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{
"id": "jvasp-55464",
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"structure_string": "Na4 Mn4 As4 O16\n1.0\n5.215440 -0.000000 0.000000\n-0.000000 6.405857 0.000000\n0.000000 0.000000 10.846305\nNa Mn As O\n4 4 4 16\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.491497 0.250000 0.780847 Mn\n0.991497 0.750000 0.719153 Mn\n0.008503 0.250000 0.280847 Mn\n0.508503 0.750000 0.219153 Mn\n0.555988 0.250000 0.103867 As\n0.055988 0.750000 0.396133 As\n0.444012 0.750000 0.896133 As\n0.944012 0.250000 0.603866 As\n0.328975 0.750000 0.045888 O\n0.828975 0.250000 0.454111 O\n0.271647 0.250000 0.610557 O\n0.771647 0.750000 0.889442 O\n0.728353 0.750000 0.389442 O\n0.228353 0.250000 0.110557 O\n0.794756 0.458838 0.677409 O\n0.794756 0.041163 0.677409 O\n0.205244 0.958838 0.322591 O\n0.705244 0.041163 0.177409 O\n0.205244 0.541163 0.322591 O\n0.705244 0.458838 0.177409 O\n0.671025 0.250000 0.954111 O\n0.294756 0.958838 0.822591 O\n0.294756 0.541163 0.822591 O\n0.171025 0.750000 0.545888 O\n",
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{
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"structure_string": "Ti4 Mn8 O16\n1.0\n6.154108 -0.000022 0.000083\n-0.000049 6.153975 0.000078\n0.000097 0.000093 8.603594\nTi Mn O\n4 8 16\ndirect\n0.500001 0.244704 0.000003 Ti\n0.755298 0.500000 0.749998 Ti\n0.244705 0.500001 0.249999 Ti\n0.500000 0.755296 0.499999 Ti\n0.748612 0.748597 0.124996 Mn\n0.251396 0.748612 0.874999 Mn\n0.251398 0.251382 0.625001 Mn\n0.748599 0.251409 0.375002 Mn\n0.250242 0.000002 0.250001 Mn\n0.749757 -0.000003 0.750000 Mn\n0.000003 0.250243 0.000001 Mn\n-0.000002 0.749757 0.499998 Mn\n0.266949 0.485580 0.018546 O\n0.733053 0.514428 0.518546 O\n0.733059 0.485577 0.981450 O\n0.266939 0.514417 0.481453 O\n0.485583 0.733063 0.268545 O\n0.514419 0.266944 0.768549 O\n0.968724 0.732499 0.750979 O\n0.968724 0.267515 0.749017 O\n0.732498 0.968723 0.499015 O\n0.732484 0.031278 0.000985 O\n0.267515 0.968718 0.500981 O\n0.031279 0.732483 0.249015 O\n0.485578 0.266949 0.231455 O\n0.267501 0.031280 0.999021 O\n0.031278 0.267503 0.250984 O\n0.514421 0.733050 0.731452 O\n",
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{
"id": "jvasp-111540",
"created_at": "2022-09-04T14:38:41.026266Z",
"updated_at": "2022-09-04T14:38:41.026299Z",
"structure_string": "Lu8 Mg4 S16\n1.0\n3.760937 0.000000 0.000000\n0.000000 12.385035 0.000000\n0.000000 0.000000 13.005739\nLu Mg S\n8 4 16\ndirect\n0.250000 0.115202 0.076811 Lu\n0.750001 0.884798 0.923189 Lu\n0.750001 0.384798 0.576811 Lu\n0.250000 0.615201 0.423189 Lu\n0.250000 0.141509 0.704587 Lu\n0.750001 0.858491 0.295413 Lu\n0.750001 0.358491 0.204587 Lu\n0.250000 0.641509 0.795413 Lu\n0.750001 0.615883 0.056282 Mg\n0.250000 0.384116 0.943718 Mg\n0.250000 0.884116 0.556282 Mg\n0.750001 0.115884 0.443718 Mg\n0.250000 0.742687 0.983328 S\n0.750001 0.257313 0.016672 S\n0.250000 0.722418 0.247107 S\n0.750001 0.277581 0.752893 S\n0.750001 0.777581 0.747107 S\n0.250000 0.222418 0.252893 S\n0.250000 0.529063 0.617824 S\n0.250000 0.985857 0.383404 S\n0.750001 0.970937 0.117824 S\n0.250000 0.029063 0.882176 S\n0.750001 0.514143 0.883404 S\n0.250000 0.485857 0.116596 S\n0.250000 0.242687 0.516672 S\n0.750001 0.014143 0.616596 S\n0.750001 0.470937 0.382176 S\n0.750001 0.757312 0.483328 S\n",
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{
"id": "jvasp-98880",
"created_at": "2022-09-04T14:35:49.238195Z",
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"structure_string": "Ba4 Al4 H20\n1.0\n9.207352 0.000000 0.000000\n0.000000 7.042981 0.000000\n0.000000 0.000000 5.094183\nBa Al H\n4 4 20\ndirect\n0.186008 0.345454 0.253997 Ba\n0.813991 0.654545 0.753997 Ba\n0.313991 0.845454 0.753997 Ba\n0.686008 0.154545 0.253997 Ba\n0.540951 0.654210 0.228981 Al\n0.459049 0.345790 0.728981 Al\n0.959048 0.154210 0.728981 Al\n0.040951 0.845790 0.228981 Al\n0.578307 0.788084 0.501913 H\n0.859346 0.803876 0.234459 H\n0.140654 0.196124 0.734459 H\n0.793695 0.043971 0.714497 H\n0.359346 0.696124 0.234459 H\n0.206305 0.956029 0.214497 H\n0.421693 0.211915 0.001913 H\n0.640654 0.303876 0.734459 H\n0.921693 0.288084 0.001913 H\n0.916271 0.343605 0.523827 H\n0.583729 0.843605 0.023828 H\n0.416271 0.156395 0.523827 H\n0.293695 0.456029 0.714497 H\n0.083729 0.656395 0.023828 H\n0.007157 0.948692 0.909324 H\n0.992843 0.051307 0.409324 H\n0.492843 0.448692 0.409324 H\n0.507157 0.551307 0.909324 H\n0.078307 0.711915 0.501913 H\n0.706305 0.543971 0.214497 H\n",
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{
"id": "jvasp-99106",
"created_at": "2022-09-04T14:35:49.144511Z",
"updated_at": "2022-09-04T14:35:49.144534Z",
"structure_string": "Ba2 Nb4 Bi4 O18\n1.0\n5.702360 0.000000 -0.000000\n0.000000 5.566961 -1.208993\n0.000000 -0.109532 12.917029\nBa Nb Bi O\n2 4 4 18\ndirect\n0.466937 0.248218 0.000000 Ba\n0.966937 0.751782 0.000000 Ba\n0.476359 0.834746 0.173637 Nb\n0.976359 0.338891 0.173637 Nb\n0.476359 0.661109 0.826363 Nb\n0.976359 0.165254 0.826363 Nb\n0.052184 0.518367 0.598198 Bi\n0.552184 0.079832 0.598198 Bi\n0.052184 0.920168 0.401803 Bi\n0.552184 0.481633 0.401803 Bi\n0.701826 0.920826 0.829189 O\n0.442979 0.854592 0.321948 O\n0.262564 0.738414 0.504428 O\n0.762564 0.261586 0.495572 O\n0.262564 0.233986 0.495572 O\n0.708873 0.578491 0.150070 O\n0.208873 0.571577 0.150070 O\n0.701826 0.091638 0.170812 O\n0.708873 0.428423 0.849931 O\n0.942979 0.145408 0.678052 O\n0.201826 0.908362 0.829189 O\n0.201826 0.079174 0.170812 O\n0.955494 0.230830 0.000000 O\n0.442979 0.532645 0.678052 O\n0.208873 0.421509 0.849931 O\n0.762564 0.766014 0.504428 O\n0.942979 0.467355 0.321948 O\n0.455494 0.769170 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:35:49.776405Z",
"updated_at": "2022-09-04T14:35:49.776425Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n4.743638 0.000000 0.000000\n-0.000000 6.109250 0.000000\n0.000000 0.000000 10.444246\nLi Mn P O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.499999 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.499999 0.500000 0.500000 Li\n0.469965 0.750001 0.218985 Mn\n0.030034 0.750001 0.718986 Mn\n0.969966 0.250000 0.281014 Mn\n0.530035 0.250000 0.781015 Mn\n0.088449 0.250000 0.590923 P\n0.411550 0.250000 0.090924 P\n0.911551 0.750001 0.409077 P\n0.588450 0.750001 0.909076 P\n0.278363 0.047817 0.160972 O\n0.734905 0.250000 0.093836 O\n0.221638 0.452181 0.660972 O\n0.786254 0.750001 0.546623 O\n0.213746 0.250000 0.453378 O\n0.286255 0.250000 0.953378 O\n0.713746 0.750001 0.046623 O\n0.234903 0.750001 0.406165 O\n0.721637 0.952182 0.839028 O\n0.721637 0.547818 0.839028 O\n0.265096 0.750001 0.906164 O\n0.221638 0.047817 0.660972 O\n0.278363 0.452181 0.160972 O\n0.778362 0.547818 0.339028 O\n0.778362 0.952182 0.339028 O\n0.765097 0.250000 0.593837 O\n",
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{
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"created_at": "2022-09-04T14:36:06.952519Z",
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"structure_string": "Li6 Mn2 P4 O16\n1.0\n0.000000 4.746633 -0.011378\n5.789775 0.000000 0.000000\n0.000000 -0.343520 -10.047641\nLi Mn P O\n6 2 4 16\ndirect\n0.096461 0.750001 0.068814 Li\n0.506256 0.750001 0.228193 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.493744 0.250000 0.771807 Li\n0.903538 0.250000 0.931186 Li\n0.971053 0.250000 0.274069 Mn\n0.028946 0.750001 0.725931 Mn\n0.607042 0.750001 0.903832 P\n0.068300 0.250000 0.587643 P\n0.931700 0.750001 0.412358 P\n0.392957 0.250000 0.096168 P\n0.742760 0.961292 0.830596 O\n0.742760 0.538710 0.830596 O\n0.211652 0.461822 0.659020 O\n0.211652 0.038179 0.659020 O\n0.749883 0.250000 0.585655 O\n0.803612 0.750001 0.555873 O\n0.196388 0.250000 0.444127 O\n0.720615 0.250000 0.113892 O\n0.788347 0.961822 0.340980 O\n0.788347 0.538179 0.340980 O\n0.257240 0.461291 0.169404 O\n0.257240 0.038709 0.169404 O\n0.279385 0.750001 0.886108 O\n0.689891 0.750001 0.051059 O\n0.250116 0.750001 0.414345 O\n0.310108 0.250000 0.948941 O\n",
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"structure_string": "Ba4 V2 P4 O18\n1.0\n5.501643 0.000000 0.000000\n-2.750822 8.309819 -3.058921\n0.000000 -0.033364 9.495075\nBa V P O\n4 2 4 18\ndirect\n0.709515 0.324322 0.576674 Ba\n0.346775 0.675674 0.923321 Ba\n0.671100 0.324326 0.076679 Ba\n0.385193 0.675679 0.423326 Ba\n0.963660 0.000000 0.000000 V\n0.092695 0.000000 0.500000 V\n0.190314 0.261454 0.324812 P\n0.865993 0.738539 0.175185 P\n0.127454 0.261461 0.824815 P\n0.928860 0.738546 0.675188 P\n0.145387 0.208297 0.466267 O\n0.080865 0.617898 0.647825 O\n0.462967 0.382103 0.352175 O\n0.407923 0.338659 0.808248 O\n0.937092 0.791704 0.533732 O\n0.184203 0.110360 0.185499 O\n0.662416 0.000000 0.000000 O\n0.982521 0.110354 0.685501 O\n0.119266 0.208300 0.966266 O\n0.648379 0.661397 0.691761 O\n0.872167 0.889646 0.314499 O\n0.069264 0.661342 0.191751 O\n0.393943 0.000000 0.500000 O\n0.910966 0.791701 0.033734 O\n0.975385 0.382074 0.852171 O\n0.073844 0.889641 0.814501 O\n0.986982 0.338604 0.308239 O\n0.593312 0.617926 0.147829 O\n",
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"structure_string": "Cu4 Bi8 O16\n1.0\n5.997693 0.000000 0.000000\n-0.000000 8.429557 -0.000000\n-0.000000 -0.000000 8.429557\nCu Bi O\n4 8 16\ndirect\n0.424367 0.750000 0.750000 Cu\n0.575633 0.250000 0.250000 Cu\n0.924366 0.750000 0.750000 Cu\n0.075633 0.250000 0.250000 Cu\n0.750000 0.916744 0.416744 Bi\n0.750000 0.083256 0.916744 Bi\n0.250000 0.416744 0.916744 Bi\n0.750000 0.583257 0.083256 Bi\n0.250000 0.083256 0.583257 Bi\n0.250000 0.916744 0.083256 Bi\n0.250000 0.583257 0.416744 Bi\n0.750000 0.416744 0.583257 Bi\n0.091810 0.459570 0.151896 O\n0.408190 0.540430 0.651896 O\n0.408190 0.959570 0.848104 O\n0.091810 0.040430 0.348104 O\n0.091810 0.151896 0.040430 O\n0.091810 0.348104 0.459570 O\n0.591810 0.151896 0.459570 O\n0.908189 0.651896 0.540430 O\n0.591810 0.459570 0.348104 O\n0.591810 0.040430 0.151896 O\n0.908189 0.959570 0.651896 O\n0.908189 0.848104 0.959570 O\n0.408190 0.651896 0.959570 O\n0.908189 0.540430 0.848104 O\n0.591810 0.348104 0.040430 O\n0.408190 0.848104 0.540430 O\n",
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"created_at": "2022-09-04T14:35:47.759849Z",
"updated_at": "2022-09-04T14:35:47.759865Z",
"structure_string": "Tb8 Sb20\n1.0\n4.228018 0.000000 0.000000\n0.000000 12.954195 -2.797181\n0.000000 0.025810 14.737236\nTb Sb\n8 20\ndirect\n0.750000 0.661497 0.144743 Tb\n0.250000 0.046897 0.362218 Tb\n0.250000 0.338504 0.855257 Tb\n0.250000 0.331302 0.577698 Tb\n0.750000 0.953103 0.637783 Tb\n0.750000 0.668698 0.422302 Tb\n0.250000 0.608247 0.770656 Tb\n0.750000 0.391754 0.229345 Tb\n0.250000 0.574349 0.551063 Sb\n0.750000 0.425500 0.734595 Sb\n0.250000 0.574500 0.265406 Sb\n0.250000 0.029258 0.090720 Sb\n0.750000 0.970743 0.909281 Sb\n0.250000 0.277740 0.061715 Sb\n0.250000 0.580567 0.975324 Sb\n0.750000 0.143829 0.518058 Sb\n0.750000 0.140288 0.221325 Sb\n0.750000 0.425652 0.448937 Sb\n0.250000 0.283799 0.347003 Sb\n0.750000 0.860913 0.321199 Sb\n0.250000 0.847516 0.170619 Sb\n0.250000 0.859712 0.778675 Sb\n0.750000 0.722261 0.938285 Sb\n0.250000 0.856171 0.481942 Sb\n0.250000 0.139087 0.678801 Sb\n0.750000 0.152484 0.829382 Sb\n0.750000 0.716202 0.652997 Sb\n0.750000 0.419434 0.024677 Sb\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Tb",
"Sb"
],
"chemical_system": "Sb-Tb",
"density": 7.62250374883338,
"density_atomic": 0.034676122701332836,
"volume": 807.4720533539862,
"volume_molar": 17.366822732371194,
"formula_full": "Tb8 Sb20",
"formula_reduced": "Tb2Sb5",
"formula_anonymous": "A2B5",
"energy_above_hull": 1.6826424714285717,
"spacegroup": 11
},
{
"id": "jvasp-97787",
"created_at": "2022-09-04T14:36:01.576793Z",
"updated_at": "2022-09-04T14:36:01.576813Z",
"structure_string": "Co8 Si4 O16\n1.0\n5.334555 0.000000 2.157920\n1.837214 6.733381 3.130944\n0.009336 -0.003150 7.649607\nCo Si O\n8 4 16\ndirect\n0.000000 0.000000 0.000000 Co\n0.250000 0.732689 0.767311 Co\n0.749999 0.267311 0.232689 Co\n0.372212 0.127788 0.627788 Co\n0.127787 0.872212 0.372212 Co\n0.627787 0.872212 0.372212 Co\n0.872212 0.127788 0.627788 Co\n0.500000 0.500000 0.500000 Co\n0.122523 0.494828 0.260126 Si\n0.877476 0.505172 0.739874 Si\n0.377477 0.239874 0.005172 Si\n0.622522 0.760126 0.994828 Si\n0.750000 0.530603 0.969397 O\n0.249999 0.469397 0.030603 O\n0.639925 0.618010 0.629778 O\n0.986933 0.268259 0.757874 O\n0.013066 0.731741 0.242126 O\n0.513066 0.742126 0.231741 O\n0.486934 0.257874 0.768259 O\n0.387714 0.870222 0.881990 O\n0.139926 0.129778 0.118011 O\n0.112286 0.618010 0.629778 O\n0.360074 0.381989 0.370222 O\n0.612285 0.129778 0.118011 O\n0.860073 0.870222 0.881990 O\n0.887713 0.381989 0.370223 O\n0.249999 0.974929 0.525071 O\n0.750000 0.025071 0.474930 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Co",
"Si",
"O"
],
"chemical_system": "Co-O-Si",
"density": 5.0769679289734935,
"density_atomic": 0.10193857036278058,
"volume": 274.6752274468159,
"volume_molar": 5.9076174391776455,
"formula_full": "Co8 Si4 O16",
"formula_reduced": "Co2SiO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.9140463428571426,
"spacegroup": 74
}
]
}