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{
"id": "jvasp-98879",
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"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",
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{
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"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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"formula_full": "Ba2 Nb4 Bi4 O18",
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{
"id": "jvasp-98508",
"created_at": "2022-09-04T14:36:01.352156Z",
"updated_at": "2022-09-04T14:36:01.352192Z",
"structure_string": "Cu10 Si4 S14\n1.0\n6.345419 0.000000 0.000000\n-3.172709 8.175629 -0.321464\n0.000000 0.018318 9.611769\nCu Si S\n10 4 14\ndirect\n0.543466 0.758256 0.299826 Cu\n0.632207 0.607697 0.934669 Cu\n0.975490 0.607697 0.434669 Cu\n0.684139 0.039059 0.002424 Cu\n0.057751 0.464848 0.079914 Cu\n0.407098 0.464848 0.579914 Cu\n0.772000 0.898424 0.663986 Cu\n0.354920 0.039059 0.502424 Cu\n0.921984 0.187320 0.375315 Cu\n0.265337 0.187320 0.875315 Cu\n0.214790 0.758256 0.799826 Si\n0.809174 0.328704 0.726992 Si\n0.519530 0.328703 0.226992 Si\n0.126424 0.898424 0.163986 Si\n0.623585 0.544368 0.386057 S\n0.920784 0.544368 0.886057 S\n0.886703 0.112396 0.820536 S\n0.225694 0.112396 0.320536 S\n0.742896 0.823568 0.089893 S\n0.328037 0.967330 0.962140 S\n0.639293 0.967330 0.462140 S\n0.165579 0.670466 0.248218 S\n0.504887 0.670466 0.748218 S\n0.796210 0.230912 0.160918 S\n0.029936 0.407054 0.529615 S\n0.377118 0.407054 0.029615 S\n0.080672 0.823568 0.589894 S\n0.434702 0.230912 0.660918 S\n",
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{
"id": "jvasp-88834",
"created_at": "2022-09-04T14:35:50.908306Z",
"updated_at": "2022-09-04T14:35:50.908332Z",
"structure_string": "Na12 Sb4 Te12\n1.0\n9.568210 0.000000 -0.000000\n0.000000 9.568210 0.000000\n-0.000000 -0.000000 9.568210\nNa Sb Te\n12 4 12\ndirect\n0.586874 0.913126 0.086874 Na\n0.182274 0.182274 0.182274 Na\n0.317726 0.817726 0.682274 Na\n0.682274 0.317726 0.817726 Na\n0.913126 0.086874 0.586874 Na\n0.086874 0.586874 0.913126 Na\n0.413126 0.413126 0.413126 Na\n0.328791 0.171209 0.828791 Na\n0.171209 0.828791 0.328791 Na\n0.828791 0.328791 0.171209 Na\n0.671209 0.671209 0.671209 Na\n0.817726 0.682274 0.317726 Na\n0.541182 0.041182 0.458818 Sb\n0.958818 0.958818 0.958818 Sb\n0.458818 0.541182 0.041182 Sb\n0.041182 0.458818 0.541182 Sb\n0.257171 0.120997 0.503952 Te\n0.742829 0.620997 0.996047 Te\n0.379003 0.496047 0.757171 Te\n0.996047 0.742829 0.620997 Te\n0.496047 0.757171 0.379003 Te\n0.120997 0.503952 0.257171 Te\n0.503952 0.257171 0.120997 Te\n0.620997 0.996047 0.742829 Te\n0.879003 0.003953 0.242829 Te\n0.003953 0.242829 0.879003 Te\n0.242829 0.879003 0.003953 Te\n0.757171 0.379003 0.496047 Te\n",
"nsites": 28,
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"volume": 875.9757740709757,
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"formula_full": "Na12 Sb4 Te12",
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{
"id": "jvasp-88718",
"created_at": "2022-09-04T14:36:01.457956Z",
"updated_at": "2022-09-04T14:36:01.457981Z",
"structure_string": "Rb2 Bi2 C8 S8 N8\n1.0\n6.459106 0.000000 0.000000\n0.000000 7.661090 0.000000\n0.000000 0.000000 11.137638\nRb Bi C S N\n2 2 8 8 8\ndirect\n0.658673 0.000000 0.500000 Rb\n0.341328 0.500000 0.000000 Rb\n0.003163 0.000000 0.000000 Bi\n-0.003163 0.500000 0.500000 Bi\n0.557732 0.539496 0.633313 C\n0.115199 0.799593 0.743253 C\n0.557732 0.460504 0.366687 C\n0.442268 0.039496 0.866687 C\n0.115199 0.200407 0.256747 C\n0.442268 0.960504 0.133313 C\n0.884801 0.700407 0.243253 C\n0.884801 0.299593 0.756747 C\n0.629217 0.086980 0.173510 S\n0.370784 0.586980 0.326490 S\n0.847429 0.658541 0.102368 S\n0.847429 0.341459 0.897632 S\n0.152572 0.158541 0.397632 S\n0.152572 0.841459 0.602369 S\n0.370784 0.413020 0.673510 S\n0.629217 0.913020 0.826490 S\n0.089368 0.773216 0.847368 N\n0.910633 0.726784 0.347368 N\n0.700853 0.372173 0.396587 N\n0.700853 0.627827 0.603413 N\n0.299148 0.127827 0.896587 N\n0.910633 0.273216 0.652633 N\n0.089368 0.226784 0.152632 N\n0.299148 0.872173 0.103413 N\n",
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{
"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",
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"formula_full": "Co8 Si4 O16",
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{
"id": "jvasp-47990",
"created_at": "2022-09-04T14:35:57.224401Z",
"updated_at": "2022-09-04T14:35:57.224426Z",
"structure_string": "Li8 Mn4 F16\n1.0\n2.941253 0.000000 0.000000\n-0.000000 9.234757 0.000000\n0.000000 0.000000 10.129333\nLi Mn F\n8 4 16\ndirect\n0.749999 0.079773 0.391880 Li\n0.749999 0.059665 0.880630 Li\n0.250000 0.440335 0.380630 Li\n0.250000 0.420227 0.891880 Li\n0.749999 0.579773 0.108119 Li\n0.749999 0.559665 0.619370 Li\n0.250000 0.940336 0.119370 Li\n0.250000 0.920228 0.608119 Li\n0.250000 0.747846 0.345112 Mn\n0.749999 0.752154 0.845112 Mn\n0.250000 0.247846 0.154888 Mn\n0.749999 0.252154 0.654888 Mn\n0.749999 0.876726 0.456475 F\n0.749999 0.803039 0.188819 F\n0.250000 0.696962 0.688818 F\n0.250000 0.623274 0.956475 F\n0.749999 0.600486 0.435260 F\n0.250000 0.553407 0.222290 F\n0.749999 0.446593 0.777710 F\n0.749999 0.100486 0.064740 F\n0.749999 0.376726 0.043525 F\n0.749999 0.303038 0.311181 F\n0.250000 0.196962 0.811181 F\n0.250000 0.123274 0.543525 F\n0.250000 0.899515 0.935259 F\n0.250000 0.053407 0.277710 F\n0.250000 0.399515 0.564740 F\n0.749999 0.946594 0.722290 F\n",
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{
"id": "jvasp-98541",
"created_at": "2022-09-04T14:36:01.283460Z",
"updated_at": "2022-09-04T14:36:01.283479Z",
"structure_string": "Ag4 C4 N12 O8\n1.0\n5.568441 -0.000000 0.000000\n-0.000000 5.682442 0.000000\n0.000000 0.000000 12.166282\nAg C N O\n4 4 12 8\ndirect\n0.515281 0.250000 0.727421 Ag\n0.515281 0.750000 0.772579 Ag\n0.484719 0.750000 0.272579 Ag\n0.484719 0.250000 0.227421 Ag\n0.678276 0.750000 0.019647 C\n0.321724 0.750000 0.519647 C\n0.321724 0.250000 0.980353 C\n0.678276 0.250000 0.480353 C\n0.258915 0.250000 0.084389 N\n0.602226 0.750000 0.109073 N\n0.397774 0.750000 0.609073 N\n0.987307 0.750000 0.898604 N\n0.741085 0.250000 0.584389 N\n0.258915 0.750000 0.415611 N\n0.012692 0.250000 0.101396 N\n0.987307 0.250000 0.601396 N\n0.012692 0.750000 0.398604 N\n0.741085 0.750000 0.915611 N\n0.397774 0.250000 0.890927 N\n0.602226 0.250000 0.390927 N\n0.873575 0.250000 0.020931 O\n0.126425 0.750000 0.979069 O\n0.051630 0.750000 0.800281 O\n-0.051630 0.750000 0.300281 O\n-0.051630 0.250000 0.199719 O\n0.873575 0.750000 0.479069 O\n0.126425 0.250000 0.520931 O\n0.051630 0.250000 0.699719 O\n",
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{
"id": "jvasp-91482",
"created_at": "2022-09-04T14:35:57.242227Z",
"updated_at": "2022-09-04T14:35:57.242252Z",
"structure_string": "Al4 B4 Pb4 O16\n1.0\n5.798416 -0.000000 0.000000\n0.000000 6.857548 0.000000\n0.000000 0.000000 8.231830\nAl B Pb O\n4 4 4 16\ndirect\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.750001 0.728015 0.242709 B\n0.750001 0.228015 0.257291 B\n0.250000 0.771986 0.742709 B\n0.250000 0.271985 0.757291 B\n0.750001 0.451567 0.859880 Pb\n0.750001 0.951567 0.640120 Pb\n0.250000 0.548434 0.140120 Pb\n0.250000 0.048433 0.359880 Pb\n0.750001 0.829555 0.097019 O\n0.543926 0.674604 0.316023 O\n0.750001 0.603764 0.607207 O\n0.250000 0.670446 0.597019 O\n0.043925 0.825397 0.816023 O\n0.543926 0.174603 0.183977 O\n0.250000 0.170446 0.902981 O\n0.956075 0.674604 0.316023 O\n0.250000 0.896236 0.107207 O\n0.043925 0.325397 0.683977 O\n0.750001 0.103764 0.892793 O\n0.456075 0.325397 0.683977 O\n0.250000 0.396236 0.392793 O\n0.956075 0.174603 0.183977 O\n0.750001 0.329554 0.402981 O\n0.456075 0.825397 0.816023 O\n",
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"formula_full": "Al4 B4 Pb4 O16",
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{
"id": "jvasp-42756",
"created_at": "2022-09-04T14:35:51.867220Z",
"updated_at": "2022-09-04T14:35:51.867236Z",
"structure_string": "Li4 Ti3 Fe3 Ni2 O16\n1.0\n5.720309 -0.025324 -0.055332\n2.833907 4.969024 -0.054619\n-0.014987 -0.011580 9.482227\nLi Ti Fe Ni O\n4 3 3 2 16\ndirect\n0.325269 0.325232 0.106699 Li\n0.013792 0.013953 0.005002 Li\n0.013180 0.013278 0.501491 Li\n0.659873 0.659792 0.602082 Li\n0.164598 0.661224 0.785234 Ti\n0.661123 0.164242 0.785251 Ti\n0.833374 0.833352 0.286411 Ti\n0.343830 0.824601 0.287029 Fe\n0.824595 0.343826 0.287023 Fe\n0.170703 0.170971 0.788059 Fe\n0.332838 0.332886 0.508971 Ni\n0.666533 0.666498 0.015300 Ni\n0.839985 0.840009 0.900350 O\n0.328165 0.843994 0.895820 O\n0.664891 0.664927 0.396878 O\n0.956828 0.511137 0.163362 O\n0.511196 0.956786 0.163366 O\n0.163298 0.163331 0.388051 O\n0.471938 0.030576 0.663545 O\n0.478525 0.478504 0.661792 O\n0.678351 0.167410 0.397862 O\n0.005649 0.005590 0.189069 O\n0.001614 0.001715 0.684984 O\n0.334704 0.334853 0.900870 O\n0.513047 0.512994 0.170424 O\n0.167371 0.678392 0.397869 O\n0.030594 0.471977 0.663567 O\n0.843847 0.328247 0.895805 O\n",
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"formula_full": "Li4 Ti3 Fe3 Ni2 O16",
"formula_reduced": "Li4Ti3Fe3(NiO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy_above_hull": 2.9137140107142856,
"spacegroup": 8
},
{
"id": "jvasp-97465",
"created_at": "2022-09-04T14:35:51.571330Z",
"updated_at": "2022-09-04T14:35:51.571352Z",
"structure_string": "Hg8 C4 N8 Cl8\n1.0\n7.820753 -0.026848 0.000000\n-2.299422 7.976796 0.000000\n0.000000 0.000000 9.036940\nHg C N Cl\n8 4 8 8\ndirect\n0.500000 0.500000 0.500000 Hg\n0.769011 0.891842 0.180223 Hg\n0.230989 0.108158 0.819777 Hg\n0.000000 0.500000 0.000000 Hg\n0.269011 0.891842 0.319777 Hg\n0.730989 0.108158 0.680223 Hg\n0.500000 0.500000 0.000000 Hg\n0.000000 0.500000 0.500000 Hg\n0.931383 0.137462 0.408862 C\n0.068617 0.862538 0.591138 C\n0.431383 0.137462 0.091138 C\n0.568617 0.862538 0.908862 C\n0.401960 0.233414 0.993443 N\n0.098040 0.766586 0.493443 N\n0.465063 0.038526 0.176844 N\n0.534937 0.961475 0.823156 N\n0.965063 0.038526 0.323156 N\n0.034937 0.961475 0.676844 N\n0.901959 0.233414 0.506557 N\n0.598040 0.766586 0.006557 N\n0.920217 0.196744 0.981141 Cl\n0.748152 0.511763 0.247826 Cl\n0.079783 0.803256 0.018859 Cl\n0.579783 0.803256 0.481141 Cl\n0.248152 0.511763 0.252174 Cl\n0.420217 0.196744 0.518859 Cl\n0.251848 0.488238 0.752174 Cl\n0.751848 0.488238 0.747826 Cl\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Hg",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Hg-N",
"density": 6.039541367937392,
"density_atomic": 0.04971524244355202,
"volume": 563.2075521263308,
"volume_molar": 12.113268414285006,
"formula_full": "Hg8 C4 N8 Cl8",
"formula_reduced": "Hg2C(NCl)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 2.1549691192857137,
"spacegroup": 14
},
{
"id": "jvasp-97608",
"created_at": "2022-09-04T14:35:48.640545Z",
"updated_at": "2022-09-04T14:35:48.640569Z",
"structure_string": "La8 Ni4 O16\n1.0\n5.363894 0.000000 -0.000000\n0.000000 5.363894 0.000000\n-0.000000 0.000000 13.023730\nLa Ni O\n8 4 16\ndirect\n0.995214 0.995214 0.362472 La\n0.995214 0.504785 0.862472 La\n0.495214 0.004785 0.137528 La\n0.004785 0.495214 0.137528 La\n0.004785 0.004785 0.637529 La\n0.495214 0.495214 0.637529 La\n0.504785 0.504785 0.362472 La\n0.504785 0.995214 0.862472 La\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.749999 0.749999 0.509271 O\n0.749999 0.749999 0.009271 O\n0.979339 0.979339 0.818055 O\n0.749999 0.249999 0.000000 O\n0.249999 0.749999 0.500000 O\n0.249999 0.749999 0.000000 O\n0.749999 0.249999 0.500000 O\n0.020661 0.020661 0.181944 O\n0.479339 0.020661 0.681944 O\n0.020661 0.479339 0.681944 O\n0.520658 0.979339 0.318055 O\n0.979339 0.520658 0.318055 O\n0.479339 0.479339 0.181944 O\n0.520658 0.520658 0.818055 O\n0.249999 0.249999 0.990729 O\n0.249999 0.249999 0.490729 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"La",
"Ni",
"O"
],
"chemical_system": "La-Ni-O",
"density": 7.0993396617756925,
"density_atomic": 0.0747243719536715,
"volume": 374.71040930741805,
"volume_molar": 8.059138675308876,
"formula_full": "La8 Ni4 O16",
"formula_reduced": "La2NiO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.9438937714285716,
"spacegroup": 138
}
]
}