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{
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"structure_string": "Cr4 P4 O16\n1.0\n4.699090 0.000000 0.000000\n-0.000000 5.628219 0.000000\n0.000000 0.000000 9.772233\nCr P O\n4 4 16\ndirect\n0.444743 0.750000 0.768977 Cr\n0.944743 0.250000 0.731022 Cr\n0.055257 0.750000 0.268977 Cr\n0.555257 0.250000 0.231022 Cr\n0.617523 0.750000 0.086202 P\n0.117523 0.250000 0.413798 P\n0.882477 0.750000 0.586202 P\n0.382477 0.250000 0.913798 P\n0.201408 0.750000 0.610828 O\n0.681756 0.750000 0.934151 O\n0.818244 0.750000 0.434151 O\n0.798592 0.250000 0.389171 O\n0.727850 0.537491 0.663950 O\n0.272150 0.462509 0.336050 O\n0.772150 0.537491 0.163950 O\n0.227850 0.462509 0.836050 O\n0.298592 0.750000 0.110828 O\n0.318244 0.250000 0.065849 O\n0.727850 0.962509 0.663950 O\n0.227850 0.037491 0.836050 O\n0.701409 0.250000 0.889171 O\n0.181756 0.250000 0.565849 O\n0.772150 0.962509 0.163950 O\n0.272150 0.037491 0.336050 O\n",
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{
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"structure_string": "Pb4 Se4 O16\n1.0\n7.020790 0.002585 0.000000\n-1.639631 7.006080 0.000000\n0.000000 0.000000 7.463274\nPb Se O\n4 4 16\ndirect\n0.402604 0.218287 0.148311 Pb\n0.597396 0.781714 0.851689 Pb\n0.902604 0.718287 0.351689 Pb\n0.097396 0.281714 0.648311 Pb\n0.880571 0.196195 0.163859 Se\n0.619430 0.303806 0.663859 Se\n0.119430 0.803806 0.836141 Se\n0.380571 0.696194 0.336141 Se\n0.484223 0.617587 0.156803 O\n0.015777 0.882414 0.656803 O\n0.515777 0.382414 0.843196 O\n0.984223 0.117587 0.343197 O\n0.285290 0.884279 0.293141 O\n0.449720 0.262167 0.503155 O\n0.050280 0.237833 0.003155 O\n0.680667 0.026018 0.109621 O\n0.819333 0.473983 0.609621 O\n0.319333 0.973983 0.890379 O\n0.180667 0.526018 0.390379 O\n0.785290 0.384279 0.206859 O\n0.714710 0.115722 0.706858 O\n0.214710 0.615722 0.793141 O\n0.949720 0.762168 0.996844 O\n0.550280 0.737833 0.496845 O\n",
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{
"id": "jvasp-59228",
"created_at": "2022-09-04T14:38:30.008052Z",
"updated_at": "2022-09-04T14:38:30.008067Z",
"structure_string": "V4 Te4 O16\n1.0\n0.000000 5.057316 0.020561\n4.947520 0.000000 0.000000\n0.000000 -3.600228 -12.241323\nV Te O\n4 4 16\ndirect\n0.389727 0.726845 0.932686 V\n0.610273 0.226845 0.567314 V\n0.610273 0.273155 0.067314 V\n0.389728 0.773155 0.432686 V\n0.175150 0.709428 0.666134 Te\n0.824850 0.209428 0.833866 Te\n0.824851 0.290572 0.333866 Te\n0.175150 0.790572 0.166134 Te\n0.743481 0.555147 0.017613 O\n0.256519 0.055147 0.482387 O\n0.366735 0.553031 0.567637 O\n0.633265 0.053031 0.932362 O\n0.633266 0.446969 0.432362 O\n0.366735 0.946969 0.067638 O\n0.439135 0.920077 0.298974 O\n0.060267 0.608285 0.336998 O\n0.560865 0.079923 0.701026 O\n0.439135 0.579923 0.798974 O\n0.743481 0.944853 0.517613 O\n0.939734 0.108286 0.163002 O\n0.939733 0.391714 0.663002 O\n0.060267 0.891714 0.836998 O\n0.560866 0.420077 0.201026 O\n0.256519 0.444853 0.982387 O\n",
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{
"id": "jvasp-44537",
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"updated_at": "2022-09-04T14:38:30.362343Z",
"structure_string": "K4 Sc2 P2 C2 O14\n1.0\n0.000000 5.615606 -0.004663\n6.854495 0.000000 0.000000\n0.000000 -0.156954 -9.769782\nK Sc P C O\n4 2 2 2 14\ndirect\n0.238284 0.477936 0.227981 K\n0.238284 0.022064 0.227981 K\n0.761717 0.522063 0.772018 K\n0.761717 0.977936 0.772018 K\n0.779519 0.749999 0.365891 Sc\n0.220482 0.250000 0.634108 Sc\n0.717411 0.250000 0.434106 P\n0.282590 0.749999 0.565893 P\n0.715351 0.749999 0.103033 C\n0.284651 0.250000 0.896967 C\n0.457012 0.250000 0.805734 O\n0.223847 0.936458 0.647828 O\n0.223847 0.563541 0.647828 O\n0.865485 0.250000 0.570186 O\n0.554460 0.749999 0.532026 O\n0.445541 0.250000 0.467974 O\n0.928792 0.749999 0.160141 O\n0.776154 0.436458 0.352171 O\n0.776154 0.063541 0.352171 O\n0.542989 0.749999 0.194265 O\n0.071210 0.250000 0.839859 O\n0.323999 0.250000 0.023250 O\n0.134517 0.749999 0.429813 O\n0.676002 0.749999 0.976749 O\n",
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{
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"created_at": "2022-09-04T14:38:09.399984Z",
"updated_at": "2022-09-04T14:38:09.400004Z",
"structure_string": "P8 N8 O8\n1.0\n4.498400 -0.005278 -0.000773\n-0.081151 7.065806 -0.008130\n-0.011853 -0.135215 9.503221\nP N O\n8 8 8\ndirect\n0.995490 0.990616 0.002110 P\n0.995280 0.759430 0.750376 P\n0.005582 0.988021 0.502827 P\n0.025774 0.752579 0.248209 P\n0.495413 0.481805 0.748732 P\n0.491838 0.495884 0.256658 P\n0.504285 0.263401 0.494187 P\n0.496633 0.268653 0.001763 P\n0.138897 0.888371 0.130049 N\n0.137547 0.869279 0.622549 N\n0.260381 0.635053 0.329143 N\n0.355003 0.380993 0.126144 N\n0.353312 0.365807 0.622591 N\n0.655110 0.366428 0.369885 N\n0.641276 0.376267 0.874096 N\n0.855453 0.872171 0.875946 N\n0.861049 0.880609 0.372928 O\n0.746863 0.117867 0.558509 O\n0.744921 0.128915 0.062068 O\n0.744073 0.621882 0.683863 O\n0.753322 0.630926 0.189244 O\n0.245200 0.621954 0.809780 O\n0.245228 0.127525 0.936119 O\n0.252084 0.115576 0.432230 O\n",
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{
"id": "jvasp-44759",
"created_at": "2022-09-04T14:38:09.395678Z",
"updated_at": "2022-09-04T14:38:09.395779Z",
"structure_string": "Li8 Co4 O12\n1.0\n3.097733 0.000000 0.000000\n0.000000 8.090218 -0.000000\n0.000000 -0.000000 9.760765\nLi Co O\n8 4 12\ndirect\n0.500000 0.593250 0.893106 Li\n0.000000 0.858495 0.790560 Li\n0.500000 0.358495 0.709440 Li\n0.000000 0.093250 0.606893 Li\n0.000000 0.906750 0.393107 Li\n0.500000 0.641505 0.290560 Li\n0.000000 0.141505 0.209440 Li\n0.500000 0.406750 0.106893 Li\n0.000000 0.366756 0.402435 Co\n0.500000 0.866756 0.097565 Co\n0.500000 0.133244 0.902435 Co\n0.000000 0.633244 0.597564 Co\n0.500000 0.654112 0.084346 O\n0.500000 0.900224 0.910383 O\n0.500000 0.345889 0.915653 O\n0.000000 0.619338 0.774719 O\n0.500000 0.119338 0.725280 O\n0.000000 0.845889 0.584346 O\n0.000000 0.400224 0.589616 O\n0.000000 0.599776 0.410384 O\n0.000000 0.154112 0.415653 O\n0.500000 0.880662 0.274719 O\n0.000000 0.380662 0.225280 O\n0.500000 0.099776 0.089616 O\n",
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{
"id": "jvasp-20849",
"created_at": "2022-09-04T14:38:29.295352Z",
"updated_at": "2022-09-04T14:38:29.295382Z",
"structure_string": "Ba4 S4 O16\n1.0\n5.480957 0.000000 0.000000\n0.000000 7.192027 0.000000\n0.000000 0.000000 8.927816\nBa S O\n4 4 16\ndirect\n0.250000 0.842010 0.684338 Ba\n0.750000 0.157990 0.315662 Ba\n0.750000 0.342010 0.815662 Ba\n0.250000 0.657990 0.184338 Ba\n0.250000 0.309894 0.563244 S\n0.750000 0.690106 0.436756 S\n0.750000 0.809894 0.936756 S\n0.250000 0.190106 0.063244 S\n0.750000 0.949472 0.814295 O\n0.250000 0.050528 0.185706 O\n0.250000 0.104229 0.913657 O\n0.750000 0.895771 0.086343 O\n0.750000 0.604229 0.586344 O\n0.250000 0.395771 0.413657 O\n0.029530 0.311221 0.079984 O\n0.970470 0.688779 0.920017 O\n0.970470 0.811221 0.420017 O\n0.470470 0.188779 0.579984 O\n0.750000 0.550528 0.314295 O\n0.470470 0.311221 0.079984 O\n0.029530 0.188779 0.579984 O\n0.529531 0.811221 0.420017 O\n0.529531 0.688779 0.920017 O\n0.250000 0.449472 0.685706 O\n",
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{
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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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"structure_string": "Ba4 Ho2 B4 Cl2 O12\n1.0\n0.000000 6.450659 0.035430\n5.335652 0.000000 0.000000\n0.000000 -1.238916 -11.230040\nBa Ho B Cl O\n4 2 4 2 12\ndirect\n0.908359 0.250000 0.294846 Ba\n0.658772 0.250000 0.925542 Ba\n0.341228 0.750000 0.074458 Ba\n0.091641 0.750000 0.705154 Ba\n0.652332 0.250000 0.586072 Ho\n0.347667 0.750000 0.413928 Ho\n0.789661 0.750000 0.427623 B\n0.623003 0.750000 0.773085 B\n0.376997 0.250000 0.226915 B\n0.210339 0.250000 0.572377 B\n0.149002 0.250000 0.912801 Cl\n0.850998 0.750000 0.087199 Cl\n0.707843 0.972223 0.736124 O\n0.292157 0.472224 0.263876 O\n0.674529 0.530758 0.435040 O\n0.325470 0.469241 0.564960 O\n0.475761 0.750000 0.852745 O\n0.674529 0.969241 0.435040 O\n0.325470 0.030758 0.564960 O\n0.524238 0.250000 0.147255 O\n0.993247 0.750000 0.407121 O\n0.292157 0.027776 0.263876 O\n0.006753 0.250000 0.592879 O\n0.707843 0.527776 0.736124 O\n",
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{
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"updated_at": "2022-09-04T14:38:09.256206Z",
"structure_string": "Li4 V4 F16\n1.0\n0.000000 7.251101 -0.021095\n4.971560 0.000000 0.000000\n0.000000 -1.556457 -7.297494\nLi V F\n4 4 16\ndirect\n0.337979 0.250876 0.641419 Li\n0.837979 0.249124 0.641419 Li\n0.162020 0.750876 0.358580 Li\n0.662020 0.749123 0.358580 Li\n0.182992 0.745774 0.816657 V\n0.682992 0.754226 0.816657 V\n0.317007 0.245774 0.183342 V\n0.817007 0.254226 0.183342 V\n0.566162 0.411901 0.188167 F\n0.917644 0.573394 0.305157 F\n0.066162 0.088099 0.188167 F\n0.417644 0.926606 0.305158 F\n0.806370 0.079266 0.409258 F\n0.306370 0.420734 0.409258 F\n0.693630 0.579266 0.590741 F\n0.082356 0.426606 0.694841 F\n0.582356 0.073394 0.694841 F\n0.933837 0.911901 0.811832 F\n0.194702 0.566991 0.053868 F\n0.433838 0.588099 0.811832 F\n0.805298 0.433009 0.946131 F\n0.305298 0.066991 0.946131 F\n0.193630 0.920734 0.590741 F\n0.694702 0.933009 0.053868 F\n",
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{
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"created_at": "2022-09-04T14:38:08.791194Z",
"updated_at": "2022-09-04T14:38:08.791227Z",
"structure_string": "Pr6 Si2 Ag2 Se14\n1.0\n5.390671 -9.336917 -0.000000\n5.390671 9.336917 -0.000000\n-0.000000 0.000000 6.077634\nPr Si Ag Se\n6 2 2 14\ndirect\n0.642393 0.873733 0.259870 Pr\n0.873733 0.231339 0.759869 Pr\n0.768661 0.642393 0.759869 Pr\n0.231339 0.357606 0.259870 Pr\n0.126267 0.768661 0.259870 Pr\n0.357606 0.126267 0.759869 Pr\n0.333333 0.666667 0.672514 Si\n0.666667 0.333333 0.172515 Si\n0.000000 0.000000 0.797746 Ag\n0.000000 0.000000 0.297746 Ag\n0.094950 0.824510 0.773999 Se\n0.270442 0.094950 0.273999 Se\n0.666667 0.333333 0.546131 Se\n0.333333 0.666667 0.046132 Se\n0.585683 0.108118 0.022713 Se\n0.477565 0.585682 0.522713 Se\n0.108118 0.522435 0.522713 Se\n0.729558 0.905049 0.773999 Se\n0.522435 0.414317 0.022713 Se\n0.414317 0.891882 0.522713 Se\n0.175490 0.270442 0.773999 Se\n0.891882 0.477565 0.022713 Se\n0.905049 0.175490 0.273999 Se\n0.824509 0.729558 0.273999 Se\n",
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"formula_reduced": "Pr3SiAgSe7",
"formula_anonymous": "ABC3D7",
"energy_above_hull": 1.6803307480555554,
"spacegroup": 173
},
{
"id": "jvasp-152",
"created_at": "2022-09-04T14:38:09.259287Z",
"updated_at": "2022-09-04T14:38:09.259310Z",
"structure_string": "Si8 P16\n1.0\n3.479872 0.000000 0.000000\n0.000000 9.945997 0.000000\n0.000000 0.000000 14.479183\nSi P\n8 16\ndirect\n0.000000 0.589442 0.852555 Si\n0.000000 0.410559 0.147445 Si\n0.000000 0.089442 0.647445 Si\n0.000000 0.910559 0.352555 Si\n0.500000 0.806640 0.733784 Si\n0.500000 0.193360 0.266216 Si\n0.500000 0.306640 0.766216 Si\n0.500000 0.693360 0.233784 Si\n0.500000 0.047249 0.388408 P\n0.500000 0.952751 0.611592 P\n0.500000 0.610612 0.386886 P\n0.500000 0.389388 0.613114 P\n0.500000 0.110612 0.113114 P\n0.500000 0.889388 0.886886 P\n0.000000 0.728628 0.450663 P\n0.000000 0.834823 0.204387 P\n0.000000 0.228628 0.049337 P\n0.000000 0.771372 0.950663 P\n0.500000 0.452751 0.888408 P\n0.000000 0.165177 0.795613 P\n0.000000 0.334823 0.295613 P\n0.000000 0.665177 0.704387 P\n0.000000 0.271372 0.549337 P\n0.500000 0.547250 0.111592 P\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Si",
"P"
],
"chemical_system": "P-Si",
"density": 2.3866309658013756,
"density_atomic": 0.04789118587152256,
"volume": 501.13605589940244,
"volume_molar": 12.574632785572623,
"formula_full": "Si8 P16",
"formula_reduced": "SiP2",
"formula_anonymous": "AB2",
"energy_above_hull": 2.642929866666667,
"spacegroup": 55
}
]
}