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{
"id": "jvasp-27242",
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{
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"structure_string": "P4 H32 N8 O14\n1.0\n5.677690 3.255584 -1.497860\n-5.677690 3.255584 1.497860\n0.000789 0.000000 13.618768\nP H N O\n4 32 8 14\ndirect\n0.264262 0.448927 0.651274 P\n0.448927 0.264262 0.848727 P\n0.735737 0.551072 0.348727 P\n0.551072 0.735737 0.151274 P\n0.036921 0.356450 0.358459 H\n0.356450 0.036921 0.141541 H\n0.006043 0.927603 0.618824 H\n0.927603 0.006042 0.881177 H\n0.993956 0.072396 0.381177 H\n0.072396 0.993956 0.118823 H\n0.131848 0.250659 0.474789 H\n0.643549 0.963078 0.858459 H\n0.250659 0.131848 0.025211 H\n0.727292 0.691495 0.623811 H\n0.691495 0.727292 0.876190 H\n0.272707 0.308504 0.376189 H\n0.308504 0.272706 0.123811 H\n0.749340 0.868150 0.974790 H\n0.963078 0.643549 0.641541 H\n0.868151 0.749340 0.525211 H\n0.421514 0.778163 0.449934 H\n0.536076 0.956436 0.612914 H\n0.956437 0.536076 0.887086 H\n0.463923 0.043562 0.387086 H\n0.043562 0.463923 0.112914 H\n0.504893 0.131412 0.673084 H\n0.131412 0.504893 0.826916 H\n0.778163 0.421514 0.050066 H\n0.495106 0.868587 0.326916 H\n0.868587 0.495106 0.173084 H\n0.778713 0.221746 0.650143 H\n0.221746 0.778712 0.849857 H\n0.221286 0.778253 0.349857 H\n0.778253 0.221286 0.150143 H\n0.578485 0.221836 0.550067 H\n0.221836 0.578484 0.949934 H\n0.107976 0.249012 0.395625 N\n0.750987 0.892023 0.895625 N\n0.249012 0.107976 0.104375 N\n0.892023 0.750987 0.604375 N\n0.401187 0.866881 0.378542 N\n0.133118 0.598812 0.878542 N\n0.598812 0.133117 0.621458 N\n0.866881 0.401187 0.121458 N\n0.446995 0.067453 0.808383 O\n0.067453 0.446995 0.691617 O\n0.323881 0.587635 0.083337 O\n0.587635 0.323880 0.416663 O\n0.676118 0.412363 0.916664 O\n0.412364 0.676118 0.583337 O\n0.774234 0.821963 0.104484 O\n0.225765 0.178036 0.895516 O\n0.178036 0.225765 0.604484 O\n0.537403 0.537403 0.250000 O\n0.462596 0.462596 0.750000 O\n0.932546 0.553003 0.308383 O\n0.821963 0.774234 0.395516 O\n0.553003 0.932546 0.191617 O\n",
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{
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"created_at": "2022-09-04T14:38:36.137118Z",
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"structure_string": "Te6 Pd20\n1.0\n7.733847 0.000000 4.465138\n2.577949 7.291540 4.465138\n0.000000 0.000000 8.930277\nTe Pd\n6 20\ndirect\n0.625000 0.125000 0.625000 Te\n0.625000 0.625000 0.125000 Te\n0.625000 0.625000 0.625000 Te\n0.250000 0.250000 0.250000 Te\n0.000000 0.000000 0.000000 Te\n0.125000 0.625000 0.625000 Te\n0.507529 0.992472 0.507529 Pd\n0.992472 0.507528 0.992472 Pd\n0.992472 0.507528 0.507529 Pd\n0.507529 0.507528 0.992472 Pd\n0.992472 0.992472 0.507529 Pd\n0.507529 0.992472 0.992472 Pd\n0.742472 0.257528 0.742472 Pd\n0.365933 0.365932 0.365933 Pd\n0.742472 0.742472 0.257529 Pd\n0.257529 0.257528 0.742472 Pd\n0.742472 0.257528 0.257529 Pd\n0.884068 0.347796 0.884068 Pd\n0.347796 0.884068 0.884068 Pd\n0.884068 0.884068 0.347796 Pd\n0.884068 0.884068 0.884068 Pd\n0.365933 0.902204 0.365933 Pd\n0.902204 0.365932 0.365933 Pd\n0.365933 0.365932 0.902204 Pd\n0.257529 0.742472 0.742472 Pd\n0.257529 0.742472 0.257529 Pd\n",
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{
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"structure_string": "Cu2 Bi2 P4 Se12\n1.0\n6.613762 -0.000000 -0.000000\n-3.306880 5.727685 0.000000\n-0.000000 0.000000 13.294790\nCu Bi P Se\n2 2 4 12\ndirect\n0.000000 0.000000 0.750000 Cu\n0.000000 0.000000 0.250000 Cu\n0.333333 0.666668 0.750000 Bi\n0.666667 0.333333 0.250000 Bi\n0.666667 0.333333 0.836424 P\n0.666667 0.333333 0.663576 P\n0.333333 0.666668 0.163576 P\n0.333333 0.666668 0.336424 P\n0.296816 0.325691 0.118270 Se\n0.971123 0.674310 0.618270 Se\n0.028877 0.703185 0.118270 Se\n0.703185 0.674310 0.881730 Se\n0.325691 0.028877 0.881730 Se\n0.703184 0.028877 0.618270 Se\n0.971123 0.296816 0.881730 Se\n0.028877 0.325691 0.381730 Se\n0.325691 0.296816 0.618270 Se\n0.674309 0.971124 0.118270 Se\n0.296816 0.971124 0.381730 Se\n0.674309 0.703185 0.381730 Se\n",
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{
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"created_at": "2022-09-04T14:38:10.621719Z",
"updated_at": "2022-09-04T14:38:10.621742Z",
"structure_string": "Sr12 Ga2 N10\n1.0\n3.341383 -5.787447 0.000000\n3.341383 5.787447 -0.000000\n-0.000000 0.000000 13.022189\nSr Ga N\n12 2 10\ndirect\n0.594213 0.594213 0.876166 Sr\n0.594213 0.594213 0.623834 Sr\n-0.000000 0.405786 0.623834 Sr\n-0.000000 0.594214 0.123834 Sr\n0.405786 0.405786 0.123834 Sr\n0.594214 -0.000000 0.376166 Sr\n0.594214 -0.000000 0.123834 Sr\n0.405786 -0.000000 0.623834 Sr\n-0.000000 0.594214 0.376166 Sr\n-0.000000 0.405786 0.876166 Sr\n0.405786 -0.000000 0.876166 Sr\n0.405786 0.405786 0.376166 Sr\n0.000000 0.000000 0.750000 Ga\n0.000000 0.000000 0.250000 Ga\n0.666667 0.333332 0.000000 N\n0.286311 -0.000000 0.250000 N\n0.333332 0.666667 0.000000 N\n0.286310 0.286310 0.750000 N\n0.713689 0.713689 0.250000 N\n-0.000000 0.286311 0.250000 N\n0.713689 -0.000001 0.750000 N\n0.666667 0.333332 0.500000 N\n-0.000001 0.713689 0.750000 N\n0.333332 0.666667 0.500000 N\n",
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{
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"created_at": "2022-09-04T14:38:31.078515Z",
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"structure_string": "K6 Te6\n1.0\n4.743954 -8.216770 -0.000000\n4.743954 8.216770 -0.000000\n0.000000 -0.000000 6.460991\nK Te\n6 6\ndirect\n0.654872 -0.000000 0.000000 K\n0.345128 0.345128 0.000000 K\n-0.000000 0.654872 0.000000 K\n0.321730 -0.000000 0.500000 K\n0.678269 0.678269 0.500000 K\n-0.000000 0.321730 0.500000 K\n0.000000 0.000000 0.220320 Te\n0.000000 0.000000 0.779680 Te\n0.333333 0.666667 0.277619 Te\n0.333333 0.666667 0.722381 Te\n0.666667 0.333333 0.722381 Te\n0.666667 0.333333 0.277619 Te\n",
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{
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"created_at": "2022-09-04T14:36:15.909851Z",
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"structure_string": "Rb2 V6 Se4 O24\n1.0\n7.146013 -0.000001 0.000000\n-3.573005 6.188630 -0.000000\n0.000000 0.000000 11.395590\nRb V Se O\n2 6 4 24\ndirect\n0.666667 0.333333 0.031157 Rb\n0.333332 0.666667 0.531157 Rb\n0.789899 0.123623 0.709270 V\n0.666275 0.789900 0.209270 V\n0.876377 0.666276 0.709270 V\n0.210100 0.876378 0.209270 V\n0.123622 0.333724 0.209270 V\n0.333724 0.210101 0.709270 V\n0.666667 0.333333 0.477527 Se\n0.333332 0.666667 0.977527 Se\n0.000000 0.000000 0.435852 Se\n0.000000 0.000000 0.935852 Se\n0.119205 0.866056 0.368986 O\n0.880794 0.133944 0.868986 O\n0.746849 0.880794 0.368986 O\n0.133944 0.253150 0.368986 O\n0.866055 0.746850 0.868986 O\n0.253150 0.119206 0.868986 O\n0.748183 0.875513 0.676381 O\n0.216051 0.414764 0.043476 O\n0.872670 0.748184 0.176381 O\n0.875512 0.127330 0.176381 O\n0.124487 0.872671 0.676381 O\n0.127329 0.251816 0.676381 O\n0.251815 0.124487 0.176381 O\n0.540151 0.081113 0.735946 O\n0.585236 0.801287 0.043476 O\n0.459037 0.540151 0.235946 O\n0.918886 0.459037 0.735946 O\n0.540962 0.459849 0.735946 O\n0.459848 0.918887 0.235946 O\n0.198713 0.783949 0.043476 O\n0.414763 0.198714 0.543476 O\n0.783948 0.585236 0.543476 O\n0.081113 0.540963 0.235946 O\n0.801286 0.216051 0.543476 O\n",
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"created_at": "2022-09-04T14:37:48.714991Z",
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"structure_string": "Fe2 Te2 Cl14\n1.0\n6.422347 0.042119 -0.035043\n1.019084 8.225891 -0.024348\n2.158822 0.572407 9.535276\nFe Te Cl\n2 2 14\ndirect\n0.497642 0.116658 0.120268 Fe\n0.759678 0.542698 0.566994 Fe\n0.945643 0.500326 0.090593 Te\n0.191383 0.929638 0.548702 Te\n0.318980 0.176871 0.576273 Cl\n0.731038 0.336503 0.715274 Cl\n0.659975 0.485804 0.373914 Cl\n0.552319 0.757707 0.663526 Cl\n0.098733 0.598564 0.508929 Cl\n0.645937 0.622980 0.001361 Cl\n0.059196 0.748151 0.134196 Cl\n0.975018 0.918141 0.775746 Cl\n0.401074 0.047259 0.938880 Cl\n0.489650 0.905835 0.277854 Cl\n0.290453 0.329063 0.220002 Cl\n0.837433 0.171428 0.066349 Cl\n0.178759 0.475475 0.869911 Cl\n0.914086 0.046002 0.433635 Cl\n",
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{
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"created_at": "2022-09-04T14:37:03.912120Z",
"updated_at": "2022-09-04T14:37:03.912141Z",
"structure_string": "Rb3 Sb2 Br9\n1.0\n3.883092 -6.725713 -0.000000\n3.883092 6.725713 0.000000\n0.000000 0.000000 9.650579\nRb Sb Br\n3 2 9\ndirect\n0.000000 0.000000 0.000000 Rb\n0.666667 0.333333 0.332950 Rb\n0.333333 0.666667 0.667050 Rb\n0.666667 0.333333 0.806440 Sb\n0.333333 0.666667 0.193560 Sb\n0.835506 0.671013 0.657908 Br\n0.835506 0.164493 0.657908 Br\n0.328986 0.164493 0.657908 Br\n0.671013 0.835506 0.342092 Br\n0.164493 0.835506 0.342092 Br\n0.500000 0.000000 0.000000 Br\n0.500000 0.500000 0.000000 Br\n0.000000 0.500000 0.000000 Br\n0.164493 0.328986 0.342092 Br\n",
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{
"id": "jvasp-37494",
"created_at": "2022-09-04T14:38:05.482652Z",
"updated_at": "2022-09-04T14:38:05.482674Z",
"structure_string": "Sm6 Sb8 Au6\n1.0\n-5.013880 5.013884 5.013884\n5.013884 -5.013880 5.013884\n5.013884 5.013884 -5.013880\nSm Sb Au\n6 8 6\ndirect\n0.250000 0.625000 0.374999 Sm\n0.749999 0.874999 0.124998 Sm\n0.374999 0.250000 0.625000 Sm\n0.625000 0.374999 0.250000 Sm\n0.124998 0.749999 0.874999 Sm\n0.874999 0.124998 0.749999 Sm\n0.822208 0.499999 -0.000001 Sb\n-0.000001 0.822208 0.499999 Sb\n0.499999 -0.000001 0.822208 Sb\n0.677790 0.677790 0.677790 Sb\n-0.000000 0.322210 0.499999 Sb\n0.322210 0.499999 -0.000000 Sb\n0.499999 -0.000000 0.322210 Sb\n0.177790 0.177790 0.177790 Sb\n0.249998 0.124998 0.874999 Au\n0.750000 0.374999 0.624999 Au\n0.874999 0.249998 0.124998 Au\n0.124998 0.874999 0.249998 Au\n0.624999 0.750000 0.374999 Au\n0.374999 0.624999 0.750000 Au\n",
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{
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"created_at": "2022-09-04T14:37:00.032701Z",
"updated_at": "2022-09-04T14:37:00.032730Z",
"structure_string": "Yb10 Pb6\n1.0\n9.309505 -0.000000 0.000000\n-4.654752 8.062267 -0.000000\n-0.000000 -0.000000 6.717387\nYb Pb\n10 6\ndirect\n0.000000 0.727432 0.750000 Yb\n0.727432 0.727432 0.250000 Yb\n0.272568 0.272568 0.750000 Yb\n0.727432 0.000000 0.750000 Yb\n0.333333 0.666667 0.500000 Yb\n0.272568 0.000000 0.250000 Yb\n0.000000 0.272568 0.250000 Yb\n0.666667 0.333333 0.500000 Yb\n0.333333 0.666667 0.000000 Yb\n0.666667 0.333333 0.000000 Yb\n0.383164 0.383164 0.250000 Pb\n0.000000 0.383164 0.750000 Pb\n0.616836 0.616836 0.750000 Pb\n0.000000 0.616836 0.250000 Pb\n0.616836 0.000000 0.250000 Pb\n0.383164 0.000000 0.750000 Pb\n",
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],
"chemical_system": "Pb-Yb",
"density": 9.793716085064965,
"density_atomic": 0.031734805944643146,
"volume": 504.17828386629253,
"volume_molar": 18.976453709862817,
"formula_full": "Yb10 Pb6",
"formula_reduced": "Yb5Pb3",
"formula_anonymous": "A3B5",
"energy_above_hull": 0.0374074999999999,
"spacegroup": 193
},
{
"id": "jvasp-97867",
"created_at": "2022-09-04T14:36:04.289974Z",
"updated_at": "2022-09-04T14:36:04.290011Z",
"structure_string": "K4 Nb11 Al2 O20 F1\n1.0\n7.715780 0.000000 -4.404432\n-2.514201 7.294660 -4.404432\n-0.000582 -0.000815 8.959534\nK Nb Al O F\n4 11 2 20 1\ndirect\n0.500000 0.808217 0.000000 K\n0.191783 0.500000 0.000000 K\n0.808217 0.500000 0.000000 K\n0.500000 0.191783 0.000000 K\n0.324236 0.000728 0.324965 Nb\n0.316447 0.316446 0.632893 Nb\n0.000000 0.000000 0.000000 Nb\n0.000728 0.324236 0.324965 Nb\n0.324236 0.324236 0.324965 Nb\n0.683553 0.683553 0.367107 Nb\n0.000728 0.000728 0.324965 Nb\n0.675764 0.675763 0.675035 Nb\n0.999272 0.675763 0.675035 Nb\n0.675764 0.999271 0.675035 Nb\n0.999272 0.999271 0.675035 Nb\n0.250000 0.750000 0.500000 Al\n0.750000 0.250000 0.500000 Al\n0.170332 0.170332 0.000000 O\n0.834239 0.494555 0.668478 O\n0.165761 0.826078 0.331522 O\n0.173922 0.834239 0.668478 O\n0.165761 0.505444 0.331522 O\n0.839061 0.839060 0.347115 O\n0.491945 0.491945 0.652885 O\n0.494556 0.834239 0.668478 O\n0.160940 0.491945 0.652885 O\n0.508055 0.839060 0.347115 O\n0.839061 0.508054 0.347115 O\n0.829668 0.170332 0.000000 O\n0.829668 0.829668 0.000000 O\n0.508055 0.508054 0.347115 O\n0.160940 0.160939 0.652885 O\n0.505445 0.165761 0.331522 O\n0.826078 0.165761 0.331522 O\n0.834239 0.173922 0.668477 O\n0.491945 0.160939 0.652885 O\n0.170332 0.829668 0.000000 O\n0.500000 0.500000 0.000000 F\n",
"nsites": 38,
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"elements": [
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],
"chemical_system": "Al-F-K-Nb-O",
"density": 5.174747721269667,
"density_atomic": 0.07536349245921883,
"volume": 504.2229169589347,
"volume_molar": 7.990793106169727,
"formula_full": "K4 Nb11 Al2 O20 F1",
"formula_reduced": "K4Nb11Al2O20F",
"formula_anonymous": "AB2C4D11E20",
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}
]
}