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{
"id": "jvasp-116715",
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"structure_string": "Ba6 Zn2 Ru2 Ir2 O18\n1.0\n5.816679 0.000000 0.000000\n-2.908340 5.037391 0.000000\n-0.000000 -0.000000 14.261742\nBa Zn Ru Ir O\n6 2 2 2 18\ndirect\n0.000000 0.000000 0.249119 Ba\n0.000000 0.000000 0.750881 Ba\n0.333333 0.666666 0.587180 Ba\n0.666667 0.333333 0.412820 Ba\n0.666667 0.333333 0.085759 Ba\n0.333333 0.666666 0.914241 Ba\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.666667 0.333333 0.657729 Ru\n0.333333 0.666666 0.342271 Ru\n0.333333 0.666666 0.161059 Ir\n0.666667 0.333333 0.838941 Ir\n0.172768 0.827232 0.415932 O\n0.345536 0.172768 0.584068 O\n0.827232 0.654464 0.584068 O\n0.827232 0.172768 0.584068 O\n0.342777 0.171388 0.915939 O\n0.828612 0.657222 0.915939 O\n0.828612 0.171388 0.915939 O\n0.657223 0.828612 0.084061 O\n0.019764 0.509882 0.251677 O\n0.171388 0.828612 0.084061 O\n0.980236 0.490118 0.748323 O\n0.509882 0.019764 0.748323 O\n0.509882 0.490118 0.748323 O\n0.172768 0.345536 0.415932 O\n0.490118 0.980236 0.251677 O\n0.490118 0.509882 0.251677 O\n0.171388 0.342777 0.084061 O\n0.654464 0.827232 0.415932 O\n",
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{
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{
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"updated_at": "2022-09-04T14:38:08.409989Z",
"structure_string": "U2 Br10\n1.0\n6.561916 -0.133691 1.215321\n-3.124317 6.672799 -0.283257\n1.556084 -3.468354 9.768904\nU Br\n2 10\ndirect\n0.891698 -0.001064 0.217560 U\n0.108303 0.001064 0.782439 U\n0.531300 0.743709 0.340939 Br\n0.468700 0.256291 0.659060 Br\n0.262265 0.239632 0.047668 Br\n0.737736 0.760368 -0.047669 Br\n0.321798 0.750997 0.744744 Br\n0.678202 0.249003 0.255255 Br\n0.879760 0.250791 0.848912 Br\n0.120240 0.749209 0.151087 Br\n0.924894 0.749852 0.556659 Br\n0.075106 0.250149 0.443340 Br\n",
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{
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"updated_at": "2022-09-04T14:37:46.718469Z",
"structure_string": "Tm10 Sb6\n1.0\n4.418875 -7.653715 -0.000000\n4.418875 7.653715 0.000000\n0.000000 0.000000 6.177065\nTm Sb\n10 6\ndirect\n0.666666 0.333333 0.000000 Tm\n0.333333 0.666666 0.500000 Tm\n0.333333 0.666666 0.000000 Tm\n0.666666 0.333333 0.500000 Tm\n0.244867 0.244867 0.250000 Tm\n0.755132 0.755132 0.750001 Tm\n0.755132 -0.000000 0.250000 Tm\n-0.000000 0.755132 0.250000 Tm\n-0.000000 0.244867 0.750001 Tm\n0.244867 -0.000000 0.750001 Tm\n0.611557 0.611557 0.250000 Sb\n0.388442 0.388442 0.750001 Sb\n0.388442 -0.000000 0.250000 Sb\n-0.000000 0.388442 0.250000 Sb\n-0.000000 0.611557 0.750001 Sb\n0.611557 -0.000000 0.750001 Sb\n",
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{
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"created_at": "2022-09-04T14:38:46.489454Z",
"updated_at": "2022-09-04T14:38:46.489471Z",
"structure_string": "Pr5 S8\n1.0\n7.267070 -0.000000 4.195645\n2.422357 6.851459 4.195645\n-0.000000 -0.000000 8.391289\nPr S\n5 8\ndirect\n0.613014 0.128996 0.128995 Pr\n0.128996 0.613014 0.128995 Pr\n0.128996 0.128996 0.613013 Pr\n0.128996 0.128996 0.128995 Pr\n0.750000 0.750000 0.749999 Pr\n0.349329 0.883557 0.883556 S\n0.883557 0.349329 0.883556 S\n0.883558 0.883557 0.349327 S\n0.883558 0.883557 0.883556 S\n0.903179 0.365607 0.365606 S\n0.365607 0.903179 0.365606 S\n0.365607 0.365607 0.903179 S\n0.365607 0.365607 0.365607 S\n",
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{
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"created_at": "2022-09-04T14:35:49.165629Z",
"updated_at": "2022-09-04T14:35:49.165646Z",
"structure_string": "Ga2 H24 N6 O6 F12\n1.0\n5.857995 0.256518 1.238357\n2.321830 7.100714 0.443519\n0.728323 -0.177731 10.344862\nGa H N O F\n2 24 6 6 12\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.054558 0.196734 0.496817 H\n0.326416 0.879053 0.616553 H\n0.673585 0.120947 0.383447 H\n0.056262 0.051433 0.690030 H\n0.943738 0.948566 0.309970 H\n0.322421 0.105281 0.638436 H\n0.677580 0.894719 0.361564 H\n0.968656 0.465671 0.343474 H\n0.031344 0.534329 0.656527 H\n0.336861 0.364660 0.102314 H\n0.663139 0.635339 0.897686 H\n0.945442 0.803266 0.503183 H\n0.787598 0.790057 0.806281 H\n0.379659 0.315945 0.257073 H\n0.620341 0.684055 0.742927 H\n0.739632 0.451358 0.063162 H\n0.260368 0.548641 0.936838 H\n0.439864 0.835006 0.139067 H\n0.560136 0.164994 0.860934 H\n0.587386 0.682389 0.243238 H\n0.412614 0.317610 0.756762 H\n0.761339 0.742656 0.096939 H\n0.212403 0.209943 0.193719 H\n0.238661 0.257343 0.903061 H\n0.774605 0.974362 0.382907 N\n0.255771 0.331525 0.199139 N\n0.225395 0.025638 0.617093 N\n0.597723 0.717210 0.142838 N\n0.402277 0.282790 0.857162 N\n0.744229 0.668475 0.800861 N\n0.415528 0.431498 -0.069519 O\n0.584473 0.568502 0.069519 O\n-0.036631 0.505567 0.752087 O\n0.036631 0.494433 0.247913 O\n0.801306 0.928099 0.514923 O\n0.198694 0.071901 0.485078 O\n0.149305 0.608766 0.512089 F\n0.850695 0.391234 0.487911 F\n0.441477 0.292026 0.600964 F\n0.558524 0.707974 0.399036 F\n0.035420 0.732318 0.994255 F\n0.145469 0.976100 0.154278 F\n0.314642 -0.050004 0.877719 F\n0.685358 0.050004 0.122281 F\n0.854532 0.023900 0.845722 F\n0.561861 0.355204 0.340393 F\n0.964581 0.267682 0.005745 F\n0.438140 0.644796 0.659608 F\n",
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{
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"structure_string": "Rb3 Y1 Br6\n1.0\n7.266542 -0.000000 4.195340\n2.422181 6.850962 4.195340\n-0.000000 -0.000000 8.390680\nRb Y Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Y\n0.766564 0.233436 0.233436 Br\n0.233436 0.233436 0.766564 Br\n0.233436 0.766564 0.766564 Br\n0.233436 0.766564 0.233436 Br\n0.766564 0.233436 0.766564 Br\n0.766564 0.766564 0.233436 Br\n",
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"structure_string": "Te6 Mo6 S6\n1.0\n3.370428 -0.196000 0.000121\n0.000377 -0.001098 -14.301396\n-1.183338 8.733217 -0.000847\nTe Mo S\n6 6 6\ndirect\n0.894106 0.882427 0.788214 Te\n0.778714 0.107922 0.557421 Te\n0.215047 0.884632 0.430120 Te\n0.554617 0.607924 0.109254 Te\n0.118287 0.384630 0.236538 Te\n0.439233 0.382426 0.878446 Te\n0.110237 0.742980 0.220479 Mo\n0.890389 0.243822 0.780772 Mo\n0.442949 0.743824 0.885897 Mo\n0.223095 0.242978 0.446186 Mo\n0.776887 0.752909 0.553798 Mo\n0.556446 0.252906 0.112868 Mo\n0.108040 0.146953 0.216047 S\n0.225290 0.646957 0.450625 S\n0.883818 0.644050 0.767646 S\n0.449518 0.144046 0.899028 S\n0.554417 0.844310 0.108846 S\n0.778919 0.344308 0.557816 S\n",
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"structure_string": "Ac2 I6\n1.0\n10.443969 -0.000000 0.000000\n-5.221983 9.044741 0.000000\n0.000000 0.000000 4.421168\nAc I\n2 6\ndirect\n0.333333 0.666667 0.750001 Ac\n0.666667 0.333333 0.249999 Ac\n0.198537 0.397073 0.249999 I\n0.602926 0.801463 0.249999 I\n0.198537 0.801463 0.249999 I\n0.801463 0.602926 0.750001 I\n0.397073 0.198537 0.750001 I\n0.801464 0.198537 0.750001 I\n",
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"structure_string": "Ca12 Ga2 N10\n1.0\n3.149582 -5.455237 0.000000\n3.149582 5.455237 -0.000000\n-0.000000 -0.000000 12.152701\nCa Ga N\n12 2 10\ndirect\n-0.000000 0.591347 0.122652 Ca\n0.408653 0.408653 0.122652 Ca\n0.591347 -0.000000 0.377348 Ca\n-0.000000 0.591347 0.377348 Ca\n-0.000000 0.408653 0.877348 Ca\n0.408653 -0.000000 0.877348 Ca\n-0.000000 0.408653 0.622652 Ca\n0.408653 -0.000000 0.622652 Ca\n0.408653 0.408653 0.377348 Ca\n0.591346 0.591346 0.877348 Ca\n0.591347 -0.000000 0.122652 Ca\n0.591346 0.591346 0.622652 Ca\n0.000000 0.000000 0.250000 Ga\n0.000000 0.000000 0.750000 Ga\n0.701559 -0.000000 0.750000 N\n0.666667 0.333333 0.000000 N\n0.333333 0.666667 0.500000 N\n0.333333 0.666667 0.000000 N\n0.298441 -0.000000 0.250000 N\n0.298441 0.298441 0.750000 N\n0.701559 0.701559 0.250000 N\n-0.000000 0.701559 0.750000 N\n0.666667 0.333333 0.500000 N\n-0.000000 0.298441 0.250000 N\n",
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"created_at": "2022-09-04T14:37:18.082888Z",
"updated_at": "2022-09-04T14:37:18.082913Z",
"structure_string": "Na4 Ta8 O22\n1.0\n6.071851 0.004037 11.316960\n2.847315 5.362852 11.316960\n0.006710 0.004037 12.842932\nNa Ta O\n4 8 22\ndirect\n0.833729 0.833731 0.833730 Na\n0.166270 0.166270 0.166270 Na\n0.333730 0.333730 0.333730 Na\n0.666269 0.666271 0.666270 Na\n0.249999 0.613885 0.886116 Ta\n0.113884 0.750000 0.386116 Ta\n0.499999 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.886115 0.250001 0.613884 Ta\n0.386115 0.113885 0.750000 Ta\n0.613883 0.886116 0.250001 Ta\n0.749999 0.386116 0.113885 Ta\n0.501215 0.750001 0.998784 O\n0.593920 0.593921 0.593921 O\n0.906078 0.906080 0.906079 O\n0.406078 0.406079 0.406079 O\n0.093921 0.093921 0.093921 O\n0.747119 0.438934 0.222140 O\n0.498784 0.250000 0.001216 O\n0.250000 0.001216 0.498784 O\n0.001215 0.498784 0.250000 O\n0.247119 0.722140 0.938934 O\n0.938933 0.247121 0.722140 O\n0.722139 0.938934 0.247121 O\n0.777859 0.252881 0.561066 O\n0.561066 0.777860 0.252881 O\n0.252879 0.561067 0.777860 O\n0.752880 0.277860 0.061067 O\n0.061066 0.752880 0.277861 O\n0.277860 0.061067 0.752880 O\n0.222139 0.747120 0.438934 O\n0.438933 0.222141 0.747120 O\n0.998783 0.501217 0.750000 O\n0.749999 0.998784 0.501216 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Na",
"Ta",
"O"
],
"chemical_system": "Na-O-Ta",
"density": 7.523336457208086,
"density_atomic": 0.08143804120651481,
"volume": 417.4953068159024,
"volume_molar": 7.394751483190446,
"formula_full": "Na4 Ta8 O22",
"formula_reduced": "Na2Ta4O11",
"formula_anonymous": "A2B4C11",
"energy_above_hull": 3.655819605882353,
"spacegroup": 167
}
]
}