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{
"id": "jvasp-108923",
"created_at": "2022-09-04T14:38:20.102447Z",
"updated_at": "2022-09-04T14:38:20.102467Z",
"structure_string": "Sr1 La1 Al1 O4\n1.0\n3.638187 0.009920 -5.775431\n-0.294905 3.626228 -5.775431\n-0.009121 -0.009920 6.825828\nSr La Al O\n1 1 1 4\ndirect\n0.642528 0.642528 0.000000 Sr\n0.358018 0.358018 0.000000 La\n0.005552 0.005552 0.000000 Al\n0.838868 0.838868 0.000000 O\n0.163368 0.163368 0.000000 O\n0.995834 0.495834 0.500001 O\n0.495833 0.995834 0.500000 O\n",
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{
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"updated_at": "2022-09-04T14:36:00.986512Z",
"structure_string": "Li2 V2 Ni2 O8\n1.0\n5.097519 0.008189 0.000000\n2.015791 4.682026 -0.000000\n0.000000 -0.000000 6.159695\nLi V Ni O\n2 2 2 8\ndirect\n0.335615 0.335615 0.750001 Li\n0.664385 0.664386 0.250000 Li\n0.352444 0.352445 0.250000 V\n0.647555 0.647556 0.750001 V\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.234983 0.234983 0.025379 O\n0.234983 0.234983 0.474621 O\n0.234307 0.731706 0.250000 O\n0.268296 0.765694 0.750001 O\n0.731705 0.234307 0.250000 O\n0.765693 0.268297 0.750001 O\n0.765017 0.765018 0.974621 O\n0.765017 0.765018 0.525380 O\n",
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{
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"updated_at": "2022-09-04T14:38:20.408060Z",
"structure_string": "Li4 Al4 Fe4 O16\n1.0\n5.678600 0.000000 -0.000000\n-0.000000 5.678600 -0.000000\n-0.000000 -0.000000 7.939215\nLi Al Fe O\n4 4 4 16\ndirect\n0.000000 0.234182 0.000000 Li\n0.000000 0.765818 0.500000 Li\n0.234182 0.000000 0.250000 Li\n0.765818 0.000000 0.750000 Li\n0.253887 0.253887 0.625000 Al\n0.253887 0.746113 0.875001 Al\n0.746113 0.253887 0.375000 Al\n0.746113 0.746113 0.125000 Al\n0.760945 0.500000 0.750000 Fe\n0.500000 0.760945 0.500000 Fe\n0.500000 0.239055 0.000000 Fe\n0.239055 0.500000 0.250000 Fe\n0.731941 0.986194 0.490224 O\n0.731941 0.013806 0.009776 O\n0.733878 0.489403 0.988308 O\n0.733878 0.510597 0.511693 O\n0.510597 0.733878 0.738308 O\n0.510597 0.266122 0.761693 O\n0.489403 0.733878 0.261693 O\n0.013806 0.731941 0.240224 O\n0.266122 0.510597 0.488308 O\n0.266122 0.489403 0.011693 O\n0.268059 0.986194 0.509776 O\n0.268059 0.013806 0.990225 O\n0.986194 0.268059 0.740224 O\n0.013806 0.268059 0.259776 O\n0.489403 0.266122 0.238307 O\n0.986194 0.731941 0.759777 O\n",
"nsites": 28,
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"formula_full": "Li4 Al4 Fe4 O16",
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{
"id": "jvasp-119659",
"created_at": "2022-09-04T14:38:36.677537Z",
"updated_at": "2022-09-04T14:38:36.677558Z",
"structure_string": "Ga2 Fe2 Ni2 O8\n1.0\n5.110179 0.020743 -2.917813\n-1.700861 4.796337 -2.954694\n-0.000065 -0.020743 5.884519\nGa Fe Ni O\n2 2 2 8\ndirect\n0.500000 0.500000 0.000001 Ga\n-0.000000 0.500001 0.500001 Ga\n0.118963 0.868964 0.250001 Fe\n0.881037 0.131037 0.750001 Fe\n0.500000 0.500000 0.500001 Ni\n0.500000 -0.000000 0.000000 Ni\n0.257197 0.738731 0.981534 O\n0.257197 0.275666 0.518468 O\n0.254509 0.741165 0.513346 O\n0.727819 0.741165 0.986656 O\n0.742803 0.261270 0.018468 O\n0.742802 0.724335 0.481534 O\n0.745491 0.258835 0.486655 O\n0.272181 0.258835 0.013345 O\n",
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{
"id": "jvasp-96750",
"created_at": "2022-09-04T14:36:15.811286Z",
"updated_at": "2022-09-04T14:36:15.811306Z",
"structure_string": "Na4 Co4 P4 O16\n1.0\n5.017930 0.000000 0.000000\n0.000000 6.795420 0.000000\n0.000000 0.000000 8.912388\nNa Co P O\n4 4 4 16\ndirect\n0.029728 0.750000 0.647195 Na\n0.970272 0.250000 0.352805 Na\n0.529728 0.250000 0.852805 Na\n0.470272 0.750000 0.147195 Na\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.536007 0.750000 0.823315 P\n0.963993 0.750000 0.323315 P\n0.463993 0.250000 0.176685 P\n0.036007 0.250000 0.676685 P\n0.255709 0.750000 0.382728 O\n0.755709 0.250000 0.117273 O\n0.182215 0.435897 0.620668 O\n0.550873 0.750000 0.647093 O\n0.050873 0.250000 0.852908 O\n0.449127 0.250000 0.352907 O\n0.949127 0.750000 0.147093 O\n0.682215 0.935897 0.879333 O\n0.182215 0.064103 0.620668 O\n0.317785 0.435897 0.120668 O\n0.817785 0.564103 0.379332 O\n0.317785 0.064103 0.120668 O\n0.817785 0.935897 0.379332 O\n0.682215 0.564103 0.879333 O\n0.244291 0.750000 0.882728 O\n0.744291 0.250000 0.617273 O\n",
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],
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"density_atomic": 0.0921346612584981,
"volume": 303.9030004293569,
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"formula_full": "Na4 Co4 P4 O16",
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"spacegroup": 62
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{
"id": "jvasp-58413",
"created_at": "2022-09-04T14:37:36.809526Z",
"updated_at": "2022-09-04T14:37:36.809537Z",
"structure_string": "Li1 Si1 B1 O4\n1.0\n3.871875 0.000000 -2.101093\n-1.140169 3.700193 -2.101093\n0.013186 0.017860 4.642372\nLi Si B O\n1 1 1 4\ndirect\n0.500000 0.500000 0.000001 Li\n0.000000 0.000000 0.000000 Si\n0.250000 0.749999 0.500000 B\n0.144930 0.713901 0.743513 O\n0.598585 0.029611 0.743514 O\n0.970390 0.855069 0.256488 O\n0.286099 0.401416 0.256487 O\n",
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"spacegroup": 82
},
{
"id": "jvasp-119683",
"created_at": "2022-09-04T14:38:52.443035Z",
"updated_at": "2022-09-04T14:38:52.443060Z",
"structure_string": "Zr4 Cr4 Ag4 S16\n1.0\n7.387239 0.019769 0.076491\n0.122001 7.386258 0.076491\n0.039747 0.039201 10.546718\nZr Cr Ag S\n4 4 4 16\ndirect\n-0.000125 0.249704 0.624781 Zr\n0.749704 -0.000125 0.374781 Zr\n0.499875 0.749704 0.124781 Zr\n0.249704 0.499875 0.874781 Zr\n0.000059 0.750066 0.625068 Cr\n0.750066 0.500059 0.875068 Cr\n0.250066 0.000059 0.375068 Cr\n0.500059 0.250066 0.125068 Cr\n0.985123 0.515195 0.250161 Ag\n0.485123 0.015195 0.750161 Ag\n0.515195 0.485123 0.500161 Ag\n0.015195 0.985123 0.000161 Ag\n0.772363 0.516214 0.644273 S\n0.992805 0.269668 0.868588 S\n0.227943 0.983841 0.605919 S\n0.516214 0.272363 0.894273 S\n0.269667 0.492805 0.118588 S\n0.507013 0.730135 0.881210 S\n0.730135 0.007013 0.131210 S\n0.769668 0.992805 0.618588 S\n0.272363 0.016214 0.144273 S\n0.492805 0.769668 0.368588 S\n0.727943 0.483841 0.105919 S\n0.016214 0.772363 0.394273 S\n0.983841 0.727943 0.855919 S\n0.007013 0.230135 0.381210 S\n0.483841 0.227943 0.355919 S\n0.230135 0.507013 0.631210 S\n",
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{
"id": "jvasp-112707",
"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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"density_atomic": 0.06505698616524666,
"volume": 461.1341804829249,
"volume_molar": 9.256716480384728,
"formula_full": "Ba6 Bi2 Ru2 Ir2 O18",
"formula_reduced": "Ba3BiIrRuO9",
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{
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"created_at": "2022-09-04T14:38:45.086572Z",
"updated_at": "2022-09-04T14:38:45.086598Z",
"structure_string": "Ba6 Ho2 Ru2 Ir2 O18\n1.0\n5.915939 0.000000 0.000000\n-2.957970 5.123353 0.000000\n-0.000000 -0.000000 14.580156\nBa Ho Ru Ir O\n6 2 2 2 18\ndirect\n0.000000 0.000000 0.749754 Ba\n0.000000 0.000000 0.249754 Ba\n0.666667 0.333333 0.408169 Ba\n0.333333 0.666666 0.594048 Ba\n0.333333 0.666666 0.908169 Ba\n0.666667 0.333333 0.094047 Ba\n0.000000 0.000000 0.500232 Ho\n0.000000 0.000000 0.000232 Ho\n0.666667 0.333333 0.836945 Ru\n0.333333 0.666666 0.336945 Ru\n0.333333 0.666666 0.164376 Ir\n0.666667 0.333333 0.664376 Ir\n0.491145 0.982289 0.251271 O\n0.982290 0.491145 0.751271 O\n0.508855 0.491145 0.751271 O\n0.508855 0.017710 0.751271 O\n0.350663 0.175331 0.585597 O\n0.824669 0.175331 0.585597 O\n0.824668 0.649337 0.585597 O\n0.647533 0.823766 0.411967 O\n0.352467 0.176233 0.911967 O\n0.176233 0.352467 0.411967 O\n0.649337 0.824668 0.085597 O\n0.175331 0.824668 0.085597 O\n0.175331 0.350663 0.085597 O\n0.491145 0.508855 0.251271 O\n0.823767 0.176233 0.911967 O\n0.823766 0.647533 0.911967 O\n0.176233 0.823766 0.411967 O\n0.017710 0.508855 0.251271 O\n",
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{
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"created_at": "2022-09-04T14:38:44.133760Z",
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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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"created_at": "2022-09-04T14:38:49.350578Z",
"updated_at": "2022-09-04T14:38:49.350605Z",
"structure_string": "Ba3 Mg1 Ta1 Nb1 O9\n1.0\n5.826537 0.000000 0.000000\n-2.913269 5.045928 0.000000\n-0.000000 -0.000000 7.154280\nBa Mg Ta Nb O\n3 1 1 1 9\ndirect\n0.333333 0.666667 0.000606 Ba\n0.666667 0.333333 0.664473 Ba\n0.000000 0.000000 0.333792 Ba\n0.333333 0.666667 0.497143 Mg\n0.666667 0.333333 0.177428 Ta\n0.000000 0.000000 0.821081 Nb\n0.990552 0.495275 0.326455 O\n0.504725 0.495275 0.326455 O\n0.504725 0.009448 0.326455 O\n0.674349 0.837174 0.673839 O\n0.162826 0.837174 0.673839 O\n0.162826 0.325651 0.673839 O\n0.832156 0.167845 0.001531 O\n0.832156 0.664310 0.001531 O\n0.335690 0.167845 0.001531 O\n",
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{
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"created_at": "2022-09-04T14:37:59.212734Z",
"updated_at": "2022-09-04T14:37:59.212757Z",
"structure_string": "Li6 Fe2 Si2 B2 O14\n1.0\n0.000000 4.995538 0.064010\n6.151458 0.000000 0.000000\n0.000000 -0.744487 -8.241282\nLi Fe Si B O\n6 2 2 2 14\ndirect\n0.237427 0.750000 0.103837 Li\n0.747153 0.002406 0.247948 Li\n0.747153 0.497595 0.247948 Li\n0.252847 0.502406 0.752052 Li\n0.252847 0.997595 0.752052 Li\n0.762573 0.250000 0.896163 Li\n0.200747 0.250000 0.314480 Fe\n0.799253 0.750000 0.685520 Fe\n0.725072 0.250000 0.570985 Si\n0.274927 0.750000 0.429015 Si\n0.292113 0.250000 0.038067 B\n0.707887 0.750000 0.961933 B\n0.519672 0.750000 0.823580 O\n0.818937 0.051555 0.699150 O\n0.818937 0.448445 0.699150 O\n0.396214 0.250000 0.522610 O\n0.130754 0.750000 0.595910 O\n0.869246 0.250000 0.404089 O\n0.636263 0.750000 0.113766 O\n0.181063 0.551555 0.300850 O\n0.181063 0.948446 0.300850 O\n0.480328 0.250000 0.176420 O\n0.032405 0.250000 0.086751 O\n0.967595 0.750000 0.913248 O\n0.603786 0.750000 0.477390 O\n0.363737 0.250000 0.886234 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Li",
"Fe",
"Si",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O-Si",
"density": 2.987607084927368,
"density_atomic": 0.10278298775924667,
"volume": 252.9601499900061,
"volume_molar": 5.859083191963575,
"formula_full": "Li6 Fe2 Si2 B2 O14",
"formula_reduced": "Li3FeSiBO7",
"formula_anonymous": "ABCD3E7",
"energy_above_hull": 2.6605285525641023,
"spacegroup": 11
}
]
}