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{
"id": "jvasp-97011",
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"structure_string": "Na12 Al4 P12 N4 O36\n1.0\n9.311966 -0.000000 0.000000\n-0.000000 9.311966 0.000000\n0.000000 0.000000 9.311966\nNa Al P N O\n12 4 12 4 36\ndirect\n0.762894 0.737107 0.262894 Na\n0.737107 0.262894 0.762894 Na\n0.262894 0.762894 0.737107 Na\n0.237106 0.237106 0.237106 Na\n0.141956 0.358044 0.641956 Na\n0.358044 0.641956 0.141956 Na\n0.641956 0.141956 0.358044 Na\n0.451902 0.451902 0.451902 Na\n0.858044 0.858044 0.858044 Na\n0.048098 0.548098 0.951902 Na\n0.951902 0.048098 0.548098 Na\n0.548098 0.951902 0.048098 Na\n0.168833 0.831167 0.331167 Al\n0.668834 0.668834 0.668834 Al\n0.831167 0.331167 0.168833 Al\n0.331167 0.168833 0.831167 Al\n0.328375 0.079994 0.508821 P\n0.008821 0.171625 0.920007 P\n0.920007 0.008821 0.171625 P\n0.991179 0.671625 0.579994 P\n0.491179 0.828375 0.420007 P\n0.579994 0.991179 0.671625 P\n0.828375 0.420007 0.491179 P\n0.671625 0.579994 0.991179 P\n0.420007 0.491179 0.828375 P\n0.079994 0.508821 0.328375 P\n0.171625 0.920007 0.008821 P\n0.508821 0.328375 0.079994 P\n0.942548 0.557453 0.442548 N\n0.557453 0.442548 0.942548 N\n0.442548 0.942548 0.557453 N\n0.057452 0.057452 0.057452 N\n0.983798 0.902755 0.281686 O\n0.148564 0.249203 0.878827 O\n0.378826 0.351437 0.750798 O\n0.121174 0.648564 0.250798 O\n0.648564 0.250798 0.121174 O\n0.250798 0.121174 0.648564 O\n0.940234 0.086570 0.800176 O\n0.059767 0.586570 0.699825 O\n0.300175 0.559767 0.913430 O\n0.559767 0.913430 0.300175 O\n0.699825 0.059767 0.586570 O\n0.913430 0.300175 0.559767 O\n0.586570 0.699825 0.059767 O\n0.351437 0.750798 0.378826 O\n0.800176 0.940234 0.086570 O\n0.902755 0.281686 0.983798 O\n0.851437 0.749203 0.621174 O\n0.621174 0.851437 0.749203 O\n0.097245 0.781686 0.516203 O\n0.597245 0.718314 0.483798 O\n0.516203 0.097245 0.781686 O\n0.483798 0.597245 0.718314 O\n0.781686 0.516203 0.097245 O\n0.281686 0.983798 0.902755 O\n0.413430 0.199825 0.440234 O\n0.086570 0.800176 0.940234 O\n0.440234 0.413430 0.199825 O\n0.878827 0.148564 0.249203 O\n0.016203 0.402755 0.218314 O\n0.402755 0.218314 0.016203 O\n0.218314 0.016203 0.402755 O\n0.249203 0.878827 0.148564 O\n0.749203 0.621174 0.851437 O\n0.750798 0.378826 0.351437 O\n0.199825 0.440234 0.413430 O\n0.718314 0.483798 0.597245 O\n",
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{
"id": "jvasp-98879",
"created_at": "2022-09-04T14:35:47.759849Z",
"updated_at": "2022-09-04T14:35:47.759865Z",
"structure_string": "Tb8 Sb20\n1.0\n4.228018 0.000000 0.000000\n0.000000 12.954195 -2.797181\n0.000000 0.025810 14.737236\nTb Sb\n8 20\ndirect\n0.750000 0.661497 0.144743 Tb\n0.250000 0.046897 0.362218 Tb\n0.250000 0.338504 0.855257 Tb\n0.250000 0.331302 0.577698 Tb\n0.750000 0.953103 0.637783 Tb\n0.750000 0.668698 0.422302 Tb\n0.250000 0.608247 0.770656 Tb\n0.750000 0.391754 0.229345 Tb\n0.250000 0.574349 0.551063 Sb\n0.750000 0.425500 0.734595 Sb\n0.250000 0.574500 0.265406 Sb\n0.250000 0.029258 0.090720 Sb\n0.750000 0.970743 0.909281 Sb\n0.250000 0.277740 0.061715 Sb\n0.250000 0.580567 0.975324 Sb\n0.750000 0.143829 0.518058 Sb\n0.750000 0.140288 0.221325 Sb\n0.750000 0.425652 0.448937 Sb\n0.250000 0.283799 0.347003 Sb\n0.750000 0.860913 0.321199 Sb\n0.250000 0.847516 0.170619 Sb\n0.250000 0.859712 0.778675 Sb\n0.750000 0.722261 0.938285 Sb\n0.250000 0.856171 0.481942 Sb\n0.250000 0.139087 0.678801 Sb\n0.750000 0.152484 0.829382 Sb\n0.750000 0.716202 0.652997 Sb\n0.750000 0.419434 0.024677 Sb\n",
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{
"id": "jvasp-30216",
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"updated_at": "2022-09-04T14:37:28.748197Z",
"structure_string": "Sb16 Cl4 O22\n1.0\n15.269649 0.000000 12.090232\n0.000000 4.174292 0.000000\n-2.517010 0.000000 10.682779\nSb Cl O\n16 4 22\ndirect\n0.976128 0.679251 0.712609 Sb\n0.023872 0.320749 0.287391 Sb\n0.737897 0.017533 0.125782 Sb\n0.762103 0.517533 0.374218 Sb\n0.777676 0.539723 0.865904 Sb\n0.722324 0.039723 0.634096 Sb\n0.572427 0.322181 0.375903 Sb\n0.476128 0.820749 0.212609 Sb\n0.927573 0.822181 0.124097 Sb\n0.427573 0.677818 0.624097 Sb\n0.277676 0.960276 0.365904 Sb\n0.222324 0.460276 0.134096 Sb\n0.237897 0.482467 0.625782 Sb\n0.262103 0.982467 0.874218 Sb\n0.523872 0.179251 0.787391 Sb\n0.072427 0.177819 0.875903 Sb\n0.597235 0.529122 0.891109 Cl\n0.902765 0.029122 0.608891 Cl\n0.097235 0.970878 0.391109 Cl\n0.402765 0.470878 0.108891 Cl\n0.500000 0.000000 0.500000 O\n0.729487 0.531647 0.073513 O\n0.879466 0.587676 0.870820 O\n0.743473 0.536089 0.567898 O\n0.770513 0.031647 0.426486 O\n0.624532 0.994186 0.232237 O\n0.499711 0.428299 0.295784 O\n0.756527 0.036089 0.932102 O\n0.620534 0.087676 0.629180 O\n0.379466 0.912323 0.370820 O\n-0.000289 0.071701 0.795784 O\n0.500289 0.571701 0.704216 O\n0.375468 0.005813 0.767763 O\n0.229487 0.968352 0.573514 O\n0.256527 0.463911 0.432102 O\n0.120534 0.412323 0.129180 O\n0.000000 0.500000 0.000000 O\n0.270513 0.468352 0.926487 O\n0.124532 0.505813 0.732237 O\n0.875468 0.494186 0.267763 O\n0.243473 0.963910 0.067898 O\n0.000289 0.928299 0.204216 O\n",
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{
"id": "jvasp-21562",
"created_at": "2022-09-04T14:38:32.331317Z",
"updated_at": "2022-09-04T14:38:32.331342Z",
"structure_string": "Ho7 Co6 Sn23\n1.0\n4.852107 -8.404095 0.000000\n4.852107 8.404095 -0.000000\n0.000000 -0.000000 9.910330\nHo Co Sn\n7 6 23\ndirect\n0.000000 0.000000 0.000000 Ho\n0.520552 0.041104 0.307350 Ho\n0.520553 0.479448 0.307350 Ho\n0.958897 0.479448 0.307350 Ho\n0.041104 0.520552 0.692650 Ho\n0.479448 0.520553 0.692650 Ho\n0.479448 0.958897 0.692650 Ho\n0.831686 0.663372 0.802037 Co\n0.336628 0.168314 0.802037 Co\n0.831686 0.168315 0.802037 Co\n0.168315 0.831686 0.197963 Co\n0.168314 0.336628 0.197963 Co\n0.663372 0.831686 0.197963 Co\n0.117720 0.235439 0.726305 Sn\n0.882281 0.764562 0.273695 Sn\n0.882281 0.117720 0.273695 Sn\n0.235439 0.117720 0.273695 Sn\n0.764562 0.882281 0.726305 Sn\n0.117720 0.882281 0.726305 Sn\n0.346514 0.346514 0.000000 Sn\n0.780912 0.561825 0.546478 Sn\n0.780912 0.219089 0.546478 Sn\n0.561825 0.780912 0.453522 Sn\n0.000000 0.346514 0.000000 Sn\n0.219088 0.438176 0.453522 Sn\n0.438176 0.219088 0.546478 Sn\n0.333333 0.666667 0.178562 Sn\n0.653486 0.000000 0.000000 Sn\n0.653487 0.653487 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.346514 0.000000 0.000000 Sn\n0.333333 0.666667 0.879985 Sn\n0.666667 0.333333 0.120015 Sn\n0.666667 0.333333 0.821438 Sn\n0.219089 0.780912 0.453522 Sn\n0.000000 0.653486 0.000000 Sn\n",
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],
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{
"id": "jvasp-5653",
"created_at": "2022-09-04T14:38:07.341064Z",
"updated_at": "2022-09-04T14:38:07.341083Z",
"structure_string": "Al2 Te2 I14\n1.0\n0.000000 7.769011 -0.242164\n7.404501 0.000000 0.000000\n0.000000 -3.718428 -13.941911\nAl Te I\n2 2 14\ndirect\n0.694303 0.998598 0.349867 Al\n0.694303 0.001402 0.849867 Al\n0.002646 0.598360 0.492573 Te\n0.002646 0.401640 0.992573 Te\n0.469732 0.821527 0.224844 I\n0.469731 0.178473 0.724844 I\n0.651885 0.339871 0.327672 I\n0.651884 0.660128 0.827672 I\n0.666221 0.883161 0.513625 I\n0.666221 0.116839 0.013625 I\n0.008904 0.067768 0.827557 I\n0.950791 0.634565 0.134027 I\n0.217275 0.844849 0.612439 I\n0.217275 0.155151 0.112439 I\n0.276142 0.423031 0.432874 I\n0.950790 0.365434 0.634027 I\n0.276142 0.576969 0.932874 I\n0.008904 0.932232 0.327557 I\n",
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{
"id": "jvasp-97396",
"created_at": "2022-09-04T14:36:08.095286Z",
"updated_at": "2022-09-04T14:36:08.095316Z",
"structure_string": "Ba4 Ga8 Ge8 O32\n1.0\n9.023264 0.028547 0.000000\n-0.027892 9.063398 0.000000\n0.000000 0.000000 9.888750\nBa Ga Ge O\n4 8 8 32\ndirect\n0.250000 0.872763 0.395223 Ba\n0.749999 0.627238 0.895223 Ba\n0.749999 0.127237 0.604777 Ba\n0.250000 0.372763 0.104777 Ba\n0.571186 0.743076 0.578073 Ga\n0.428813 0.756925 0.078073 Ga\n0.571186 0.243076 0.921927 Ga\n0.928813 0.743072 0.578078 Ga\n0.071187 0.756929 0.078078 Ga\n0.071187 0.256929 0.421922 Ga\n0.928813 0.243072 0.921922 Ga\n0.428813 0.256924 0.421927 Ga\n0.426119 0.937235 0.799563 Ge\n0.426119 0.437235 0.700437 Ge\n0.573881 0.062766 0.200437 Ge\n0.926130 0.562786 0.299564 Ge\n0.073870 0.937215 0.799564 Ge\n0.073870 0.437215 0.700436 Ge\n0.926130 0.062785 0.200436 Ge\n0.573881 0.562766 0.299563 Ge\n0.933088 0.568521 0.675120 O\n0.933087 0.068521 0.824880 O\n0.066912 0.431480 0.324880 O\n0.433109 0.931473 0.175119 O\n0.566891 0.568528 0.675119 O\n0.566890 0.068528 0.824881 O\n0.249983 0.011696 0.848284 O\n0.750017 -0.011696 0.151716 O\n0.249983 0.511696 0.651716 O\n0.750017 0.488304 0.348284 O\n0.749994 0.327004 0.875193 O\n0.250006 0.172996 0.375193 O\n0.066912 0.931480 0.175120 O\n0.433109 0.431473 0.324881 O\n0.571893 0.616026 0.127080 O\n0.474613 0.279720 0.603032 O\n0.428106 0.383975 0.872920 O\n0.571893 0.116026 0.372920 O\n0.928107 0.616057 0.127087 O\n0.071892 0.883944 0.627087 O\n0.071892 0.383944 0.872913 O\n0.928107 0.116057 0.372913 O\n0.525386 0.720280 0.396968 O\n0.474613 0.779720 0.896968 O\n0.250006 0.672997 0.124807 O\n0.525386 0.220280 0.103032 O\n-0.025390 0.720288 0.396974 O\n0.025390 0.779712 0.896974 O\n0.025390 0.279712 0.603026 O\n-0.025390 0.220288 0.103026 O\n0.428107 0.883975 0.627080 O\n0.749994 0.827004 0.624807 O\n",
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{
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"structure_string": "Hg12 Cl16 O4\n1.0\n9.316908 -0.000000 -0.000000\n0.000000 9.316908 -0.000000\n0.000000 -0.000000 9.316908\nHg Cl O\n12 16 4\ndirect\n0.229864 0.176338 0.515717 Hg\n0.176338 0.515717 0.229864 Hg\n0.323662 0.484283 0.729864 Hg\n0.015717 0.270136 0.823662 Hg\n0.823662 0.015717 0.270136 Hg\n0.984283 0.770136 0.676338 Hg\n0.484283 0.729864 0.323662 Hg\n0.676338 0.984283 0.770136 Hg\n0.729864 0.323662 0.484283 Hg\n0.770136 0.676338 0.984283 Hg\n0.270136 0.823662 0.015717 Hg\n0.515717 0.229864 0.176338 Hg\n0.479028 0.666968 0.804032 Cl\n0.020972 0.333032 0.304032 Cl\n0.333032 0.304032 0.020972 Cl\n0.304032 0.020972 0.333032 Cl\n0.927755 0.072245 0.572245 Cl\n0.427755 0.427755 0.427755 Cl\n0.572245 0.927755 0.072245 Cl\n0.833032 0.195968 0.979029 Cl\n0.979029 0.833032 0.195968 Cl\n0.166968 0.695969 0.520972 Cl\n0.666968 0.804032 0.479028 Cl\n0.520972 0.166968 0.695969 Cl\n0.804032 0.479028 0.666968 Cl\n0.695969 0.520972 0.166968 Cl\n0.195968 0.979029 0.833032 Cl\n0.072245 0.572245 0.927755 Cl\n0.674257 0.174257 0.325743 O\n0.325743 0.674257 0.174257 O\n0.174257 0.325743 0.674257 O\n0.825744 0.825744 0.825744 O\n",
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},
{
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"created_at": "2022-09-04T14:38:29.870913Z",
"updated_at": "2022-09-04T14:38:29.870936Z",
"structure_string": "Yb12 Dy4 Sb12\n1.0\n9.320509 -0.000000 0.000000\n0.000000 9.320509 0.000000\n-0.000000 0.000000 9.320509\nYb Dy Sb\n12 4 12\ndirect\n0.822808 0.677192 0.322808 Yb\n0.430961 0.430961 0.430961 Yb\n0.172902 0.827098 0.327098 Yb\n0.322808 0.822808 0.677192 Yb\n0.672902 0.672902 0.672902 Yb\n0.327098 0.172902 0.827098 Yb\n0.930961 0.069039 0.569039 Yb\n0.677192 0.322808 0.822808 Yb\n0.827098 0.327098 0.172902 Yb\n0.177192 0.177192 0.177192 Yb\n0.569039 0.930961 0.069039 Yb\n0.069039 0.569039 0.930961 Yb\n0.428411 0.571589 0.071589 Dy\n0.928411 0.928411 0.928411 Dy\n0.571589 0.071589 0.428411 Dy\n0.071589 0.428411 0.571589 Dy\n0.870224 0.001031 0.245446 Sb\n0.498969 0.754554 0.370224 Sb\n0.254554 0.129776 0.501031 Sb\n0.629776 0.998969 0.745446 Sb\n0.998969 0.745446 0.629776 Sb\n0.754554 0.370224 0.498969 Sb\n0.370224 0.498969 0.754554 Sb\n0.001031 0.245446 0.870224 Sb\n0.745446 0.629776 0.998969 Sb\n0.129776 0.501031 0.254554 Sb\n0.501031 0.254554 0.129776 Sb\n0.245446 0.870224 0.001031 Sb\n",
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{
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"created_at": "2022-09-04T14:37:38.847946Z",
"updated_at": "2022-09-04T14:37:38.847974Z",
"structure_string": "Te16 Br8\n1.0\n4.072109 0.000000 0.000000\n0.000000 13.244843 0.000000\n0.000000 0.000000 15.020594\nTe Br\n16 8\ndirect\n0.750000 0.057716 0.707703 Te\n0.250000 0.236082 0.925900 Te\n0.750000 0.763918 0.074100 Te\n0.750000 0.736082 0.574100 Te\n0.250000 0.263918 0.425900 Te\n0.250000 0.917175 0.087146 Te\n0.250000 0.582825 0.587146 Te\n0.750000 0.417175 0.412854 Te\n0.750000 0.082825 0.912853 Te\n0.750000 0.706196 0.819295 Te\n0.750000 0.793803 0.319295 Te\n0.250000 0.206196 0.680705 Te\n0.750000 0.442284 0.207704 Te\n0.250000 0.557716 0.792296 Te\n0.250000 0.942284 0.292296 Te\n0.250000 0.293804 0.180705 Te\n0.250000 0.601740 0.056238 Br\n0.750000 0.122732 0.164703 Br\n0.250000 0.877268 0.835297 Br\n0.250000 0.622732 0.335297 Br\n0.750000 0.377268 0.664702 Br\n0.750000 0.101740 0.443762 Br\n0.250000 0.898260 0.556238 Br\n0.750000 0.398260 0.943762 Br\n",
"nsites": 24,
"nelements": 2,
"elements": [
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"Br"
],
"chemical_system": "Br-Te",
"density": 5.494970683088845,
"density_atomic": 0.02962497040059512,
"volume": 810.1273917059467,
"volume_molar": 20.327921609936947,
"formula_full": "Te16 Br8",
"formula_reduced": "Te2Br",
"formula_anonymous": "AB2",
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"spacegroup": 62
},
{
"id": "jvasp-20954",
"created_at": "2022-09-04T14:38:17.627878Z",
"updated_at": "2022-09-04T14:38:17.627901Z",
"structure_string": "Tl8 Ga8 S16\n1.0\n7.292076 -0.006815 0.878669\n-0.099086 7.291406 0.878669\n0.032644 0.033060 15.247429\nTl Ga S\n8 8 16\ndirect\n0.651457 0.274718 0.890902 Tl\n0.348543 0.725283 0.109098 Tl\n0.274717 0.651458 0.390902 Tl\n0.276777 0.154400 0.385704 Tl\n0.845600 0.723224 0.114296 Tl\n0.723222 0.845601 0.614296 Tl\n0.154399 0.276778 0.885704 Tl\n0.725283 0.348544 0.609098 Tl\n0.081675 0.209624 0.162098 Ga\n0.790644 0.413763 0.336808 Ga\n0.413762 0.790645 0.836808 Ga\n0.209355 0.586238 0.663192 Ga\n0.209624 0.081676 0.662098 Ga\n0.918324 0.790377 0.837902 Ga\n0.790375 0.918325 0.337902 Ga\n0.586238 0.209357 0.163192 Ga\n0.143301 0.768500 0.930640 S\n0.445505 0.554495 0.750000 S\n0.554494 0.445506 0.250000 S\n0.930598 0.069403 0.750000 S\n0.230490 0.357691 0.571887 S\n0.357691 0.230490 0.071887 S\n0.769510 0.642310 0.428113 S\n0.446008 0.069541 0.748708 S\n0.930459 0.553993 0.751292 S\n0.553992 0.930460 0.251292 S\n0.069540 0.446008 0.248708 S\n0.768499 0.143302 0.430640 S\n0.856699 0.231502 0.069360 S\n0.231500 0.856699 0.569360 S\n0.069401 0.930599 0.250000 S\n0.642309 0.769511 0.928113 S\n",
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"chemical_system": "Ga-S-Tl",
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"density_atomic": 0.039493318688508396,
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"formula_full": "Tl8 Ga8 S16",
"formula_reduced": "TlGaS2",
"formula_anonymous": "ABC2",
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"spacegroup": 15
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{
"id": "jvasp-32764",
"created_at": "2022-09-04T14:37:31.915667Z",
"updated_at": "2022-09-04T14:37:31.915676Z",
"structure_string": "Hf4 I16\n1.0\n7.943328 -0.001393 -2.627623\n-0.875246 7.894961 -2.627623\n-0.011670 -0.013033 12.929741\nHf I\n4 16\ndirect\n0.217614 0.938334 0.624785 Hf\n0.938334 0.217615 0.124785 Hf\n0.782386 0.061666 0.375215 Hf\n0.061666 0.782386 0.875215 Hf\n0.420396 0.687210 0.615427 I\n0.820559 0.052694 0.879651 I\n0.687210 0.420396 0.115427 I\n0.312790 0.579604 0.884574 I\n0.435048 0.186098 0.635204 I\n0.813902 0.564953 0.864796 I\n0.052693 0.820559 0.379651 I\n0.291887 0.056826 0.870279 I\n0.947307 0.179442 0.620350 I\n0.564952 0.813902 0.364796 I\n0.186098 0.435048 0.135204 I\n0.056825 0.291887 0.370279 I\n0.708113 0.943175 0.129721 I\n0.179441 0.947307 0.120349 I\n0.579604 0.312790 0.384574 I\n0.943175 0.708114 0.629721 I\n",
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"elements": [
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"chemical_system": "Hf-I",
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"formula_full": "Hf4 I16",
"formula_reduced": "HfI4",
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{
"id": "jvasp-88797",
"created_at": "2022-09-04T14:35:56.037196Z",
"updated_at": "2022-09-04T14:35:56.037222Z",
"structure_string": "Si4 Pb8 Se16\n1.0\n7.170023 0.000000 0.000000\n0.000000 8.102560 -2.692274\n0.000000 0.101883 13.914315\nSi Pb Se\n4 8 16\ndirect\n0.263070 0.442475 0.642706 Si\n0.763070 0.057524 0.857294 Si\n0.736930 0.557524 0.357294 Si\n0.236930 0.942475 0.142706 Si\n0.845994 0.683746 0.626502 Pb\n0.345995 0.816254 0.873499 Pb\n0.143758 0.809012 0.365133 Pb\n0.643757 0.690988 0.134867 Pb\n0.856242 0.190988 0.634867 Pb\n0.356242 0.309011 0.865133 Pb\n0.654005 0.183746 0.126501 Pb\n0.154005 0.316254 0.373499 Pb\n0.467272 0.515675 0.264323 Se\n0.529064 0.005351 0.737630 Se\n0.532728 0.484324 0.735678 Se\n0.032728 0.015675 0.764323 Se\n0.260836 0.671096 0.043114 Se\n0.760836 0.828904 0.456887 Se\n0.739164 0.328904 0.956887 Se\n0.239164 0.171096 0.543114 Se\n0.970935 0.505351 0.237630 Se\n0.470935 0.994649 0.262371 Se\n0.257794 0.126704 0.052438 Se\n0.757794 0.373296 0.447562 Se\n0.742206 0.873296 0.947562 Se\n0.242206 0.626703 0.552439 Se\n0.029065 0.494649 0.762371 Se\n0.967272 0.984324 0.235678 Se\n",
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}