-2.874520 1.659605 4.694072\n-0.000000 3.319210 -4.694072\n-2.830304 -1.634078 -4.676021\nLi Ti Co O\n2 1 3 8\ndirect\n0.878307 0.121691 0.634921 Li\n0.121692 0.878307 0.365078 Li\n0.499999 0.499999 0.500000 Ti\n0.500000 0.500000 0.000000 Co\n0.500000 -0.000000 0.000000 Co\n0.000000 0.500000 -0.000000 Co\n0.742742 0.714842 0.770641 O\n0.742742 0.257256 0.770641 O\n0.264353 0.735645 0.793062 O\n0.285156 0.257256 0.770641 O\n0.714843 0.742742 0.229359 O\n0.735646 0.264353 0.206938 O\n0.257257 0.742743 0.229359 O\n0.257256 0.285156 0.229359 O\n",
"nsites": 14,
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"elements": [
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"chemical_system": "Co-Li-O-Ti",
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"density_atomic": 0.10541351487392467,
"volume": 132.81029492986835,
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"formula_full": "Li2 Ti1 Co3 O8",
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{
"id": "jvasp-100565",
"created_at": "2022-09-04T14:36:59.413795Z",
"updated_at": "2022-09-04T14:36:59.413816Z",
"structure_string": "Ba1 La1 Fe2 O6\n1.0\n4.778845 0.000000 2.759067\n1.592948 4.505538 2.759067\n0.000000 0.000000 5.518135\nBa La Fe O\n1 1 2 6\ndirect\n0.500001 0.500000 0.500001 Ba\n0.000000 0.000000 0.000000 La\n0.750001 0.750000 0.750001 Fe\n0.250000 0.250000 0.250000 Fe\n-0.000000 -0.000000 0.500000 O\n0.500001 0.500000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500001 -0.000000 0.500000 O\n0.500001 -0.000000 0.000000 O\n0.000000 0.500000 0.500001 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.763316823486293,
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"volume": 118.81244213038534,
"volume_molar": 7.155052505485347,
"formula_full": "Ba1 La1 Fe2 O6",
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},
{
"id": "jvasp-102411",
"created_at": "2022-09-04T14:36:45.378037Z",
"updated_at": "2022-09-04T14:36:45.378055Z",
"structure_string": "Na2 In1 Hg1 Br6\n1.0\n6.843647 -0.000000 3.951181\n2.281216 6.452252 3.951181\n-0.000000 -0.000000 7.902363\nNa In Hg Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 In\n0.500001 0.500000 0.499999 Hg\n0.755818 0.244183 0.244182 Br\n0.244183 0.244183 0.755817 Br\n0.244184 0.755817 0.755816 Br\n0.244184 0.755817 0.244182 Br\n0.755818 0.244183 0.755816 Br\n0.755818 0.755817 0.244182 Br\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.001214775319782,
"density_atomic": 0.028657882880106372,
"volume": 348.94412967755426,
"volume_molar": 21.013906662939256,
"formula_full": "Na2 In1 Hg1 Br6",
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"formula_anonymous": "ABC2D6",
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{
"id": "jvasp-107108",
"created_at": "2022-09-04T14:36:59.421142Z",
"updated_at": "2022-09-04T14:36:59.421166Z",
"structure_string": "K2 Li1 Ce1 I6\n1.0\n7.334394 -0.000000 4.234514\n2.444798 6.914933 4.234514\n-0.000000 -0.000000 8.469028\nK Li Ce I\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 Li\n0.000000 0.000000 0.000000 Ce\n0.741851 0.258149 0.258149 I\n0.258149 0.258149 0.741851 I\n0.258149 0.741851 0.741851 I\n0.258149 0.741851 0.258149 I\n0.741851 0.258149 0.741851 I\n0.741851 0.741851 0.258148 I\n",
"nsites": 10,
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"elements": [
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"Li",
"Ce",
"I"
],
"chemical_system": "Ce-I-K-Li",
"density": 3.8145193817876515,
"density_atomic": 0.023281674786666894,
"volume": 429.5223643329503,
"volume_molar": 25.8664413758103,
"formula_full": "K2 Li1 Ce1 I6",
"formula_reduced": "K2LiCeI6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-106206",
"created_at": "2022-09-04T14:36:52.666287Z",
"updated_at": "2022-09-04T14:36:52.666310Z",
"structure_string": "K2 In1 Ag1 I6\n1.0\n7.209311 -0.000000 4.162298\n2.403104 6.797004 4.162298\n-0.000000 -0.000000 8.324596\nK In Ag I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500001 Ag\n0.749864 0.250135 0.250136 I\n0.250135 0.250135 0.749865 I\n0.250135 0.749864 0.749866 I\n0.250135 0.749864 0.250136 I\n0.749864 0.250135 0.749865 I\n0.749864 0.749864 0.250136 I\n",
"nsites": 10,
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],
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"density_atomic": 0.02451464156494647,
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"formula_anonymous": "ABC2D6",
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{
"id": "jvasp-106473",
"created_at": "2022-09-04T14:36:52.663398Z",
"updated_at": "2022-09-04T14:36:52.663423Z",
"structure_string": "K2 Li2 Sn2 O4\n1.0\n5.656887 -0.019755 3.912280\n4.672638 3.188608 3.912280\n-0.211811 -0.064979 9.726802\nK Li Sn O\n2 2 2 4\ndirect\n0.487193 0.487191 0.716108 K\n0.512809 0.512807 0.283892 K\n0.239200 0.239199 0.423181 Li\n0.760802 0.760800 0.576818 Li\n0.188660 0.188659 0.850592 Sn\n0.811342 0.811340 0.149408 Sn\n0.833316 0.833314 0.342371 O\n0.186144 0.186143 0.269178 O\n0.813858 0.813855 0.730822 O\n0.166686 0.166685 0.657628 O\n",
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"elements": [
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],
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"density": 3.6451779856652884,
"density_atomic": 0.05578649789379337,
"volume": 179.25484440765672,
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"formula_full": "K2 Li2 Sn2 O4",
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"formula_anonymous": "ABCD2",
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"spacegroup": 12
},
{
"id": "jvasp-107133",
"created_at": "2022-09-04T14:36:52.661443Z",
"updated_at": "2022-09-04T14:36:52.661463Z",
"structure_string": "Rb2 Pr1 Ag1 F6\n1.0\n5.738866 -0.000000 3.313336\n1.912955 5.410655 3.313336\n-0.000000 -0.000000 6.626672\nRb Pr Ag F\n2 1 1 6\ndirect\n0.750001 0.750001 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Pr\n0.500001 0.500000 0.500000 Ag\n0.756531 0.756531 0.243470 F\n0.756531 0.243470 0.243470 F\n0.243470 0.243470 0.756530 F\n0.756531 0.243470 0.756530 F\n0.243470 0.756531 0.243470 F\n0.243470 0.756531 0.756530 F\n",
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{
"id": "jvasp-103938",
"created_at": "2022-09-04T14:36:44.728857Z",
"updated_at": "2022-09-04T14:36:44.728871Z",
"structure_string": "Mg2 H4 C6 O8\n1.0\n4.144319 0.068919 1.199124\n0.255448 5.856466 0.356202\n0.198852 0.075296 7.628614\nMg H C O\n2 4 6 8\ndirect\n-0.008317 0.827526 0.441237 Mg\n-0.015584 0.797724 0.013001 Mg\n0.195552 0.298055 0.427522 H\n0.237109 0.269913 0.710067 H\n0.585713 0.393610 0.416651 H\n0.230082 0.314985 0.936906 H\n0.389907 0.309338 0.795158 C\n0.444080 0.317789 0.338621 C\n0.654293 0.119869 0.776802 C\n0.509046 0.546987 0.724818 C\n0.443242 0.496068 0.185311 C\n0.616088 0.086621 0.297284 C\n0.174507 0.620706 0.208665 O\n0.695013 0.529591 0.053570 O\n0.785038 0.564259 0.603348 O\n0.466185 0.907200 0.370931 O\n0.684878 0.021226 0.924829 O\n0.921800 0.063131 0.211402 O\n0.829199 0.071806 0.616062 O\n0.314453 0.717429 0.781979 O\n",
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{
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"created_at": "2022-09-04T14:36:52.633671Z",
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"structure_string": "Mg2 H12 C10 O8\n1.0\n5.223604 -0.027812 -0.473199\n-0.852255 6.163752 -0.015809\n0.142907 0.131275 8.399145\nMg H C O\n2 12 10 8\ndirect\n0.215720 0.250278 0.744693 Mg\n0.808943 0.802595 0.770821 Mg\n0.957303 0.745790 0.197960 H\n0.461739 0.239748 0.237600 H\n0.175739 -0.028560 0.272810 H\n0.685094 0.469502 0.297398 H\n0.994649 0.216011 0.413226 H\n0.447449 0.722756 0.422124 H\n0.762845 0.995112 0.362175 H\n0.317082 0.593275 0.078680 H\n0.797413 0.105909 0.077366 H\n0.541145 0.808190 0.154967 H\n0.015845 0.340039 0.129844 H\n0.246942 0.497065 0.345916 H\n0.668366 0.298313 0.261810 C\n0.338076 0.766959 0.108953 C\n0.809534 0.277952 0.110089 C\n0.159483 0.799698 0.239942 C\n0.244104 0.665716 0.383399 C\n0.103084 0.647474 0.535344 C\n0.317064 0.875332 0.947936 C\n0.695145 0.392556 0.967876 C\n0.675451 0.165923 0.557160 C\n0.784869 0.167847 0.395624 C\n0.834323 0.136635 0.678340 O\n0.438767 0.175830 0.568616 O\n0.897722 0.733442 0.547693 O\n0.844967 0.530744 0.893773 O\n0.501535 0.873568 0.861469 O\n0.454324 0.344111 0.931925 O\n0.117148 0.963852 0.897725 O\n0.204005 0.543270 0.648279 O\n",
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{
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"created_at": "2022-09-04T14:36:45.462221Z",
"updated_at": "2022-09-04T14:36:45.462235Z",
"structure_string": "Ba1 Ag2 Ge1 S4\n1.0\n5.768199 -0.017305 -2.590130\n-3.347802 5.240943 -1.142775\n-0.011053 0.017305 6.323035\nBa Ag Ge S\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.250000 0.750001 Ag\n0.500000 0.750000 0.250001 Ag\n0.000000 0.499999 0.500001 Ge\n0.619157 0.152433 0.152433 S\n0.000000 0.847566 0.466725 S\n0.000000 0.466723 0.847568 S\n0.380844 0.533275 0.533277 S\n",
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}
]
}