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{
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{
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"structure_string": "Cu2 Se4 O10\n1.0\n5.044460 0.000000 0.000000\n-2.522230 5.691921 -2.270197\n0.000000 0.001156 7.820023\nCu Se O\n2 4 10\ndirect\n0.500000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.207081 0.286844 0.331117 Se\n0.920237 0.713156 0.168882 Se\n0.792919 0.713157 0.668882 Se\n0.079763 0.286844 0.831117 Se\n0.399366 0.255341 0.493703 O\n0.144025 0.744659 0.006297 O\n0.600634 0.744660 0.506297 O\n0.855975 0.255341 0.993702 O\n0.397458 0.256004 0.151974 O\n0.141454 0.743996 0.348025 O\n0.115022 0.000001 0.750000 O\n0.884979 0.000000 0.250000 O\n0.858546 0.256004 0.651974 O\n0.602542 0.743996 0.848025 O\n",
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{
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"structure_string": "Ca8 Bi16 O32\n1.0\n9.398200 -0.065118 -3.872556\n-4.633707 8.860136 -1.833728\n0.049152 0.081279 11.786541\nCa Bi O\n8 16 32\ndirect\n0.341471 0.921425 0.339462 Ca\n0.473273 0.647354 0.418001 Ca\n0.658529 0.078575 0.660537 Ca\n0.418035 0.497987 0.839466 Ca\n0.229366 0.555273 0.081999 Ca\n0.526726 0.352647 0.581999 Ca\n0.770633 0.444727 0.918000 Ca\n0.581965 0.502013 0.160534 Ca\n0.063975 0.157460 0.781745 Bi\n0.862663 0.673988 0.504619 Bi\n0.727860 0.748452 0.765954 Bi\n0.936024 0.842540 0.218254 Bi\n0.375734 0.782239 0.718264 Bi\n0.137336 0.326013 0.495381 Bi\n0.540756 0.852795 0.066615 Bi\n0.272139 0.251549 0.234046 Bi\n0.459244 0.147205 0.933384 Bi\n0.169367 0.858030 0.995369 Bi\n0.830632 0.141970 0.004631 Bi\n0.624265 0.217761 0.281736 Bi\n0.017493 0.538094 0.265929 Bi\n0.982506 0.461906 0.734070 Bi\n0.213818 0.025882 0.566595 Bi\n0.786182 0.974119 0.433404 Bi\n0.120574 0.919647 0.165393 O\n0.857513 0.598847 0.133323 O\n0.311418 0.398636 0.428330 O\n0.419894 0.082436 0.547140 O\n0.329785 0.826243 0.900112 O\n0.919797 0.199575 0.616158 O\n0.583468 0.803689 0.883855 O\n0.580106 0.917565 0.452860 O\n0.535274 0.372735 0.952856 O\n0.080202 0.800425 0.383842 O\n0.688582 0.601365 0.571669 O\n0.630317 0.138072 0.852005 O\n0.073863 0.070341 0.400087 O\n0.379835 0.460102 0.215959 O\n0.464726 0.627265 0.047144 O\n0.244146 0.663880 0.284029 O\n0.534486 0.775796 0.633325 O\n0.465513 0.224205 0.366675 O\n0.754223 0.455162 0.334573 O\n0.142487 0.401153 0.866676 O\n0.286096 0.278337 0.647983 O\n0.755854 0.336120 0.715971 O\n0.620165 0.539898 0.784041 O\n0.029715 0.616895 0.928352 O\n0.369682 0.861928 0.147994 O\n0.970285 0.383106 0.071648 O\n0.713903 0.721664 0.352016 O\n0.416531 0.196311 0.116144 O\n0.670214 0.173758 0.099887 O\n0.245777 0.544838 0.665427 O\n0.879425 0.080353 0.834606 O\n0.926137 0.929659 0.599913 O\n",
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"structure_string": "Li2 Sb2 S4\n1.0\n3.150972 3.943174 -2.322029\n-3.150972 3.943174 2.322029\n3.274040 -3.943174 4.396275\nLi Sb S\n2 2 4\ndirect\n0.872368 0.122368 0.250000 Li\n0.127631 0.877630 0.750000 Li\n0.642658 0.392658 0.749999 Sb\n0.357341 0.607341 0.250000 Sb\n0.620744 0.849980 0.757962 S\n0.092019 0.362782 0.742037 S\n0.379256 0.150019 0.242038 S\n0.907980 0.637217 0.257962 S\n",
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{
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"structure_string": "Zn2 H8 C4 O12\n1.0\n5.209607 -0.000000 1.793026\n2.559194 5.625834 1.029031\n0.075055 0.023285 8.246655\nZn H C O\n2 8 4 12\ndirect\n0.435761 0.749999 0.750000 Zn\n0.564239 0.250000 0.250000 Zn\n0.180377 0.190408 0.641564 H\n0.647772 0.311516 0.650719 H\n0.110008 0.188483 0.849281 H\n0.352228 0.688483 0.349281 H\n0.819623 0.809591 0.358436 H\n0.487648 0.690408 0.141564 H\n0.889992 0.811516 0.150719 H\n0.512351 0.309591 0.858436 H\n0.116993 0.248128 0.149717 C\n0.985163 0.748127 0.649717 C\n0.883007 0.751870 0.850283 C\n0.014836 0.251871 0.350283 C\n0.818767 0.746092 0.575962 O\n0.049377 0.752578 0.925191 O\n0.359176 0.246093 0.075962 O\n0.227148 0.747419 0.574809 O\n0.640823 0.753905 0.924038 O\n0.772852 0.252579 0.425191 O\n0.374660 0.625121 0.240082 O\n0.739863 0.874878 0.259918 O\n0.260136 0.125121 0.740082 O\n0.950623 0.247420 0.074809 O\n0.181232 0.253906 0.424038 O\n0.625340 0.374878 0.759918 O\n",
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"structure_string": "Na8 Li10 B6 O18\n1.0\n6.960258 -0.014297 1.862215\n3.110794 6.226424 1.862215\n0.017359 0.010708 9.785186\nNa Li B O\n8 10 6 18\ndirect\n0.879131 0.363658 0.483775 Na\n0.222907 0.333562 0.785179 Na\n0.666438 0.777092 0.714823 Na\n0.636342 0.120869 0.016226 Na\n0.333562 0.222907 0.285179 Na\n0.777093 0.666438 0.214823 Na\n0.363658 0.879130 0.983775 Na\n0.120870 0.636342 0.516227 Na\n0.985809 0.923178 0.139674 Li\n0.297779 0.517126 0.011544 Li\n0.482874 0.702221 0.488458 Li\n0.076821 0.014192 0.360328 Li\n0.721251 0.278749 0.250001 Li\n0.702222 0.482873 0.988458 Li\n0.923179 0.985807 0.639674 Li\n0.278749 0.721250 0.750001 Li\n0.014192 0.076821 0.860328 Li\n0.517127 0.297778 0.511544 Li\n0.917562 0.747478 0.904494 B\n0.747479 0.917561 0.404494 B\n0.082438 0.252521 0.095508 B\n0.252521 0.082438 0.595508 B\n0.394225 0.605774 0.250001 B\n0.605775 0.394225 0.750001 B\n0.708623 0.001218 0.263416 O\n0.001218 0.708622 0.763416 O\n0.206048 0.793951 0.250001 O\n0.466260 0.478665 0.144827 O\n0.521334 0.533740 0.355175 O\n0.033780 0.790411 0.977259 O\n0.478666 0.466259 0.644827 O\n0.793952 0.206048 0.750001 O\n0.277689 0.249567 0.028729 O\n0.750433 0.722310 0.471272 O\n0.291378 -0.001218 0.736585 O\n0.209589 0.966219 0.522743 O\n-0.001218 0.291377 0.236585 O\n0.533740 0.521334 0.855175 O\n0.966220 0.209588 0.022743 O\n0.790411 0.033780 0.477258 O\n0.722311 0.750432 0.971272 O\n0.249568 0.277689 0.528729 O\n",
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"structure_string": "Si6 O12\n1.0\n4.577211 -0.000000 1.611295\n1.817332 6.777340 2.144396\n-0.016873 0.047090 7.354828\nSi O\n6 12\ndirect\n0.037145 0.750000 0.250001 Si\n0.904498 0.818642 0.848713 Si\n0.571852 0.681358 0.651290 Si\n0.095501 0.181358 0.151289 Si\n0.428148 0.318642 0.348712 Si\n0.962855 0.250000 0.750001 Si\n0.732839 0.785681 0.430471 O\n0.948990 0.714319 0.069531 O\n0.371232 0.239547 0.181238 O\n0.705041 0.442565 0.680356 O\n0.207984 0.739547 0.681238 O\n0.051010 0.285681 0.930470 O\n0.267161 0.214319 0.569530 O\n0.172038 0.942565 0.180356 O\n0.294959 0.557435 0.319645 O\n0.827962 0.057435 0.819645 O\n0.628768 0.760453 0.818764 O\n0.792016 0.260453 0.318763 O\n",
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"created_at": "2022-09-04T14:36:04.684938Z",
"updated_at": "2022-09-04T14:36:04.684957Z",
"structure_string": "Y8 Os2 Br8\n1.0\n6.584067 0.000463 0.078892\n0.104756 8.829815 0.090857\n0.000653 -0.003505 8.830903\nY Os Br\n8 2 8\ndirect\n0.009378 0.253383 0.900273 Y\n0.490438 0.252098 0.098499 Y\n0.990622 0.746617 0.099726 Y\n0.490621 0.099726 0.746617 Y\n0.990438 0.098499 0.252098 Y\n0.509562 0.747902 0.901500 Y\n0.009562 0.901500 0.747902 Y\n0.509379 0.900273 0.253382 Y\n0.250001 0.994647 0.005353 Os\n0.750000 0.005353 0.994647 Os\n0.093614 0.186642 0.577729 Br\n0.906387 0.813358 0.422271 Br\n0.593615 0.577728 0.186642 Br\n0.095734 0.417922 0.194849 Br\n0.404266 0.805151 0.582078 Br\n0.904266 0.582078 0.805151 Br\n0.595734 0.194848 0.417922 Br\n0.406386 0.422271 0.813358 Br\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Y",
"Os",
"Br"
],
"chemical_system": "Br-Os-Y",
"density": 5.598592369099682,
"density_atomic": 0.03506069675555066,
"volume": 513.3953875902457,
"volume_molar": 17.17632938668454,
"formula_full": "Y8 Os2 Br8",
"formula_reduced": "Y4OsBr4",
"formula_anonymous": "AB4C4",
"energy_above_hull": 2.117554802222222,
"spacegroup": 15
},
{
"id": "jvasp-91429",
"created_at": "2022-09-04T14:36:04.712814Z",
"updated_at": "2022-09-04T14:36:04.712840Z",
"structure_string": "Na4 Sn2 C8 O16\n1.0\n5.467370 -0.000002 1.198625\n2.670525 5.208524 0.887364\n-0.009127 -0.148499 13.109832\nNa Sn C O\n4 2 8 16\ndirect\n0.826959 0.326886 0.051416 Na\n0.173040 0.673113 0.948585 Na\n0.205258 0.173114 0.448583 Na\n0.794741 0.826886 0.551417 Na\n0.853497 0.750004 0.250001 Sn\n0.146502 0.249995 0.749999 Sn\n0.600155 0.081868 0.888974 C\n0.399844 0.918132 0.111026 C\n0.686843 0.318922 0.364719 C\n0.571005 0.418127 0.611028 C\n0.629517 0.818914 0.864717 C\n0.370482 0.181085 0.135283 C\n0.313156 0.681078 0.635281 C\n0.428994 0.581872 0.388973 C\n0.601959 0.716252 0.140725 O\n0.333022 0.880475 0.598049 O\n0.902782 0.326003 0.312214 O\n0.097217 0.673996 0.687786 O\n0.458923 0.783754 0.359268 O\n0.232590 0.919404 0.060560 O\n0.767409 0.080595 0.939440 O\n0.541000 0.174002 0.187789 O\n0.811550 0.619517 0.901948 O\n0.398040 0.283747 0.859275 O\n0.459000 0.825997 0.812211 O\n0.212547 0.580600 0.439439 O\n0.188449 0.380483 0.098053 O\n0.666978 0.119524 0.401951 O\n0.541076 0.216246 0.640732 O\n0.787452 0.419399 0.560562 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Na",
"Sn",
"C",
"O"
],
"chemical_system": "C-Na-O-Sn",
"density": 3.028619425553646,
"density_atomic": 0.08029335949424114,
"volume": 373.62990151323385,
"volume_molar": 7.500172863525437,
"formula_full": "Na4 Sn2 C8 O16",
"formula_reduced": "Na2Sn(CO2)4",
"formula_anonymous": "AB2C4D8",
"energy_above_hull": 3.415696513333334,
"spacegroup": 15
}
]
}