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{
"id": "jvasp-34013",
"created_at": "2022-09-04T14:38:37.599544Z",
"updated_at": "2022-09-04T14:38:37.599571Z",
"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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{
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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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{
"id": "jvasp-98641",
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"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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"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": "2022-09-04T14:37:46.718439Z",
"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": "2022-09-04T14:38:08.409973Z",
"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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"created_at": "2022-09-04T14:36:35.165674Z",
"updated_at": "2022-09-04T14:36:35.165701Z",
"structure_string": "Th2 Zr4 F24\n1.0\n6.983886 -0.000286 3.743839\n3.635526 7.255440 1.468997\n0.001647 0.000025 8.247207\nTh Zr F\n2 4 24\ndirect\n0.000000 0.777940 0.222060 Th\n0.000000 0.222060 0.777940 Th\n0.430248 0.188387 0.188387 Zr\n0.569753 0.811613 0.811613 Zr\n0.774129 0.350893 0.350893 Zr\n0.225872 0.649107 0.649107 Zr\n0.663740 0.938757 0.218840 F\n0.336262 0.781160 0.061243 F\n0.336261 0.061243 0.781160 F\n0.663740 0.218840 0.938757 F\n0.888639 0.357586 0.066417 F\n0.111362 0.933584 0.642414 F\n0.111362 0.642414 0.933584 F\n0.888639 0.066416 0.357586 F\n0.426557 0.713140 0.713140 F\n0.866053 0.559871 0.307991 F\n0.719232 0.832533 0.534638 F\n0.719232 0.534638 0.832533 F\n0.280769 0.167467 0.465362 F\n0.500001 0.387330 0.612671 F\n0.500001 0.612671 0.387329 F\n0.500000 -0.000000 -0.000000 F\n0.000000 0.000000 0.000000 F\n0.139622 0.221682 0.221682 F\n0.860379 0.778318 0.778318 F\n0.866053 0.307991 0.559871 F\n0.133949 0.440129 0.692009 F\n0.133949 0.692009 0.440129 F\n0.280770 0.465362 0.167467 F\n0.573445 0.286860 0.286860 F\n",
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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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"structure_string": "Sm4 Se6 O18\n1.0\n6.779462 -0.063310 -1.749393\n-3.859098 6.823978 -0.840974\n0.008520 0.102069 9.050921\nSm Se O\n4 6 18\ndirect\n0.022075 0.650605 0.319445 Sm\n0.977924 0.349395 0.680556 Sm\n0.464082 0.683226 0.129506 Sm\n0.535918 0.316775 0.870494 Sm\n0.647868 0.772184 0.516658 Se\n0.964919 0.775617 0.957211 Se\n0.624428 0.168311 0.256635 Se\n0.035081 0.224384 0.042790 Se\n0.375572 0.831690 0.743365 Se\n0.352132 0.227816 0.483343 Se\n0.239607 0.337607 0.948507 O\n0.137835 0.432722 0.186571 O\n0.872041 0.330592 0.409034 O\n0.652374 0.338946 0.144296 O\n0.181928 0.784080 0.103393 O\n0.285296 0.322750 0.635654 O\n0.852178 0.006590 0.599338 O\n0.862164 0.567278 0.813429 O\n0.434447 0.794734 0.384618 O\n0.760393 0.662394 0.051494 O\n0.347626 0.661055 0.855704 O\n0.818071 0.215921 0.896607 O\n0.147822 0.993411 0.400663 O\n0.565553 0.205266 0.615382 O\n0.700144 0.020750 0.162322 O\n0.299856 0.979250 0.837678 O\n0.127958 0.669408 0.590967 O\n0.714704 0.677251 0.364347 O\n",
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"created_at": "2022-09-04T14:38:35.121392Z",
"updated_at": "2022-09-04T14:38:35.121404Z",
"structure_string": "Ca4 Al6 W1 O16\n1.0\n7.692025 -0.000000 -2.719542\n-3.846012 6.661488 -2.719542\n0.000000 0.000000 8.158624\nCa Al W O\n4 6 1 16\ndirect\n0.497832 0.497832 0.497832 Ca\n-0.000000 -0.000000 0.502168 Ca\n0.502168 0.000000 0.000000 Ca\n0.000000 0.502168 0.000000 Ca\n0.250000 0.500000 0.750000 Al\n0.500000 0.250000 0.750000 Al\n0.750000 0.250000 0.500000 Al\n0.250000 0.750000 0.500000 Al\n0.500000 0.750000 0.250000 Al\n0.750000 0.500000 0.250000 Al\n0.000000 0.000000 0.000000 W\n0.606787 0.305884 0.606787 O\n-0.000000 -0.000000 0.220394 O\n0.300903 0.694116 0.300903 O\n0.779606 0.779607 0.779606 O\n0.694116 0.300903 0.300903 O\n0.000000 0.393213 0.699097 O\n0.699097 -0.000000 0.393213 O\n0.393213 -0.000000 0.699097 O\n0.699097 0.393213 0.000000 O\n0.300903 0.300903 0.694116 O\n0.000000 0.699097 0.393213 O\n0.393213 0.699097 0.000000 O\n0.606787 0.606787 0.305884 O\n0.305884 0.606787 0.606787 O\n0.220394 0.000000 0.000000 O\n0.000000 0.220394 0.000000 O\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Ca",
"Al",
"W",
"O"
],
"chemical_system": "Al-Ca-O-W",
"density": 3.026866319922145,
"density_atomic": 0.06458548252440915,
"volume": 418.0506043257591,
"volume_molar": 9.32429475575106,
"formula_full": "Ca4 Al6 W1 O16",
"formula_reduced": "Ca4Al6WO16",
"formula_anonymous": "AB4C6D16",
"energy_above_hull": 2.486793499259259,
"spacegroup": 217
}
]
}