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{
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{
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"structure_string": "Li4 Ga4 Cl16\n1.0\n0.000000 6.997683 0.023991\n6.326043 0.000000 0.000000\n0.000000 -0.634545 -12.764152\nLi Ga Cl\n4 4 16\ndirect\n0.852963 0.512588 0.132695 Li\n0.147037 0.012588 0.367305 Li\n0.147037 0.487412 0.867305 Li\n0.852963 0.987412 0.632695 Li\n0.301197 0.179690 0.600457 Ga\n0.698803 0.679690 0.899543 Ga\n0.698803 0.820309 0.399543 Ga\n0.301197 0.320310 0.100457 Ga\n0.428685 0.813423 0.306204 Cl\n0.571315 0.313423 0.193796 Cl\n0.065990 0.325136 0.687173 Cl\n0.934011 0.825136 0.812827 Cl\n0.934010 0.674863 0.312827 Cl\n0.065989 0.174863 0.187173 Cl\n0.187381 0.856337 0.566592 Cl\n0.312058 0.324692 0.444936 Cl\n0.812620 0.143662 0.433408 Cl\n0.187380 0.643662 0.066592 Cl\n0.428685 0.686576 0.806204 Cl\n0.687942 0.824692 0.055064 Cl\n0.687942 0.675307 0.555064 Cl\n0.312059 0.175308 0.944936 Cl\n0.812620 0.356338 0.933408 Cl\n0.571316 0.186577 0.693796 Cl\n",
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{
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{
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"structure_string": "Li4 V4 O4 F12\n1.0\n4.440173 -0.025613 -0.000049\n-0.166395 11.446259 -0.000070\n0.000068 0.000031 4.780455\nLi V O F\n4 4 4 12\ndirect\n0.010869 0.055372 0.253292 Li\n0.989128 0.944628 0.746709 Li\n0.510870 0.555373 0.246707 Li\n0.489130 0.444628 0.753289 Li\n0.030352 0.684843 0.724265 V\n0.969648 0.315156 0.275735 V\n0.469645 0.815156 0.224266 V\n0.530352 0.184843 0.775736 V\n0.740743 0.298325 0.565503 O\n0.759256 0.201675 0.065503 O\n0.240743 0.798325 0.934495 O\n0.259254 0.701675 0.434495 O\n0.747090 0.931536 0.092202 F\n0.237905 0.193529 0.428113 F\n0.252908 0.068464 0.907798 F\n0.259432 0.933128 0.413002 F\n0.240565 0.566871 0.913001 F\n0.247091 0.431536 0.407797 F\n0.262097 0.306471 0.928112 F\n0.737903 0.693529 0.071888 F\n0.759433 0.433129 0.086995 F\n0.752907 0.568464 0.592199 F\n0.740566 0.066871 0.586997 F\n0.762094 0.806472 0.571887 F\n",
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{
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"structure_string": "As8 O16\n1.0\n5.342771 -0.000000 0.000000\n-0.000000 7.304957 0.000000\n0.000000 0.000000 8.545409\nAs O\n8 16\ndirect\n0.250000 0.171582 0.069659 As\n0.750000 0.671583 0.430341 As\n0.250000 0.328418 0.569659 As\n0.250000 0.799581 0.268603 As\n0.750000 0.200419 0.731397 As\n0.750000 0.299581 0.231397 As\n0.250000 0.700419 0.768603 As\n0.750000 0.828418 0.930341 As\n0.494784 0.820815 0.419374 O\n0.994783 0.179185 0.580626 O\n0.505216 0.320815 0.080626 O\n0.005216 0.679186 0.919374 O\n0.250000 0.445866 0.402735 O\n0.494784 0.679186 0.919374 O\n0.994783 0.320815 0.080626 O\n0.250000 0.054436 0.249320 O\n0.750000 0.945564 0.750680 O\n0.750000 0.554436 0.250680 O\n0.250000 0.445564 0.749320 O\n0.250000 0.054134 0.902735 O\n0.750000 0.945866 0.097265 O\n0.750000 0.554134 0.597266 O\n0.005216 0.820815 0.419374 O\n0.505216 0.179185 0.580626 O\n",
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"structure_string": "Ba4 Be4 F16\n1.0\n5.312117 -0.000000 0.000000\n0.000000 7.088717 0.000000\n0.000000 0.000000 8.944869\nBa Be F\n4 4 16\ndirect\n0.250000 0.155320 0.186583 Ba\n0.750000 0.844680 0.813417 Ba\n0.750000 0.655321 0.313417 Ba\n0.250000 0.344680 0.686583 Ba\n0.250000 0.807457 0.555153 Be\n0.250000 0.692543 0.055153 Be\n0.750000 0.307457 0.944847 Be\n0.750000 0.192543 0.444847 Be\n0.488196 0.678764 0.579725 F\n0.988196 0.321237 0.420275 F\n0.250000 0.537495 0.178447 F\n0.750000 0.462505 0.821553 F\n0.750000 0.037495 0.321553 F\n0.250000 0.962505 0.678447 F\n0.250000 0.623025 0.890692 F\n0.988196 0.178764 0.920275 F\n0.750000 0.123024 0.609308 F\n0.250000 0.876976 0.390692 F\n0.011805 0.821237 0.079725 F\n0.511805 0.321237 0.420275 F\n0.011805 0.678764 0.579725 F\n0.488196 0.821237 0.079725 F\n0.750000 0.376976 0.109308 F\n0.511805 0.178764 0.920275 F\n",
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"structure_string": "Li8 Ti1 Mn3 O12\n1.0\n4.890272 -0.001057 -0.000212\n0.004822 4.902837 -0.000169\n0.000061 0.000487 8.362322\nLi Ti Mn O\n8 1 3 12\ndirect\n0.001066 0.499683 0.923456 Li\n0.000853 0.499720 0.231954 Li\n0.000745 0.999698 0.561372 Li\n0.000839 0.999714 0.253104 Li\n0.500950 0.499606 0.756598 Li\n0.500744 -0.000403 0.727333 Li\n0.500786 0.999709 0.416772 Li\n0.500920 0.499717 0.069962 Li\n0.000803 0.999696 0.900594 Ti\n0.500863 0.499712 0.403056 Mn\n0.500837 0.999718 0.085870 Mn\n0.000873 0.499706 0.579687 Mn\n0.825484 0.284325 0.417768 O\n0.142031 0.743635 0.740160 O\n0.176234 0.715099 0.417775 O\n0.180502 0.780098 0.071783 O\n0.326705 0.282867 0.567220 O\n0.332362 0.220987 0.921046 O\n0.349942 0.248012 0.245394 O\n0.651766 0.751426 0.245403 O\n0.669318 0.778419 0.921050 O\n0.675015 0.716538 0.567227 O\n0.821195 0.219326 0.071779 O\n0.859686 0.255764 0.740151 O\n",
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"formula_anonymous": "AB2C3",
"energy_above_hull": 0.8876671777777776,
"spacegroup": 72
},
{
"id": "jvasp-42168",
"created_at": "2022-09-04T14:38:16.412983Z",
"updated_at": "2022-09-04T14:38:16.413008Z",
"structure_string": "Li4 Mn2 C2 S2 O14\n1.0\n0.000000 4.816383 -0.036498\n6.387049 0.000000 0.000000\n0.000000 -1.197119 -9.063637\nLi Mn C S O\n4 2 2 2 14\ndirect\n0.783249 0.483267 0.167661 Li\n0.783249 0.016733 0.167661 Li\n0.216751 0.983267 0.832340 Li\n0.216751 0.516733 0.832340 Li\n0.255951 0.250000 0.366196 Mn\n0.744049 0.750000 0.633804 Mn\n0.272606 0.250000 0.070967 C\n0.727393 0.750000 0.929034 C\n0.234101 0.750000 0.396643 S\n0.765898 0.250000 0.603357 S\n0.518788 0.750000 0.820228 O\n0.873913 0.063256 0.687940 O\n0.873913 0.436744 0.687940 O\n0.149881 0.750000 0.546567 O\n0.453301 0.250000 0.586722 O\n0.546698 0.750000 0.413278 O\n0.021577 0.250000 0.107482 O\n0.126086 0.563256 0.312060 O\n0.126086 0.936745 0.312060 O\n0.481212 0.250000 0.179773 O\n0.978422 0.750000 0.892519 O\n0.677366 0.750000 0.063334 O\n0.850118 0.250000 0.453434 O\n0.322633 0.250000 0.936666 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Li",
"Mn",
"C",
"S",
"O"
],
"chemical_system": "C-Li-Mn-O-S",
"density": 2.6760485886052905,
"density_atomic": 0.08599100310373828,
"volume": 279.09896540044724,
"volume_molar": 7.003221898382764,
"formula_full": "Li4 Mn2 C2 S2 O14",
"formula_reduced": "Li2MnCSO7",
"formula_anonymous": "ABCD2E7",
"energy_above_hull": 2.950645145114943,
"spacegroup": 11
}
]
}