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{
"id": "jvasp-52571",
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"structure_string": "Na4 Sb4 O12\n1.0\n5.415891 0.000000 0.000000\n0.000000 5.460468 0.000000\n0.000000 0.000000 8.599112\nNa Sb O\n4 4 12\ndirect\n0.750000 0.000000 0.182790 Na\n0.250000 0.000000 0.817210 Na\n0.250000 0.500000 0.682790 Na\n0.750000 0.500000 0.317210 Na\n0.250000 0.000000 0.403706 Sb\n0.750000 0.000000 0.596294 Sb\n0.250000 0.500000 0.096294 Sb\n0.750000 0.500000 0.903706 Sb\n0.385310 0.750000 0.250000 O\n0.885310 0.750000 0.750000 O\n0.432146 0.684417 0.921718 O\n0.932146 0.684417 0.078282 O\n0.067853 0.315583 0.921718 O\n0.067853 0.184417 0.578282 O\n0.114689 0.250000 0.250000 O\n0.614689 0.250000 0.750000 O\n0.932146 0.815583 0.421718 O\n0.567853 0.184417 0.421718 O\n0.567853 0.315583 0.078282 O\n0.432146 0.815583 0.578282 O\n",
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{
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"structure_string": "Li8 Cr4 O12\n1.0\n4.886768 0.001954 0.003325\n-0.002126 4.895910 0.000815\n-0.005886 -0.001235 8.336894\nLi Cr O\n8 4 12\ndirect\n0.500006 0.000087 0.076393 Li\n0.000007 0.000215 0.437729 Li\n0.000002 -0.000004 0.746880 Li\n0.499998 0.999934 0.767242 Li\n0.000005 0.499991 0.267248 Li\n0.500022 0.499914 0.246882 Li\n0.500005 0.500075 0.937724 Li\n0.999999 0.500192 0.576394 Li\n0.000016 0.499972 0.913923 Cr\n0.499980 0.499941 0.600199 Cr\n0.000008 -0.000036 0.100199 Cr\n0.499993 0.999936 0.413924 Cr\n0.282617 0.825849 0.581228 O\n0.749998 0.140511 0.257063 O\n0.717326 0.174087 0.581226 O\n0.782661 0.174095 0.932896 O\n0.282623 0.325856 0.432893 O\n0.217373 0.325869 0.081229 O\n0.249990 0.359472 0.757062 O\n0.749992 0.640492 0.757062 O\n0.782662 0.674103 0.081227 O\n0.717333 0.674093 0.432897 O\n0.217371 0.825863 0.932894 O\n0.249994 0.859490 0.257060 O\n",
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{
"id": "jvasp-5509",
"created_at": "2022-09-04T14:36:10.192765Z",
"updated_at": "2022-09-04T14:36:10.192790Z",
"structure_string": "Ga8 Br16\n1.0\n7.544973 0.000000 0.000000\n0.000000 9.914748 0.000000\n0.000000 0.000000 10.011802\nGa Br\n8 16\ndirect\n0.750000 0.000000 0.679309 Ga\n0.750000 0.500000 0.820690 Ga\n0.250000 0.000000 0.320690 Ga\n0.250000 0.500000 0.179310 Ga\n0.157125 0.250000 0.750000 Ga\n0.342875 0.750000 0.750000 Ga\n0.842875 0.750000 0.250000 Ga\n0.657125 0.250000 0.250000 Ga\n0.498489 0.545384 0.316752 Br\n0.498489 0.954617 0.183248 Br\n-0.001511 0.954617 0.816752 Br\n-0.001511 0.545384 0.683248 Br\n0.501511 0.454617 0.683248 Br\n0.501511 0.045384 0.816752 Br\n0.337390 0.185942 0.452619 Br\n0.662610 0.814058 0.547381 Br\n0.162610 0.685943 0.047381 Br\n0.162610 0.814058 0.452619 Br\n0.001511 0.454617 0.316752 Br\n0.662610 0.685943 0.952619 Br\n0.837390 0.314058 0.952619 Br\n0.837390 0.185942 0.547381 Br\n0.337390 0.314058 0.047381 Br\n0.001511 0.045384 0.183248 Br\n",
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{
"id": "jvasp-61567",
"created_at": "2022-09-04T14:36:15.148359Z",
"updated_at": "2022-09-04T14:36:15.148367Z",
"structure_string": "Sr12 Al8 N16\n1.0\n5.936400 0.000000 0.000000\n-0.000000 9.574946 0.000000\n0.000000 0.000000 10.035558\nSr Al N\n12 8 16\ndirect\n0.882761 0.915301 0.655335 Sr\n0.617239 0.915301 0.344666 Sr\n0.617239 0.584700 0.155334 Sr\n0.882761 0.584700 0.844666 Sr\n0.117239 0.084700 0.344666 Sr\n0.382761 0.084700 0.655335 Sr\n0.382761 0.415300 0.844666 Sr\n0.117239 0.415300 0.155334 Sr\n0.750000 0.904294 0.000000 Sr\n0.750000 0.595707 0.500000 Sr\n0.250000 0.095706 0.000000 Sr\n0.250000 0.404294 0.500000 Sr\n0.332039 0.750000 0.750000 Al\n0.167961 0.750000 0.250000 Al\n0.832039 0.250000 0.750000 Al\n0.667961 0.250000 0.250000 Al\n0.250000 0.770386 0.000000 Al\n0.750000 0.270386 0.500000 Al\n0.750000 0.229614 0.000000 Al\n0.250000 0.729615 0.500000 Al\n0.481005 0.670600 0.903342 N\n0.018995 0.670600 0.096658 N\n0.981005 0.170600 0.596658 N\n0.518995 0.170600 0.403342 N\n0.518995 0.329400 0.096658 N\n0.981005 0.329400 0.903342 N\n0.367334 0.627238 0.353525 N\n0.132666 0.872763 0.853526 N\n0.367334 0.872763 0.146475 N\n0.632666 0.372763 0.646475 N\n0.867334 0.372763 0.353525 N\n0.867334 0.127237 0.146475 N\n0.632666 0.127237 0.853526 N\n0.481005 0.829400 0.596658 N\n0.132666 0.627238 0.646475 N\n0.018995 0.829400 0.403342 N\n",
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{
"id": "jvasp-98199",
"created_at": "2022-09-04T14:36:20.105325Z",
"updated_at": "2022-09-04T14:36:20.105360Z",
"structure_string": "Sr12 Ga8 N16\n1.0\n5.977340 -0.000000 0.000000\n0.000000 9.528925 0.000000\n0.000000 0.000000 10.318592\nSr Ga N\n12 8 16\ndirect\n0.890417 0.087153 0.654749 Sr\n0.250000 0.596635 0.500000 Sr\n0.250000 0.903364 0.000000 Sr\n0.750000 0.096635 0.000000 Sr\n0.390417 0.587153 0.845251 Sr\n0.750000 0.403365 0.500000 Sr\n0.109583 0.587153 0.154749 Sr\n0.109583 0.912846 0.345251 Sr\n0.609583 0.412847 0.154749 Sr\n0.609583 0.087153 0.345251 Sr\n0.390417 0.912846 0.654749 Sr\n0.890417 0.412847 0.845251 Sr\n0.158575 0.250000 0.250000 Ga\n0.250000 0.270615 0.500000 Ga\n0.750000 0.770615 0.000000 Ga\n0.750000 0.729384 0.500000 Ga\n0.250000 0.229384 0.000000 Ga\n0.341425 0.250000 0.750000 Ga\n0.658575 0.750000 0.250000 Ga\n0.841425 0.750000 0.750000 Ga\n0.875001 0.622639 0.352639 N\n0.495121 0.331948 0.905481 N\n0.004879 0.168052 0.405482 N\n0.004879 0.331948 0.094518 N\n0.504879 0.831948 0.405482 N\n0.504879 0.668051 0.094518 N\n0.995121 0.831948 0.594518 N\n0.995121 0.668051 0.905481 N\n0.124999 0.122639 0.852639 N\n0.375001 0.377361 0.352639 N\n0.375001 0.122639 0.147361 N\n0.875001 0.877360 0.147361 N\n0.624999 0.622639 0.647361 N\n0.624999 0.877360 0.852639 N\n0.124999 0.377361 0.647361 N\n0.495121 0.168052 0.594518 N\n",
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{
"id": "jvasp-43880",
"created_at": "2022-09-04T14:36:43.627845Z",
"updated_at": "2022-09-04T14:36:43.627867Z",
"structure_string": "Li4 V4 F12\n1.0\n4.866560 -0.000000 0.000000\n0.000000 5.313602 0.000000\n0.000000 0.000000 8.673626\nLi V F\n4 4 12\ndirect\n0.000000 0.250000 0.196348 Li\n0.000000 0.750000 0.803652 Li\n0.500000 0.750000 0.696348 Li\n0.500000 0.250000 0.303652 Li\n0.000000 0.750000 0.404930 V\n0.000000 0.250000 0.595071 V\n0.500000 0.750000 0.095070 V\n0.500000 0.250000 0.904930 V\n0.250000 0.551197 0.250000 F\n0.250000 0.051197 0.750000 F\n0.279900 0.586242 0.912808 F\n0.279900 0.086242 0.087192 F\n0.720100 0.413758 0.087192 F\n0.779900 0.413758 0.412808 F\n0.750000 0.948803 0.250000 F\n0.750000 0.448803 0.750000 F\n0.220100 0.086242 0.412808 F\n0.779900 0.913758 0.587193 F\n0.720100 0.913758 0.912808 F\n0.220100 0.586242 0.587193 F\n",
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{
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"created_at": "2022-09-04T14:37:07.748694Z",
"updated_at": "2022-09-04T14:37:07.748723Z",
"structure_string": "Nb4 Sb4 O16\n1.0\n5.033763 0.000000 0.000000\n0.000000 5.660241 0.000000\n0.000000 0.000000 11.926618\nNb Sb O\n4 4 16\ndirect\n0.750000 0.136774 0.250000 Nb\n0.750000 0.363226 0.750000 Nb\n0.250000 0.863226 0.750000 Nb\n0.250000 0.636774 0.250000 Nb\n0.802009 0.750000 0.000000 Sb\n0.697990 0.750000 0.500000 Sb\n0.197990 0.250000 0.000000 Sb\n0.302009 0.250000 0.500000 Sb\n0.919630 0.077835 0.095138 O\n0.919630 0.422165 0.904862 O\n0.419630 0.922165 0.595139 O\n0.419630 0.577835 0.404862 O\n0.080370 0.922165 0.904862 O\n0.080370 0.577835 0.095138 O\n0.009310 0.347683 0.304320 O\n0.990689 0.652316 0.695680 O\n0.490690 0.347683 0.195680 O\n0.490690 0.152317 0.804320 O\n0.580369 0.422165 0.595139 O\n0.990689 0.847683 0.304320 O\n0.509310 0.652316 0.804320 O\n0.509310 0.847683 0.195680 O\n0.009310 0.152317 0.695680 O\n0.580369 0.077835 0.404862 O\n",
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{
"id": "jvasp-57844",
"created_at": "2022-09-04T14:37:19.523060Z",
"updated_at": "2022-09-04T14:37:19.523084Z",
"structure_string": "Tl4 H4 C4 O8\n1.0\n5.762444 0.000000 0.000000\n0.000000 6.708775 0.000000\n0.000000 0.000000 8.016214\nTl H C O\n4 4 4 8\ndirect\n0.496168 0.500069 0.009087 Tl\n0.996168 -0.000069 0.509086 Tl\n0.003832 0.000069 0.009087 Tl\n0.503831 0.499931 0.509086 Tl\n0.500161 0.912237 0.759255 H\n0.499838 0.087764 0.259255 H\n0.000162 0.587764 0.259255 H\n-0.000162 0.412236 0.759255 H\n0.499956 0.921752 0.259108 C\n0.500043 0.078249 0.759108 C\n-0.000044 0.578249 0.759108 C\n0.000044 0.421751 0.259108 C\n0.837328 0.333518 0.336185 O\n0.337329 0.166483 0.836185 O\n0.662670 0.833518 0.336185 O\n0.162671 0.666483 0.836185 O\n0.162656 0.333573 0.181865 O\n0.337343 0.833573 0.181865 O\n0.837343 0.666428 0.681865 O\n0.662656 0.166427 0.681865 O\n",
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},
{
"id": "jvasp-57569",
"created_at": "2022-09-04T14:37:20.150671Z",
"updated_at": "2022-09-04T14:37:20.150693Z",
"structure_string": "Sb8 O16\n1.0\n4.876550 -0.000000 0.000000\n0.000000 5.575465 0.000000\n0.000000 0.000000 11.897489\nSb O\n8 16\ndirect\n0.217597 0.250000 0.500000 Sb\n0.250000 0.618543 0.250000 Sb\n0.282403 0.250000 0.000000 Sb\n0.750000 0.381456 0.750000 Sb\n0.782403 0.749999 0.500000 Sb\n0.250000 0.881455 0.750000 Sb\n0.717597 0.749999 0.000000 Sb\n0.750000 0.118544 0.250000 Sb\n0.996987 0.637222 0.813003 O\n0.420800 0.920414 0.904766 O\n0.579200 0.420414 0.904766 O\n0.996987 0.862777 0.186997 O\n0.496987 0.362777 0.313003 O\n0.920800 0.420414 0.595234 O\n0.003013 0.362777 0.186997 O\n0.420800 0.579585 0.095234 O\n0.079200 0.579585 0.404766 O\n0.503013 0.862777 0.313003 O\n0.496987 0.137222 0.686997 O\n0.503013 0.637222 0.686997 O\n0.003013 0.137222 0.813003 O\n0.920800 0.079586 0.404766 O\n0.579200 0.079586 0.095234 O\n0.079200 0.920414 0.595234 O\n",
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"elements": [
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"density": 6.314369297160502,
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"volume": 323.4812311004383,
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},
{
"id": "jvasp-14104",
"created_at": "2022-09-04T14:37:29.323192Z",
"updated_at": "2022-09-04T14:37:29.323205Z",
"structure_string": "K4 In4 Br16\n1.0\n7.894724 0.000000 0.000000\n0.000000 10.357366 0.000000\n0.000000 0.000000 10.275942\nK In Br\n4 4 16\ndirect\n0.823154 0.250000 0.250000 K\n0.676845 0.250000 0.750000 K\n0.176845 0.750000 0.750000 K\n0.323155 0.750000 0.250000 K\n0.250000 0.321145 0.500000 In\n0.250000 0.178855 0.000000 In\n0.750000 0.678855 0.500000 In\n0.750000 0.821145 0.000000 In\n0.993881 0.178233 0.545163 Br\n0.993881 0.321767 0.954837 Br\n0.493881 0.678233 0.954837 Br\n0.493881 0.821767 0.545163 Br\n0.006119 0.821767 0.454837 Br\n0.006119 0.678233 0.045163 Br\n0.151907 0.044331 0.192991 Br\n0.848092 0.955669 0.807009 Br\n0.348093 0.455669 0.692991 Br\n0.348093 0.044331 0.807009 Br\n0.506118 0.178233 0.454837 Br\n0.848092 0.544332 0.692991 Br\n0.651907 0.544332 0.307009 Br\n0.651907 0.955669 0.192991 Br\n0.151907 0.455669 0.307009 Br\n0.506118 0.321767 0.045163 Br\n",
"nsites": 24,
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{
"id": "jvasp-51948",
"created_at": "2022-09-04T14:37:29.725894Z",
"updated_at": "2022-09-04T14:37:29.725918Z",
"structure_string": "Ta4 Sb4 O16\n1.0\n6.229951 0.000000 0.000000\n0.000000 6.262270 0.000000\n0.000000 0.000000 10.460218\nTa Sb O\n4 4 16\ndirect\n0.750000 0.995947 0.000000 Ta\n0.250000 0.004053 0.000000 Ta\n0.750000 0.504053 0.500000 Ta\n0.250000 0.495947 0.500000 Ta\n0.982667 0.750000 0.750000 Sb\n0.517333 0.750000 0.250000 Sb\n0.017333 0.250000 0.250000 Sb\n0.482667 0.250000 0.750000 Sb\n0.755069 0.546388 0.312073 O\n0.516617 0.292976 0.519882 O\n0.244931 0.046388 0.812073 O\n0.255069 0.453612 0.312073 O\n0.016617 0.792976 0.980118 O\n0.983382 0.207024 0.019882 O\n0.255069 0.046388 0.187927 O\n0.744930 0.953612 0.812073 O\n0.244931 0.453612 0.687927 O\n0.516617 0.207024 0.980118 O\n0.016617 0.707024 0.519882 O\n0.755069 0.953612 0.187927 O\n0.983382 0.292976 0.480118 O\n0.483383 0.707024 0.480118 O\n0.483383 0.792976 0.019882 O\n0.744930 0.546388 0.687927 O\n",
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"formula_full": "Ta4 Sb4 O16",
"formula_reduced": "TaSbO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.961579883333333,
"spacegroup": 52
},
{
"id": "jvasp-59110",
"created_at": "2022-09-04T14:37:30.216890Z",
"updated_at": "2022-09-04T14:37:30.216910Z",
"structure_string": "Ta4 Bi4 O16\n1.0\n5.014091 0.000000 0.000000\n-0.000000 5.710338 0.000000\n0.000000 0.000000 11.834443\nTa Bi O\n4 4 16\ndirect\n0.750000 0.862603 0.250000 Ta\n0.750000 0.637397 0.750000 Ta\n0.250000 0.137397 0.750000 Ta\n0.250000 0.362603 0.250000 Ta\n0.227589 0.750000 0.500000 Bi\n0.272410 0.750000 0.000000 Bi\n0.772410 0.250000 0.500000 Bi\n0.727589 0.250000 0.000000 Bi\n0.494281 0.641988 0.306024 O\n0.494281 0.858013 0.693976 O\n0.994281 0.358013 0.806023 O\n0.994281 0.141987 0.193976 O\n0.505719 0.358013 0.693976 O\n0.505719 0.141987 0.306024 O\n0.587205 0.583803 0.901722 O\n0.412795 0.416197 0.098278 O\n0.912795 0.583803 0.598278 O\n0.912795 0.916198 0.401722 O\n0.005719 0.858013 0.806023 O\n0.412795 0.083803 0.901722 O\n0.087205 0.416197 0.401722 O\n0.087205 0.083803 0.598278 O\n0.587205 0.916198 0.098278 O\n0.005719 0.641988 0.193976 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ta",
"Bi",
"O"
],
"chemical_system": "Bi-O-Ta",
"density": 8.897995541879915,
"density_atomic": 0.07082871986092243,
"volume": 338.8455988916053,
"volume_molar": 8.502399551798947,
"formula_full": "Ta4 Bi4 O16",
"formula_reduced": "TaBiO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.78748125,
"spacegroup": 52
}
]
}