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{
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"structure_string": "Ba2 Al2 Si8 N10 O6\n1.0\n-0.000000 0.000000 -5.674543\n0.000000 -6.898558 2.837271\n-9.459789 0.000000 0.000000\nBa Al Si N O\n2 2 8 10 6\ndirect\n0.974355 0.948712 0.486836 Ba\n0.025645 0.051288 0.986837 Ba\n0.471161 0.942323 0.256829 Al\n0.528839 0.057678 0.756829 Al\n0.710904 0.421809 0.545902 Si\n0.289096 0.578192 0.045902 Si\n0.576469 0.655207 0.768228 Si\n0.078738 0.655207 0.768228 Si\n0.921261 0.344793 0.268228 Si\n0.702303 0.404606 0.988663 Si\n0.297697 0.595394 0.488663 Si\n0.423530 0.344793 0.268228 Si\n0.975297 0.447359 0.099674 N\n0.527938 0.552641 0.599674 N\n0.024703 0.552641 0.599674 N\n0.472062 0.447359 0.099674 N\n0.290434 0.580870 0.860432 N\n0.592267 0.184535 0.920647 N\n0.800168 0.600336 0.864692 N\n0.199832 0.399665 0.364692 N\n0.407733 0.815466 0.420647 N\n0.709566 0.419131 0.360432 N\n0.400648 0.801297 0.101010 O\n0.800377 0.106024 0.247692 O\n0.305646 0.106024 0.247692 O\n0.199622 0.893976 0.747692 O\n0.694354 0.893976 0.747692 O\n0.599352 0.198704 0.601010 O\n",
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{
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"updated_at": "2022-09-04T14:37:39.671699Z",
"structure_string": "Ba2 Al4 Si6 N8 O8\n1.0\n0.000000 0.000000 -5.774231\n0.000000 -6.805300 2.887115\n-9.594648 0.000000 0.000000\nBa Al Si N O\n2 4 6 8 8\ndirect\n0.984244 0.968490 0.501277 Ba\n0.015755 0.031510 0.001277 Ba\n0.473405 0.946813 0.254890 Al\n0.526594 0.053187 0.754891 Al\n0.287350 0.574701 0.038136 Al\n0.712650 0.425299 0.538136 Al\n0.297786 0.595575 0.486648 Si\n0.702213 0.404425 0.986648 Si\n0.918657 0.347878 0.261597 Si\n0.429220 0.347878 0.261597 Si\n0.081342 0.652122 0.761597 Si\n0.570779 0.652122 0.761597 Si\n0.535162 0.577915 0.589222 N\n0.042753 0.577915 0.589222 N\n0.464837 0.422085 0.089222 N\n0.957246 0.422085 0.089222 N\n0.791804 0.583609 0.851125 N\n0.713200 0.426402 0.345355 N\n0.208195 0.416391 0.351125 N\n0.286799 0.573598 0.845356 N\n0.407337 0.814676 0.101393 O\n0.801112 0.100341 0.260116 O\n0.299229 0.100341 0.260116 O\n0.198887 0.899659 0.760117 O\n0.700770 0.899659 0.760117 O\n0.406989 0.813979 0.411603 O\n0.593010 0.186021 0.911603 O\n0.592662 0.185324 0.601393 O\n",
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"structure_string": "Ba2 Al1 Tl1 Sn2 O7\n1.0\n4.135701 0.000000 0.000000\n0.000000 4.135701 0.000000\n-0.000000 -0.000000 13.021754\nBa Al Tl Sn O\n2 1 1 2 7\ndirect\n0.500000 0.500000 0.190065 Ba\n0.500000 0.500000 0.809935 Ba\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Tl\n0.000000 0.000000 0.369975 Sn\n0.000000 0.000000 0.630024 Sn\n0.000000 0.000000 0.212814 O\n0.000000 0.500000 0.401120 O\n0.500000 0.000000 0.401120 O\n0.500000 0.000000 0.598880 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.598880 O\n0.000000 0.000000 0.787185 O\n",
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{
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"structure_string": "Ba2 Be2 P2 O8 F2\n1.0\n4.896151 0.006448 -0.000967\n-0.003463 4.896649 -0.002405\n-2.410667 -2.412979 8.452581\nBa Be P O F\n2 2 2 8 2\ndirect\n0.003538 0.003057 0.000425 Ba\n0.752651 0.254037 0.500477 Ba\n0.167089 0.652714 0.336086 Be\n0.402346 0.417696 0.836080 Be\n0.582915 0.561341 0.165385 P\n0.310993 0.833538 0.665389 P\n0.838290 0.736319 0.298695 O\n0.604740 0.604636 0.005540 O\n0.996339 0.834312 0.659305 O\n0.303784 0.684219 0.196837 O\n0.354126 0.855218 0.505487 O\n0.583725 0.246680 0.159228 O\n0.434017 0.554537 0.696918 O\n0.486031 0.088976 0.798606 O\n0.175502 0.334650 0.347444 F\n0.084207 0.425989 0.847351 F\n",
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{
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"created_at": "2022-09-04T14:38:42.438900Z",
"updated_at": "2022-09-04T14:38:42.438931Z",
"structure_string": "Ba6 Bi2 Ru2 Ir2 O18\n1.0\n5.971137 0.003761 0.120662\n-2.966902 5.181890 0.120662\n-0.034362 -0.059312 14.895155\nBa Bi Ru Ir O\n6 2 2 2 18\ndirect\n0.340109 0.673799 0.405803 Ba\n0.325729 0.656831 0.096403 Ba\n0.656832 0.325728 0.596403 Ba\n0.673799 0.340108 0.905803 Ba\n0.994255 0.006292 0.249945 Ba\n0.006293 0.994255 0.749945 Ba\n0.998617 0.999405 0.500661 Bi\n0.999406 0.998615 0.000661 Bi\n0.681453 0.350966 0.335153 Ru\n0.350967 0.681453 0.835153 Ru\n0.649405 0.319218 0.166281 Ir\n0.319218 0.649404 0.666281 Ir\n0.504165 0.026740 0.262792 O\n0.974912 0.497501 0.239977 O\n0.494756 0.508687 0.751445 O\n0.508687 0.494755 0.251445 O\n0.213083 0.866212 0.902987 O\n0.132192 0.787653 0.593966 O\n0.787653 0.132191 0.093966 O\n0.866212 0.213082 0.402987 O\n0.597949 0.786585 0.570430 O\n0.134564 0.318836 0.601044 O\n0.318836 0.134563 0.101044 O\n0.861937 0.677305 0.397033 O\n0.216890 0.403964 0.926075 O\n0.026741 0.504165 0.762792 O\n0.786586 0.597948 0.070430 O\n0.403964 0.216890 0.426075 O\n0.677306 0.861937 0.897033 O\n0.497502 0.974911 0.739977 O\n",
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"formula_full": "Ba6 Bi2 Ru2 Ir2 O18",
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{
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"structure_string": "Ba2 C2 S2 N2 Cl2\n1.0\n0.000000 5.911953 0.028487\n4.629109 0.000000 0.000000\n0.000000 -1.392384 -8.525015\nBa C S N Cl\n2 2 2 2 2\ndirect\n0.208939 0.250000 0.300030 Ba\n0.791061 0.750000 0.699970 Ba\n0.604773 0.750000 0.151138 C\n0.395228 0.250000 0.848862 C\n0.140178 0.250000 0.896853 S\n0.859823 0.750000 0.103147 S\n0.419412 0.750000 0.186103 N\n0.580588 0.250000 0.813897 N\n0.253733 0.750000 0.553592 Cl\n0.746267 0.250000 0.446408 Cl\n",
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{
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"structure_string": "Ba4 Ca1 Cu2 C1 O9\n1.0\n5.802183 0.005524 0.000000\n-0.180280 5.799384 0.000000\n-0.000000 -0.000000 8.233765\nBa Ca Cu C O\n4 1 2 1 9\ndirect\n0.506918 0.987822 0.766246 Ba\n0.012177 0.493081 0.766246 Ba\n0.506918 0.987822 0.233754 Ba\n0.012177 0.493081 0.233754 Ba\n0.005551 -0.005551 0.000000 Ca\n0.508565 0.491434 -0.000000 Cu\n0.992702 0.007297 0.500000 Cu\n0.484494 0.515505 0.500000 C\n0.560196 0.439803 0.638147 O\n0.281748 0.264657 -0.000000 O\n0.735342 0.718251 -0.000000 O\n0.996865 0.003134 0.719383 O\n0.731984 0.268015 -0.000000 O\n0.996865 0.003134 0.280618 O\n0.560196 0.439803 0.361853 O\n0.283049 0.716950 -0.000000 O\n0.327349 0.672650 0.500000 O\n",
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"structure_string": "Ba2 Ca1 Cu2 Hg1 O6\n1.0\n3.894056 0.000000 0.000000\n-0.000000 3.894056 -0.000000\n0.000000 -0.000000 12.926727\nBa Ca Cu Hg O\n2 1 2 1 6\ndirect\n0.500001 0.500001 0.229060 Ba\n0.500001 0.500001 0.770941 Ba\n0.500001 0.500001 0.500000 Ca\n0.000000 0.000000 0.385604 Cu\n0.000000 0.000000 0.614397 Cu\n0.000000 0.000000 0.000000 Hg\n0.000000 0.000000 0.844625 O\n0.000000 0.000000 0.155375 O\n0.500001 0.000000 0.620824 O\n0.000000 0.500001 0.620824 O\n0.500001 0.000000 0.379176 O\n0.000000 0.500001 0.379176 O\n",
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"formula_full": "Ba2 Ca1 Cu2 Hg1 O6",
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"created_at": "2022-09-04T14:35:41.605720Z",
"updated_at": "2022-09-04T14:35:41.605754Z",
"structure_string": "Ba2 Ca1 Cu2 Hg1 O6\n1.0\n3.894191 0.000000 0.000000\n-0.000000 3.894191 0.000000\n0.000000 0.000000 12.926970\nBa Ca Cu Hg O\n2 1 2 1 6\ndirect\n0.500000 0.500000 0.229064 Ba\n0.500000 0.500000 0.770936 Ba\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.385581 Cu\n0.000000 0.000000 0.614419 Cu\n0.000000 0.000000 0.000000 Hg\n0.000000 0.000000 0.844619 O\n0.000000 0.000000 0.155381 O\n0.500000 0.000000 0.620824 O\n0.000000 0.500000 0.620824 O\n0.500000 0.000000 0.379176 O\n0.000000 0.500000 0.379176 O\n",
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"structure_string": "Ba2 Ca1 Cu2 Mo1 O8\n1.0\n3.910138 -0.000000 0.000000\n0.000000 3.910138 0.000000\n-0.000000 -0.000000 12.176698\nBa Ca Cu Mo O\n2 1 2 1 8\ndirect\n0.500000 0.500000 0.790368 Ba\n0.500000 0.500000 0.209632 Ba\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.379030 Cu\n0.000000 0.000000 0.620970 Cu\n0.000000 0.000000 0.000000 Mo\n0.500000 0.000000 0.626913 O\n-0.000000 0.500000 0.626913 O\n0.500000 0.000000 0.373087 O\n-0.000000 0.500000 0.373087 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.000000 -0.000000 O\n0.000000 0.000000 0.154421 O\n0.000000 0.000000 0.845579 O\n",
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"created_at": "2022-09-04T14:36:15.559390Z",
"updated_at": "2022-09-04T14:36:15.559417Z",
"structure_string": "Ba4 Ca2 Mg2 Al4 F28\n1.0\n5.240271 0.000000 0.000000\n-2.620136 6.824902 -0.220117\n0.000000 -0.003362 14.682696\nBa Ca Mg Al F\n4 2 2 4 28\ndirect\n0.844949 0.615255 0.382048 Ba\n0.229695 0.384745 0.117952 Ba\n0.155050 0.384745 0.617952 Ba\n0.770304 0.615255 0.882048 Ba\n0.560913 0.000000 0.250000 Ca\n0.439087 0.000000 0.750000 Ca\n0.500000 0.000000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.878627 0.767365 0.621877 Al\n0.111263 0.232636 0.878123 Al\n0.121372 0.232636 0.378123 Al\n0.888736 0.767364 0.121877 Al\n0.068458 0.014351 0.659410 F\n0.039312 0.680498 0.716108 F\n0.358814 0.319502 0.783892 F\n0.960687 0.319502 0.283892 F\n0.641185 0.680498 0.216108 F\n0.512499 0.131768 0.119246 F\n0.590121 0.745007 0.694750 F\n0.154884 0.745006 0.194749 F\n0.409878 0.254993 0.305251 F\n0.380729 0.868231 0.380754 F\n0.054106 0.985649 0.840590 F\n0.845115 0.254994 0.805251 F\n0.931541 0.985649 0.340590 F\n0.265478 0.156462 0.476676 F\n0.596573 0.773594 0.051052 F\n0.822979 0.226406 0.448948 F\n0.403426 0.226406 0.948948 F\n0.177020 0.773594 0.551052 F\n0.619270 0.131769 0.619246 F\n0.109016 0.843538 0.023324 F\n0.734521 0.843538 0.523325 F\n0.890983 0.156462 0.976676 F\n0.716527 0.517276 0.578133 F\n0.199252 0.482724 0.921867 F\n0.283472 0.482724 0.421867 F\n0.800747 0.517276 0.078133 F\n0.945893 0.014351 0.159410 F\n0.487500 0.868232 0.880754 F\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Mg",
"Al",
"F"
],
"chemical_system": "Al-Ba-Ca-F-Mg",
"density": 4.167705848558649,
"density_atomic": 0.07617408126877145,
"volume": 525.1129955721372,
"volume_molar": 7.905760935601667,
"formula_full": "Ba4 Ca2 Mg2 Al4 F28",
"formula_reduced": "Ba2CaMgAl2F14",
"formula_anonymous": "ABC2D2E14",
"energy_above_hull": 0.0,
"spacegroup": 15
}
]
}