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{
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{
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"structure_string": "Sr1 Ca1 Y1 Nb1 O6\n1.0\n-0.000000 -4.203657 -4.203657\n4.203657 -0.000000 -4.203657\n4.203657 -4.203657 -0.000000\nSr Ca Y Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Y\n0.000000 -0.000000 0.000000 Nb\n0.762109 0.237891 0.237891 O\n0.237891 0.762109 0.762109 O\n0.762109 0.237891 0.762109 O\n0.237891 0.762109 0.237891 O\n0.762109 0.762109 0.237891 O\n0.237891 0.237891 0.762109 O\n",
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{
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"structure_string": "Ba2 Li3 Y3 W8 O32\n1.0\n5.259666 0.000000 0.000000\n2.594550 6.437808 0.000000\n0.798167 0.209383 19.373077\nBa Li Y W O\n2 3 3 8 32\ndirect\n0.466751 0.068666 0.764570 Ba\n0.531761 0.932115 0.239052 Ba\n0.194517 0.637062 0.757800 Li\n0.808522 0.359846 0.243226 Li\n0.350907 0.290722 0.963325 Li\n0.358082 0.289822 0.533184 Y\n0.653081 0.705565 0.028610 Y\n0.641463 0.710330 0.468225 Y\n0.075020 0.880516 0.906817 W\n0.041599 0.873903 0.595582 W\n0.924611 0.120956 0.091009 W\n0.958422 0.124653 0.404979 W\n0.759523 0.483113 0.851871 W\n0.758830 0.489845 0.650318 W\n0.243497 0.512404 0.149018 W\n0.242243 0.509950 0.350626 W\n0.776183 0.955663 0.966715 O\n0.274030 0.958955 0.536946 O\n0.233163 0.027384 0.036176 O\n0.725432 0.039695 0.462680 O\n0.477092 0.712296 0.820924 O\n0.791845 0.734858 0.669728 O\n0.517370 0.281913 0.180225 O\n0.208184 0.266971 0.329388 O\n0.910036 0.532705 0.930255 O\n0.568237 0.523886 0.567935 O\n0.080411 0.480707 0.071641 O\n0.434449 0.475426 0.432415 O\n0.009964 0.417598 0.778372 O\n0.556433 0.408915 0.711934 O\n0.986266 0.584937 0.220371 O\n0.440245 0.590284 0.287422 O\n0.173263 0.101443 0.890977 O\n0.723089 0.099238 0.602979 O\n0.806221 0.904261 0.107302 O\n0.278068 0.900242 0.396326 O\n0.345839 0.673072 0.954068 O\n0.011987 0.659154 0.542108 O\n0.667980 0.347199 0.048866 O\n0.990586 0.339706 0.457389 O\n0.943394 0.831937 0.825479 O\n0.225289 0.827777 0.674129 O\n0.052390 0.165733 0.173331 O\n0.776713 0.172075 0.325904 O\n0.602008 0.294246 0.864785 O\n0.103686 0.298924 0.631699 O\n0.405423 0.703085 0.135133 O\n0.895896 0.700246 0.368185 O\n",
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"formula_full": "Ba2 Li3 Y3 W8 O32",
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{
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"created_at": "2022-09-04T14:40:36.412116Z",
"structure_string": "Gd3 Al9 B12 O36\n1.0\n4.696490 3.646057 0.000000\n-4.696490 3.646057 0.000000\n0.000000 0.201063 16.338766\nGd Al B O\n3 9 12 36\ndirect\n0.831652 0.828305 0.168113 Gd\n0.171695 0.168348 0.831887 Gd\n0.930935 0.069065 0.500000 Gd\n0.020066 0.572335 0.981492 Al\n0.344641 0.913683 0.647762 Al\n0.378220 0.621780 0.500000 Al\n0.086317 0.655359 0.352238 Al\n0.427665 0.979934 0.018508 Al\n0.754954 0.320360 0.685438 Al\n0.679640 0.245046 0.314562 Al\n0.388725 0.277054 0.165670 Al\n0.722946 0.611275 0.834330 Al\n0.649731 0.090426 0.852248 B\n0.856780 0.549550 0.518473 B\n0.271088 0.394900 0.663266 B\n0.500812 0.499188 0.000000 B\n0.314904 0.755807 0.185435 B\n0.909574 0.350269 0.147752 B\n0.828850 0.838760 0.669760 B\n0.244193 0.685096 0.814565 B\n0.944589 0.055411 0.000000 B\n0.161240 0.171150 0.330240 B\n0.450450 0.143220 0.481527 B\n0.605100 0.728912 0.336734 B\n0.776441 0.635705 0.715854 O\n0.737496 0.984713 0.042229 O\n0.401315 0.675154 0.382326 O\n0.364536 0.954853 0.136440 O\n0.400396 0.551974 0.825617 O\n0.470023 0.062955 0.907698 O\n0.030641 0.905452 0.623343 O\n0.316536 0.298199 0.493873 O\n0.450677 0.300267 0.049267 O\n0.699733 0.549323 0.950733 O\n0.785331 0.935910 0.841379 O\n0.448026 0.599604 0.174383 O\n0.711021 0.304360 0.197140 O\n0.937045 0.529977 0.092302 O\n0.750859 0.578292 0.332221 O\n0.701801 0.683464 0.506127 O\n0.271687 0.864676 0.759065 O\n0.064090 0.214669 0.158621 O\n0.629548 0.172888 0.425794 O\n0.352549 0.647451 0.000000 O\n0.056462 0.595327 0.469759 O\n0.672224 0.931327 0.290874 O\n0.015287 0.262504 0.957771 O\n0.404673 0.943538 0.530241 O\n0.364295 0.223559 0.284146 O\n0.015475 0.321972 0.334360 O\n0.678028 0.984525 0.665640 O\n0.094548 0.969359 0.376657 O\n0.827112 0.370452 0.574206 O\n0.695640 0.288979 0.802860 O\n0.421708 0.249141 0.667779 O\n0.068673 0.327776 0.709126 O\n0.092849 0.907151 0.000000 O\n0.324846 0.598685 0.617674 O\n0.135324 0.728313 0.240935 O\n0.045147 0.635464 0.863560 O\n",
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{
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"structure_string": "Cs2 Ti6 Si4 P12 O50\n1.0\n4.181378 -7.242358 0.000000\n4.181378 7.242358 0.000000\n0.000000 0.000000 17.528521\nCs Ti Si P O\n2 6 4 12 50\ndirect\n0.333333 0.666667 0.250000 Cs\n0.666667 0.333333 0.750000 Cs\n0.333333 0.666667 0.022324 Ti\n0.333333 0.666667 0.477676 Ti\n0.666667 0.333333 0.977676 Ti\n0.666667 0.333333 0.522324 Ti\n0.666667 0.333333 0.250000 Ti\n0.333333 0.666667 0.750000 Ti\n0.000000 0.000000 0.091334 Si\n0.000000 0.000000 0.408666 Si\n0.000000 0.000000 0.908666 Si\n0.000000 0.000000 0.591334 Si\n0.384066 0.332238 0.109152 P\n0.667762 0.051829 0.109152 P\n0.948171 0.615934 0.109152 P\n0.667762 0.615934 0.390848 P\n0.948171 0.332238 0.390848 P\n0.384066 0.051829 0.390848 P\n0.615934 0.667762 0.890848 P\n0.332238 0.948171 0.890848 P\n0.051829 0.384066 0.890848 P\n0.332238 0.384066 0.609152 P\n0.051829 0.667762 0.609152 P\n0.615934 0.948171 0.609152 P\n0.117975 0.599780 0.089557 O\n0.400220 0.518196 0.089557 O\n0.481804 0.882025 0.089557 O\n0.400220 0.882025 0.410443 O\n0.481804 0.599780 0.410443 O\n0.117975 0.518196 0.410443 O\n0.882025 0.400220 0.910443 O\n0.599780 0.481804 0.910443 O\n0.518196 0.117975 0.910443 O\n0.599780 0.117975 0.589557 O\n0.518196 0.400220 0.589557 O\n0.882025 0.481804 0.589557 O\n0.807650 0.253405 0.456073 O\n0.746595 0.554246 0.456073 O\n0.445754 0.192350 0.456073 O\n0.746595 0.192350 0.043927 O\n0.445754 0.253405 0.043927 O\n0.807650 0.554246 0.043927 O\n0.192350 0.746595 0.543927 O\n0.253405 0.445754 0.543927 O\n0.554246 0.807650 0.543927 O\n0.253405 0.807650 0.956073 O\n0.554246 0.746595 0.956073 O\n0.192350 0.445754 0.956073 O\n0.478836 0.345784 0.185261 O\n0.654216 0.133053 0.185261 O\n0.866947 0.521164 0.185261 O\n0.654216 0.521164 0.314739 O\n0.866947 0.345784 0.314739 O\n0.478836 0.133053 0.314739 O\n0.521164 0.654216 0.814739 O\n0.345784 0.866947 0.814739 O\n0.133053 0.478836 0.814739 O\n0.345784 0.478836 0.685261 O\n0.133053 0.654216 0.685261 O\n0.521164 0.866947 0.685261 O\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.022194 0.829972 0.124720 O\n0.170028 0.192223 0.124720 O\n0.807777 0.977806 0.124720 O\n0.170028 0.977806 0.375280 O\n0.807777 0.829972 0.375280 O\n0.022194 0.192223 0.375280 O\n0.977806 0.170028 0.875280 O\n0.829972 0.807777 0.875280 O\n0.192223 0.022194 0.875280 O\n0.829972 0.022194 0.624720 O\n0.192223 0.170028 0.624720 O\n0.977806 0.807777 0.624720 O\n",
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{
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{
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"structure_string": "Ba1 Sm5 Al3 Si9 N20 O1\n1.0\n6.185122 0.000000 0.000000\n0.050386 9.574334 0.000000\n0.025200 4.779596 8.297099\nBa Sm Al Si N O\n1 5 3 9 20 1\ndirect\n0.000681 0.998805 0.002819 Ba\n0.496052 0.335043 0.334901 Sm\n0.503333 0.664070 0.668011 Sm\n0.501473 0.249297 0.750554 Sm\n0.495139 0.750019 0.001198 Sm\n0.501333 0.000154 0.248943 Sm\n0.255371 0.007758 0.606791 Al\n0.254657 0.606504 0.387538 Al\n0.744073 0.392609 0.993653 Al\n0.992662 0.285226 0.530932 Si\n0.997123 0.531376 0.183707 Si\n0.987536 0.180992 0.284815 Si\n0.007466 0.818783 0.466253 Si\n0.002255 0.469045 0.714935 Si\n0.011871 0.714969 0.818450 Si\n0.249512 0.391489 0.008370 Si\n0.749819 0.607909 0.399610 Si\n0.749180 0.991212 0.609367 Si\n0.513811 0.002154 0.509773 N\n0.513814 0.509482 0.487184 N\n0.485496 0.491019 0.995381 N\n0.249796 0.213249 0.577042 N\n0.250935 0.577142 0.212960 N\n0.243552 0.221726 0.199876 N\n0.754380 0.777047 0.420832 N\n0.747810 0.422220 0.789600 N\n0.755347 0.799443 0.779413 N\n0.990903 0.479795 0.520209 N\n0.003219 0.519595 0.000214 N\n0.990951 0.999629 0.481132 N\n0.791903 0.150599 0.646401 N\n0.792230 0.645389 0.202449 N\n0.790929 0.185363 0.160268 N\n0.209444 0.814887 0.348423 N\n0.207724 0.355404 0.847256 N\n0.209217 0.839316 0.813739 N\n0.921620 0.333255 0.332372 N\n0.076636 0.667465 0.665681 N\n0.500748 0.000561 0.998947 O\n",
"nsites": 39,
"nelements": 6,
"elements": [
"Ba",
"Sm",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-Ba-N-O-Si-Sm",
"density": 5.13353430919304,
"density_atomic": 0.07937458923235487,
"volume": 491.3411253799941,
"volume_molar": 7.586988251833675,
"formula_full": "Ba1 Sm5 Al3 Si9 N20 O1",
"formula_reduced": "BaSm5Al3Si9N20O",
"formula_anonymous": "ABC3D5E9F20",
"energy": -318.75506538,
"energy_per_atom": -8.173206804615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.84806538,
"band_gap": 2.8745000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017385,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.516000Z",
"spacegroup": 1
}
]
}