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{
"id": "jvasp-88749",
"created_at": "2022-09-04T14:35:50.612561Z",
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"structure_string": "Li2 Al2 Mo4 O16\n1.0\n6.231425 -0.018090 -2.356794\n-2.010816 6.781074 -0.054945\n0.015970 -0.053710 7.189055\nLi Al Mo O\n2 2 4 16\ndirect\n0.730039 0.553063 0.243474 Li\n0.269960 0.446937 0.756527 Li\n0.907736 0.099436 0.824004 Al\n0.092264 0.900563 0.175998 Al\n0.167181 0.423301 0.210601 Mo\n0.832819 0.576699 0.789401 Mo\n0.322732 0.966849 0.716472 Mo\n0.677268 0.033151 0.283530 Mo\n0.250603 0.425318 0.465641 O\n0.749397 0.574681 0.534361 O\n0.748271 0.040450 0.546356 O\n0.590794 0.484335 0.836585 O\n0.782308 0.275719 0.239427 O\n0.217691 0.724281 0.760574 O\n0.025063 0.624289 0.153752 O\n0.974937 0.375710 0.846250 O\n0.379329 0.946742 0.153060 O\n0.620671 0.053258 0.846942 O\n0.078163 0.153492 0.110806 O\n0.921837 0.846508 0.889196 O\n0.184806 0.131260 0.777606 O\n0.815194 0.868740 0.222396 O\n0.409206 0.515665 0.163417 O\n0.251729 0.959550 0.453646 O\n",
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{
"id": "jvasp-88747",
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"structure_string": "Tl4 Zn4 P4 O16\n1.0\n5.506686 0.000000 0.000000\n0.000000 8.804755 -0.108466\n0.000000 -0.016182 8.810385\nTl Zn P O\n4 4 4 16\ndirect\n0.994919 0.997621 0.813211 Tl\n0.001981 0.495134 0.680251 Tl\n0.501981 0.504866 0.319749 Tl\n0.494918 0.002379 0.186789 Tl\n0.006790 0.826088 0.403342 Zn\n0.506790 0.173912 0.596658 Zn\n0.974850 0.328534 0.074742 Zn\n0.474850 0.671465 0.925258 Zn\n0.005334 0.190731 0.400624 P\n0.505335 0.809268 0.599376 P\n0.976686 0.692730 0.069795 P\n0.476686 0.307270 0.930205 P\n0.494622 0.466120 0.007512 O\n0.994622 0.533880 -0.007513 O\n0.928312 0.676381 0.242104 O\n0.217242 0.780404 0.041783 O\n0.717242 0.219596 0.958217 O\n0.855219 0.200588 0.549767 O\n0.355219 0.799412 0.450233 O\n0.408899 0.686491 0.709201 O\n0.908900 0.313509 0.290799 O\n0.766108 0.782781 0.994018 O\n0.266108 0.217219 0.005982 O\n0.777174 0.775198 0.564657 O\n0.277174 0.224802 0.435343 O\n0.428312 0.323619 0.757896 O\n0.479868 0.967915 0.676766 O\n0.979868 0.032085 0.323234 O\n",
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"spacegroup": 4
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{
"id": "jvasp-88745",
"created_at": "2022-09-04T14:36:19.450959Z",
"updated_at": "2022-09-04T14:36:19.450978Z",
"structure_string": "Tb12 S12 N4\n1.0\n3.843405 0.000000 0.000000\n-0.000000 11.963740 0.000000\n0.000000 0.000000 12.878831\nTb S N\n12 12 4\ndirect\n0.749999 0.931738 0.369037 Tb\n0.749999 0.431738 0.130963 Tb\n0.250000 0.568262 0.869037 Tb\n0.749999 0.286361 0.360390 Tb\n0.250000 0.713639 0.639610 Tb\n0.749999 0.786361 0.139610 Tb\n0.250000 0.213639 0.860389 Tb\n0.749999 0.452615 0.643196 Tb\n0.250000 0.547385 0.356804 Tb\n0.749999 0.952615 0.856804 Tb\n0.250000 0.047385 0.143196 Tb\n0.250000 0.068262 0.630962 Tb\n0.749999 0.907108 0.600308 S\n0.250000 0.274942 0.191710 S\n0.749999 0.725058 0.808290 S\n0.749999 0.134005 0.991513 S\n0.250000 0.865995 0.008486 S\n0.749999 0.634005 0.508486 S\n0.250000 0.365995 0.491513 S\n0.250000 0.592892 0.100308 S\n0.250000 0.092892 0.399692 S\n0.749999 0.407108 0.899692 S\n0.749999 0.225058 0.691710 S\n0.250000 0.774942 0.308290 S\n0.250000 0.535841 0.701832 N\n0.749999 0.964159 0.201832 N\n0.250000 0.035841 0.798168 N\n0.749999 0.464159 0.298168 N\n",
"nsites": 28,
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"elements": [
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"S",
"N"
],
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"volume": 592.1879436036165,
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"formula_full": "Tb12 S12 N4",
"formula_reduced": "Tb3S3N",
"formula_anonymous": "AB3C3",
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{
"id": "jvasp-88744",
"created_at": "2022-09-04T14:36:15.284652Z",
"updated_at": "2022-09-04T14:36:15.284673Z",
"structure_string": "Li4 Cu8 O8\n1.0\n2.881536 -0.000000 0.000000\n0.000000 5.709600 0.000000\n0.000000 0.000000 12.542180\nLi Cu O\n4 8 8\ndirect\n0.750001 0.868611 0.429301 Li\n0.250000 0.131389 0.570699 Li\n0.750001 0.368611 0.070699 Li\n0.250000 0.631389 0.929301 Li\n0.250000 0.122075 0.257747 Cu\n0.750001 0.377925 0.757747 Cu\n0.250000 0.622075 0.242253 Cu\n0.750001 0.877844 0.097613 Cu\n0.250000 0.122156 0.902387 Cu\n0.250000 0.622156 0.597613 Cu\n0.750001 0.377844 0.402387 Cu\n0.750001 0.877925 0.742253 Cu\n0.750001 0.866512 0.592290 O\n0.750001 0.366512 0.907709 O\n0.250000 0.633488 0.092291 O\n0.750001 0.882034 0.890767 O\n0.250000 0.117966 0.109233 O\n0.750001 0.382034 0.609233 O\n0.250000 0.617966 0.390767 O\n0.250000 0.133488 0.407709 O\n",
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"volume": 206.3491873089454,
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"formula_full": "Li4 Cu8 O8",
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{
"id": "jvasp-88743",
"created_at": "2022-09-04T14:36:09.997028Z",
"updated_at": "2022-09-04T14:36:09.997038Z",
"structure_string": "Tb24 Al12 Si4\n1.0\n9.939638 -0.092635 -5.183811\n-6.262898 9.259772 -0.842390\n-0.062655 0.092635 11.210012\nTb Al Si\n24 12 4\ndirect\n0.740964 0.570276 0.438370 Tb\n0.836979 0.668489 0.168490 Tb\n0.500000 0.831510 0.668490 Tb\n0.868093 0.438370 0.697406 Tb\n0.868093 0.929723 0.670687 Tb\n0.131906 0.802593 0.061629 Tb\n0.740964 0.670687 0.802593 Tb\n0.259036 0.429724 0.561629 Tb\n0.163020 0.331510 0.831510 Tb\n0.740964 0.302593 0.170687 Tb\n0.868094 0.170687 0.429723 Tb\n0.131906 0.561630 0.302594 Tb\n0.131906 0.070277 0.329312 Tb\n0.868094 0.197406 0.938370 Tb\n0.259036 0.329312 0.197406 Tb\n0.500000 0.649013 0.149013 Tb\n0.500000 0.149013 0.649013 Tb\n0.740964 0.938370 0.070276 Tb\n0.500000 0.168490 0.331510 Tb\n0.500000 0.350987 0.850987 Tb\n0.259035 0.697406 0.829312 Tb\n0.259036 0.061630 0.929723 Tb\n0.131906 0.829312 0.570276 Tb\n0.500000 0.850987 0.350987 Tb\n0.260848 0.880424 0.380424 Al\n0.739151 0.119576 0.619576 Al\n0.500000 0.380424 0.119576 Al\n0.500000 0.617462 0.473764 Al\n0.500000 0.973764 0.117462 Al\n0.500000 0.026236 0.882537 Al\n0.143698 0.117463 0.617462 Al\n0.856301 0.882537 0.382537 Al\n0.143698 0.526236 0.026236 Al\n0.500000 0.382538 0.526236 Al\n0.856301 0.473764 0.973764 Al\n0.500000 0.619576 0.880424 Al\n-0.000000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n-0.000000 0.250000 0.250000 Si\n-0.000000 0.750000 0.750000 Si\n",
"nsites": 40,
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"elements": [
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],
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"density": 6.878829910591137,
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"volume": 1026.0229159576133,
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{
"id": "jvasp-88741",
"created_at": "2022-09-04T14:36:06.114163Z",
"updated_at": "2022-09-04T14:36:06.114184Z",
"structure_string": "Ba4 Sc8 Te16\n1.0\n4.297208 0.000000 0.000000\n-0.000000 13.399938 0.000000\n0.000000 0.000000 15.640352\nBa Sc Te\n4 8 16\ndirect\n0.750000 0.762676 0.327772 Ba\n0.750000 0.262676 0.172228 Ba\n0.250000 0.737324 0.827771 Ba\n0.250000 0.237324 0.672228 Ba\n0.250000 0.580401 0.096480 Sc\n0.750000 0.419599 0.903520 Sc\n0.250000 0.056009 0.890365 Sc\n0.750000 0.919599 0.596480 Sc\n0.750000 0.943991 0.109635 Sc\n0.250000 0.556009 0.609635 Sc\n0.750000 0.443991 0.390365 Sc\n0.250000 0.080401 0.403520 Sc\n0.250000 0.878141 0.473729 Te\n0.750000 0.121859 0.526271 Te\n0.250000 0.378141 0.026271 Te\n0.750000 0.621859 0.973729 Te\n0.250000 0.797014 0.148997 Te\n0.750000 0.202986 0.851003 Te\n0.250000 0.297014 0.351003 Te\n0.250000 0.588149 0.426350 Te\n0.750000 0.411851 0.573650 Te\n0.750000 0.911851 0.926349 Te\n0.250000 0.971645 0.715533 Te\n0.750000 0.028355 0.284467 Te\n0.250000 0.471645 0.784467 Te\n0.750000 0.528355 0.215533 Te\n0.750000 0.702986 0.648997 Te\n0.250000 0.088149 0.073650 Te\n",
"nsites": 28,
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],
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"density": 5.440228835299902,
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"volume": 900.6077658682589,
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"formula_full": "Ba4 Sc8 Te16",
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{
"id": "jvasp-88740",
"created_at": "2022-09-04T14:36:03.130209Z",
"updated_at": "2022-09-04T14:36:03.130235Z",
"structure_string": "Na12 Fe2 Se8\n1.0\n9.284241 0.000000 -0.000000\n-4.642121 8.040389 0.000000\n0.000000 0.000000 7.159764\nNa Fe Se\n12 2 8\ndirect\n0.147211 0.852789 0.541681 Na\n0.470833 0.529168 0.869715 Na\n0.529167 0.058334 0.369716 Na\n0.470833 0.941666 0.869715 Na\n0.058334 0.529168 0.869715 Na\n0.529167 0.470833 0.369716 Na\n0.941666 0.470833 0.369716 Na\n0.705578 0.852789 0.541681 Na\n0.147211 0.294422 0.541681 Na\n0.852789 0.705578 0.041682 Na\n0.294422 0.147211 0.041682 Na\n0.852789 0.147211 0.041682 Na\n0.333333 0.666667 0.252934 Fe\n0.666667 0.333333 0.752933 Fe\n0.625348 0.812674 0.144190 Se\n0.333333 0.666667 0.598503 Se\n0.666667 0.333333 0.098503 Se\n0.187326 0.812674 0.144190 Se\n0.374652 0.187326 0.644190 Se\n0.812674 0.625348 0.644190 Se\n0.187326 0.374652 0.144190 Se\n0.812674 0.187326 0.644190 Se\n",
"nsites": 22,
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"formula_full": "Na12 Fe2 Se8",
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{
"id": "jvasp-88739",
"created_at": "2022-09-04T14:35:59.559993Z",
"updated_at": "2022-09-04T14:35:59.560020Z",
"structure_string": "K2 La2 Si2 S8\n1.0\n6.297995 0.000000 -1.973285\n0.000000 6.583366 0.000000\n-0.026370 0.000000 8.620182\nK La Si S\n2 2 2 8\ndirect\n0.720928 0.250000 0.932350 K\n0.279073 0.750000 0.067651 K\n0.766869 0.250000 0.446376 La\n0.233132 0.750000 0.553624 La\n0.210397 0.250000 0.308830 Si\n0.789604 0.750000 0.691170 Si\n0.001035 0.496671 0.731465 S\n-0.001035 0.996671 0.268535 S\n-0.001035 0.503330 0.268535 S\n0.001035 0.003329 0.731465 S\n0.405810 0.250000 0.154819 S\n0.594191 0.750000 0.845181 S\n0.391481 0.250000 0.562687 S\n0.608519 0.750000 0.437314 S\n",
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"spacegroup": 11
},
{
"id": "jvasp-88736",
"created_at": "2022-09-04T14:35:55.571582Z",
"updated_at": "2022-09-04T14:35:55.571608Z",
"structure_string": "Ca4 Mg4 Si8 O24\n1.0\n9.772219 0.000000 -0.516764\n0.000000 8.296041 0.000000\n0.309195 0.000000 5.371853\nCa Mg Si O\n4 4 8 24\ndirect\n0.730051 0.445647 0.600516 Ca\n0.269950 0.945647 0.899484 Ca\n0.269950 0.554353 0.399484 Ca\n0.730051 0.054353 0.100516 Ca\n0.233840 0.333521 0.879080 Mg\n0.766161 0.833521 0.620920 Mg\n0.766160 0.666479 0.120920 Mg\n0.233840 0.166479 0.379080 Mg\n0.036805 0.847696 0.271090 Si\n0.963196 0.347696 0.228911 Si\n0.036805 0.652304 0.771089 Si\n0.963196 0.152304 0.728911 Si\n0.499742 0.669944 0.964188 Si\n0.499741 0.830056 0.464188 Si\n0.500259 0.330056 0.035812 Si\n0.500259 0.169944 0.535812 Si\n0.370452 0.310276 0.560996 O\n0.902159 0.271092 0.961225 O\n0.097842 0.771092 0.538775 O\n0.128574 0.352986 0.216545 O\n0.871426 0.852986 0.283456 O\n0.871426 0.647014 0.783455 O\n0.128575 0.147014 0.716545 O\n0.370452 0.189724 0.060996 O\n0.629549 0.689724 0.439005 O\n0.629549 0.810276 0.939004 O\n0.385876 0.490782 0.029005 O\n0.117975 0.010872 0.214943 O\n0.614124 0.509217 0.970995 O\n0.385876 0.009217 0.529005 O\n0.587494 0.273598 0.298382 O\n0.412507 0.773598 0.201619 O\n0.412507 0.726402 0.701619 O\n0.587494 0.226402 0.798381 O\n0.902158 0.228908 0.461225 O\n0.882026 0.510872 0.285058 O\n0.882026 0.989128 0.785057 O\n0.117975 0.489128 0.714942 O\n0.614124 0.990782 0.470995 O\n0.097842 0.728908 0.038775 O\n",
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"formula_full": "Ca4 Mg4 Si8 O24",
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{
"id": "jvasp-88734",
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