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{
"id": "jvasp-97314",
"created_at": "2022-09-04T14:35:46.291505Z",
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"structure_string": "Li2 Sc2 P4 O14\n1.0\n4.932943 -0.045526 0.000000\n-2.424768 6.673342 0.000000\n0.000000 0.000000 8.373817\nLi Sc P O\n2 2 4 14\ndirect\n0.813368 0.334109 0.358166 Li\n0.186630 0.665891 0.858167 Li\n0.779280 0.265577 0.000628 Sc\n0.220719 0.734423 0.500628 Sc\n0.593497 0.469178 0.679260 P\n0.193074 0.074637 0.786210 P\n0.806925 0.925362 0.286210 P\n0.406501 0.530821 0.179260 P\n0.388037 0.236136 0.656509 O\n0.925528 0.125550 0.821443 O\n0.373508 0.082012 0.936077 O\n0.242262 0.514330 0.337249 O\n0.626490 0.917987 0.436077 O\n0.757737 0.485670 0.837249 O\n0.074471 0.874449 0.321443 O\n0.128351 0.872685 0.701712 O\n0.871647 0.127314 0.201712 O\n0.397650 0.594839 0.680935 O\n0.203916 0.491286 0.034813 O\n0.796083 0.508713 0.534813 O\n0.611962 0.763863 0.156509 O\n0.602349 0.405160 0.180935 O\n",
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{
"id": "jvasp-97317",
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"updated_at": "2022-09-04T14:35:50.845654Z",
"structure_string": "Th14 Rh6\n1.0\n10.030290 -0.000000 -0.000000\n-5.015145 8.686486 0.000000\n0.000000 -0.000000 6.301114\nTh Rh\n14 6\ndirect\n0.085869 0.542935 0.290849 Th\n0.127402 0.872598 0.997011 Th\n0.254805 0.127402 0.497012 Th\n0.872597 0.745196 0.497012 Th\n0.127402 0.254805 0.997011 Th\n0.457065 0.542935 0.290849 Th\n0.914131 0.457066 0.790849 Th\n0.542935 0.085869 0.790849 Th\n0.457065 0.914131 0.290849 Th\n0.333333 0.666667 0.821492 Th\n0.542935 0.457066 0.790849 Th\n0.872598 0.127402 0.497012 Th\n0.745195 0.872598 0.997011 Th\n0.666667 0.333333 0.321493 Th\n0.813700 0.186300 0.052308 Rh\n0.627400 0.813700 0.552307 Rh\n0.186300 0.372600 0.552307 Rh\n0.813700 0.627400 0.052308 Rh\n0.372600 0.186300 0.052308 Rh\n0.186300 0.813700 0.552307 Rh\n",
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{
"id": "jvasp-97318",
"created_at": "2022-09-04T14:35:52.195220Z",
"updated_at": "2022-09-04T14:35:52.195233Z",
"structure_string": "La4 Mg2 Cu4\n1.0\n3.898962 0.000000 -0.000000\n-0.000000 7.907694 -0.000000\n0.000000 -0.000000 7.907694\nLa Mg Cu\n4 2 4\ndirect\n0.500000 0.826386 0.326387 La\n0.500000 0.673613 0.826386 La\n0.500000 0.326387 0.173613 La\n0.500000 0.173613 0.673613 La\n0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.620472 0.120472 Cu\n0.000000 0.879528 0.620472 Cu\n0.000000 0.379528 0.879528 Cu\n0.000000 0.120472 0.379528 Cu\n",
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{
"id": "jvasp-9732",
"created_at": "2022-09-04T14:36:53.227523Z",
"updated_at": "2022-09-04T14:36:53.227555Z",
"structure_string": "Cd2 S2 O8\n1.0\n4.731144 0.000000 0.000000\n0.000000 4.770335 0.000000\n0.000000 0.000000 6.599526\nCd S O\n2 2 8\ndirect\n0.859819 0.751451 0.500000 Cd\n0.140180 0.251450 0.000000 Cd\n0.337264 0.231104 0.500000 S\n0.662735 0.731105 0.000000 S\n0.802341 0.599790 0.820651 O\n0.197658 0.099789 0.679350 O\n0.197658 0.099789 0.320651 O\n0.802341 0.599790 0.179350 O\n0.355862 0.673695 0.000000 O\n0.644137 0.173694 0.500000 O\n0.698980 0.039774 0.000000 O\n0.301019 0.539775 0.500000 O\n",
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{
"id": "jvasp-97322",
"created_at": "2022-09-04T14:35:53.749130Z",
"updated_at": "2022-09-04T14:35:53.749156Z",
"structure_string": "Sc8 Te12\n1.0\n7.034157 0.005376 -1.310501\n-2.665161 6.509709 -1.310501\n-0.002092 -0.003120 13.037985\nSc Te\n8 12\ndirect\n0.207251 0.957250 0.914500 Sc\n0.042750 0.792750 0.585500 Sc\n0.792750 0.042750 0.085500 Sc\n0.957251 0.207251 0.414500 Sc\n0.875812 0.625812 0.251622 Sc\n0.374189 0.124189 0.248378 Sc\n0.124189 0.374189 0.748378 Sc\n0.625812 0.875812 0.751622 Sc\n0.293281 0.541602 0.583024 Te\n0.958578 0.210257 0.916976 Te\n0.541602 0.293281 0.083024 Te\n0.210257 0.958577 0.416976 Te\n0.706720 0.458399 0.416976 Te\n0.870721 0.620720 0.750000 Te\n0.129280 0.379280 0.250000 Te\n0.620720 0.870720 0.250000 Te\n0.789744 0.041423 0.583024 Te\n0.379281 0.129281 0.750000 Te\n0.041423 0.789744 0.083024 Te\n0.458400 0.706720 0.916976 Te\n",
"nsites": 20,
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{
"id": "jvasp-97323",
"created_at": "2022-09-04T14:35:54.970548Z",
"updated_at": "2022-09-04T14:35:54.970584Z",
"structure_string": "La3 Sn3 Pd3\n1.0\n7.731281 -0.000000 -0.000000\n-3.865640 6.695486 0.000000\n0.000000 -0.000000 4.212202\nLa Sn Pd\n3 3 3\ndirect\n0.000000 0.586466 0.000000 La\n0.413535 0.413535 0.000000 La\n0.586465 0.000000 0.000000 La\n0.751010 0.751010 0.500000 Sn\n0.000000 0.248991 0.500000 Sn\n0.248991 0.000000 0.500000 Sn\n0.666667 0.333334 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.333334 0.666667 0.500000 Pd\n",
"nsites": 9,
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],
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"density_atomic": 0.041276204435675944,
"volume": 218.04330420025488,
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"formula_full": "La3 Sn3 Pd3",
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{
"id": "jvasp-97325",
"created_at": "2022-09-04T14:35:58.387474Z",
"updated_at": "2022-09-04T14:35:58.387483Z",
"structure_string": "Na4 Zn2 Ge2\n1.0\n5.488171 -0.000000 0.000000\n0.000000 5.739157 -1.229091\n-0.000000 0.009460 5.869284\nNa Zn Ge\n4 2 2\ndirect\n0.750000 0.032752 0.680335 Na\n0.250000 0.967249 0.319665 Na\n0.250000 0.319665 0.967248 Na\n0.750000 0.680336 0.032752 Na\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.500000 Zn\n0.750000 0.225424 0.225424 Ge\n0.250000 0.774577 0.774576 Ge\n",
"nsites": 8,
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{
"id": "jvasp-97326",
"created_at": "2022-09-04T14:36:00.679864Z",
"updated_at": "2022-09-04T14:36:00.679891Z",
"structure_string": "Zr5 Re24\n1.0\n8.005029 0.000000 -2.830205\n-4.002515 6.932559 -2.830205\n-0.000000 -0.000000 8.490616\nZr Re\n5 24\ndirect\n0.000000 0.000000 0.000000 Zr\n0.629113 0.629113 0.629113 Zr\n0.370887 -0.000000 -0.000000 Zr\n0.000000 0.370887 -0.000000 Zr\n0.000000 0.000000 0.370887 Zr\n0.182866 0.376829 0.376829 Re\n0.000000 0.623171 0.806037 Re\n0.623171 -0.000000 0.806037 Re\n0.806037 -0.000000 0.623171 Re\n0.193964 0.817134 0.193963 Re\n0.817134 0.193963 0.193963 Re\n0.000001 0.806037 0.623171 Re\n0.806037 0.623171 -0.000001 Re\n0.623172 0.806037 -0.000001 Re\n0.376829 0.376829 0.182866 Re\n0.677629 0.677628 0.280990 Re\n0.719010 0.396638 0.396638 Re\n0.376829 0.182866 0.376829 Re\n0.000000 0.603362 0.322372 Re\n0.603362 -0.000000 0.322372 Re\n0.322372 -0.000000 0.603362 Re\n0.677629 0.280990 0.677628 Re\n0.280991 0.677628 0.677628 Re\n0.000000 0.322372 0.603362 Re\n0.322372 0.603362 -0.000000 Re\n0.603362 0.322372 -0.000000 Re\n0.396638 0.396638 0.719010 Re\n0.396639 0.719010 0.396638 Re\n0.193963 0.193963 0.817134 Re\n",
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{
"id": "jvasp-97328",
"created_at": "2022-09-04T14:36:02.397288Z",
"updated_at": "2022-09-04T14:36:02.397313Z",
"structure_string": "K8 Si8 Sb8 O40\n1.0\n6.522980 0.000000 0.000000\n0.000000 10.746569 0.000000\n0.000000 0.000000 13.123108\nK Si Sb O\n8 8 8 40\ndirect\n0.804066 0.062139 0.607414 K\n0.304066 0.562139 0.892587 K\n0.695934 0.062139 0.107414 K\n0.774269 0.307917 0.382074 K\n0.274269 0.807917 0.117927 K\n0.725730 0.307917 0.882074 K\n0.225731 0.807917 0.617927 K\n0.195934 0.562139 0.392587 K\n0.004086 0.001341 0.318641 Si\n0.824815 0.750722 0.000510 Si\n0.324816 0.250722 0.499491 Si\n0.675184 0.750722 0.500510 Si\n0.175184 0.250722 -0.000510 Si\n0.504086 0.501341 0.181359 Si\n0.495914 0.001341 0.818641 Si\n0.995914 0.501341 0.681359 Si\n0.500811 0.001332 0.381830 Sb\n0.753739 0.749599 0.252895 Sb\n0.246261 0.249599 0.747105 Sb\n0.746261 0.749599 0.752895 Sb\n0.253739 0.249599 0.247105 Sb\n0.000811 0.501332 0.118170 Sb\n-0.000811 0.001332 0.881830 Sb\n0.499189 0.501332 0.618170 Sb\n0.198710 0.973516 0.393982 O\n0.325558 0.232300 0.098364 O\n0.825558 0.732300 0.401636 O\n0.174442 0.232300 0.598364 O\n0.681318 0.766519 0.102427 O\n0.318682 0.266519 0.897573 O\n0.818682 0.766519 0.602427 O\n0.181318 0.266519 0.397573 O\n0.530429 0.874821 0.272481 O\n0.533536 0.877422 0.492487 O\n0.469571 0.374821 0.727519 O\n0.969571 0.874821 0.772481 O\n0.030429 0.374821 0.227519 O\n0.482446 0.131897 0.274321 O\n0.517554 0.631897 0.725679 O\n0.017554 0.131897 0.774321 O\n0.982446 0.631897 0.225679 O\n0.957907 0.886203 0.239292 O\n0.042093 0.386203 0.760708 O\n0.542093 0.886203 0.739292 O\n0.457907 0.386203 0.260708 O\n0.042805 0.117228 0.238478 O\n0.957195 0.617228 0.761522 O\n0.033536 0.377422 0.007513 O\n0.457195 0.117228 0.738478 O\n0.542805 0.617228 0.261522 O\n0.801290 0.473516 0.606018 O\n0.301290 0.973516 0.893982 O\n0.698710 0.473516 0.106018 O\n0.806919 0.033186 0.391804 O\n0.193081 0.533186 0.608197 O\n0.693081 0.033186 0.891804 O\n0.306919 0.533186 0.108196 O\n0.487678 0.134858 0.488235 O\n0.512322 0.634858 0.511765 O\n0.012322 0.134858 0.988235 O\n0.987678 0.634858 0.011765 O\n0.466464 0.377422 0.507513 O\n0.674442 0.732300 0.901636 O\n0.966464 0.877422 0.992487 O\n",
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{
"id": "jvasp-97332",
"created_at": "2022-09-04T14:36:05.007558Z",
"updated_at": "2022-09-04T14:36:05.007584Z",
"structure_string": "Si12 O24\n1.0\n4.984739 -0.000000 0.000000\n0.000000 10.857892 -2.502827\n-0.000000 0.030723 11.142577\nSi O\n12 24\ndirect\n0.376485 0.380376 0.619624 Si\n0.514538 0.993758 0.416446 Si\n0.014538 0.006241 0.583554 Si\n0.014538 0.416446 0.993758 Si\n0.907512 0.755599 0.659518 Si\n0.514538 0.583554 0.006241 Si\n0.907512 0.340481 0.244401 Si\n0.407512 0.659518 0.755599 Si\n0.375194 0.723214 0.276786 Si\n0.875194 0.276786 0.723214 Si\n0.407512 0.244401 0.340482 Si\n0.876486 0.619624 0.380376 Si\n0.098343 0.706215 0.757000 O\n0.432176 0.681281 0.130740 O\n0.932176 0.318718 0.869260 O\n0.598344 0.757000 0.706215 O\n0.098343 0.243000 0.293784 O\n0.598344 0.293784 0.243000 O\n0.495263 0.106406 0.347038 O\n0.820493 0.537179 0.018726 O\n0.995263 0.893593 0.652962 O\n0.495263 0.652962 0.893593 O\n0.995263 0.347038 0.106406 O\n0.941568 0.662068 0.525914 O\n0.441568 0.337931 0.474086 O\n0.941568 0.474086 0.337932 O\n0.320493 0.018726 0.537179 O\n0.441568 0.525914 0.662068 O\n0.562795 0.303557 0.696443 O\n0.432176 0.869260 0.318718 O\n0.932176 0.130740 0.681282 O\n0.062942 0.353739 0.646261 O\n0.562942 0.646261 0.353739 O\n0.320493 0.462821 0.981274 O\n0.062795 0.696442 0.303557 O\n0.820493 0.981273 0.462821 O\n",
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{
"id": "jvasp-97333",
"created_at": "2022-09-04T14:36:07.104924Z",
"updated_at": "2022-09-04T14:36:07.104948Z",
"structure_string": "K4 Ba4 P4 S16\n1.0\n6.695719 -0.000000 0.000000\n0.000000 9.907851 0.000000\n0.000000 0.000000 11.697611\nK Ba P S\n4 4 4 16\ndirect\n0.250000 0.333820 0.108642 K\n0.750000 0.666180 0.891358 K\n0.750000 0.833820 0.391358 K\n0.250000 0.166180 0.608642 K\n0.250000 0.887723 0.144696 Ba\n0.750000 0.387723 0.355304 Ba\n0.250000 0.612276 0.644696 Ba\n0.750000 0.112277 0.855304 Ba\n0.750000 0.103033 0.182133 P\n0.250000 0.603033 0.317867 P\n0.750000 0.396967 0.682133 P\n0.250000 0.896967 0.817867 P\n0.250000 0.427423 0.414805 S\n0.498792 0.607990 0.215301 S\n0.998792 0.392010 0.784699 S\n0.501208 0.107990 0.284699 S\n0.501208 0.392010 0.784699 S\n0.250000 0.072577 0.914805 S\n0.001208 0.607990 0.215301 S\n0.998792 0.107990 0.284699 S\n0.250000 0.722932 0.915580 S\n0.750000 0.277068 0.084420 S\n0.001208 0.892010 0.715301 S\n0.250000 0.777068 0.415580 S\n0.750000 0.572577 0.585195 S\n0.750000 0.927423 0.085195 S\n0.498792 0.892010 0.715301 S\n0.750000 0.222932 0.584420 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"Ba",
"P",
"S"
],
"chemical_system": "Ba-K-P-S",
"density": 2.8729866263213655,
"density_atomic": 0.03608146563282322,
"volume": 776.0216917166599,
"volume_molar": 16.69039950118233,
"formula_full": "K4 Ba4 P4 S16",
"formula_reduced": "KBaPS4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.343819924285714,
"spacegroup": 62
}
]
}