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{
"id": "jvasp-110283",
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"structure_string": "Ba1 La1 Ti1 Cu1 O6\n1.0\n4.850076 -0.000000 2.800193\n1.616692 4.572695 2.800193\n-0.000000 -0.000000 5.600385\nBa La Ti Cu O\n1 1 1 1 6\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500001 0.500000 La\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750001 0.750000 Cu\n0.003178 0.496822 0.496822 O\n0.496822 0.003179 0.003178 O\n0.003178 0.496822 0.003178 O\n0.496822 0.003179 0.496821 O\n0.496822 0.496822 0.003178 O\n0.003179 0.003179 0.496822 O\n",
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{
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"structure_string": "Na8 Al6 Si6 Br2 O24\n1.0\n8.980926 -0.000000 0.000000\n0.000000 8.980926 0.000000\n-0.000000 -0.000000 8.980926\nNa Al Si Br O\n8 6 6 2 24\ndirect\n0.183609 0.183609 0.183609 Na\n0.683609 0.683609 0.683609 Na\n0.316392 0.683609 0.316392 Na\n0.316392 0.316392 0.683609 Na\n0.683609 0.316392 0.316392 Na\n0.816392 0.816392 0.183609 Na\n0.816392 0.183609 0.816392 Na\n0.183609 0.816392 0.816392 Na\n0.000000 0.750000 0.500000 Al\n0.250000 0.500000 0.000000 Al\n0.500000 0.000000 0.750000 Al\n0.750000 0.500000 0.000000 Al\n0.000000 0.250000 0.500000 Al\n0.500000 0.000000 0.250000 Al\n0.500000 0.250000 0.000000 Si\n0.500000 0.750000 0.000000 Si\n0.000000 0.500000 0.250000 Si\n0.000000 0.500000 0.750000 Si\n0.250000 0.000000 0.500000 Si\n0.750000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.500000 Br\n0.360571 0.649496 0.061930 O\n0.139429 0.438070 0.149496 O\n0.938070 0.360571 0.350504 O\n0.061930 0.639429 0.350504 O\n0.149496 0.139429 0.438070 O\n0.438070 0.149496 0.139429 O\n0.561931 0.850505 0.139429 O\n0.149496 0.860571 0.561931 O\n0.561931 0.149496 0.860571 O\n0.850505 0.860571 0.438070 O\n0.850505 0.139429 0.561931 O\n0.350504 0.061930 0.639429 O\n0.139429 0.561931 0.850505 O\n0.860571 0.438070 0.850505 O\n0.860571 0.561931 0.149496 O\n0.061930 0.360571 0.649496 O\n0.938070 0.639429 0.649496 O\n0.350504 0.938070 0.360571 O\n0.649496 0.938070 0.639429 O\n0.639429 0.350504 0.061930 O\n0.639429 0.649496 0.938070 O\n0.360571 0.350504 0.938070 O\n0.438070 0.850505 0.860571 O\n0.649496 0.061930 0.360571 O\n",
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"formula_full": "Na8 Al6 Si6 Br2 O24",
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{
"id": "jvasp-42166",
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"updated_at": "2022-09-04T14:37:55.322025Z",
"structure_string": "Li4 Mn2 Fe2 B4 O12\n1.0\n5.149024 -0.112854 -0.054432\n0.126917 5.969120 0.050397\n0.083040 1.602439 7.912070\nLi Mn Fe B O\n4 2 2 4 12\ndirect\n0.915907 0.537662 0.147619 Li\n0.427133 0.032160 0.648048 Li\n0.572867 0.967840 0.351952 Li\n0.084092 0.462338 0.852382 Li\n0.906876 0.257814 0.502579 Mn\n0.093124 0.742187 0.497422 Mn\n0.423231 0.793312 0.014756 Fe\n0.576768 0.206689 0.985245 Fe\n0.590277 0.571159 0.670161 B\n0.928524 0.904432 0.827839 B\n0.071475 0.095569 0.172161 B\n0.409722 0.428842 0.329840 B\n0.060865 0.002920 0.682925 O\n0.950390 0.248669 0.044218 O\n0.939135 0.997081 0.317076 O\n0.336167 0.045176 0.160196 O\n0.554410 0.549316 0.196235 O\n0.518568 0.253052 0.448212 O\n0.146455 0.482541 0.342395 O\n0.853544 0.517459 0.657606 O\n0.481431 0.746949 0.551789 O\n0.445590 0.450685 0.803765 O\n0.663833 0.954825 0.839805 O\n0.049609 0.751332 0.955783 O\n",
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{
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"structure_string": "Na2 Al2 P2 O8 F2\n1.0\n5.067300 -0.013886 -1.388030\n-1.711965 4.769371 -1.388030\n0.001402 0.001986 6.934571\nNa Al P O F\n2 2 2 8 2\ndirect\n0.332050 0.667952 0.750000 Na\n0.667951 0.332049 0.250000 Na\n-0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.682807 0.317193 0.750000 P\n0.317194 0.682807 0.250000 P\n0.304828 0.885769 0.122304 O\n0.114231 0.695173 0.377696 O\n0.238581 0.378923 0.096933 O\n0.621077 0.761419 0.403067 O\n0.761419 0.621077 0.903067 O\n0.378923 0.238581 0.596933 O\n0.695173 0.114231 0.877696 O\n0.885769 0.304827 0.622304 O\n0.929458 0.070541 0.250000 F\n0.070542 0.929459 0.750000 F\n",
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{
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"created_at": "2022-09-04T14:37:34.088178Z",
"updated_at": "2022-09-04T14:37:34.088205Z",
"structure_string": "Na4 Zr8 S4 N8 Cl4\n1.0\n0.000000 6.379323 -0.001584\n7.323312 0.000000 0.000000\n0.000000 -2.077595 -9.939141\nNa Zr S N Cl\n4 8 4 8 4\ndirect\n0.738255 0.875962 0.992456 Na\n0.238255 0.624038 0.992456 Na\n0.761744 0.375962 0.007543 Na\n0.261744 0.124038 0.007543 Na\n0.472967 0.633136 0.632748 Zr\n0.554238 0.880762 0.372659 Zr\n0.945760 0.380762 0.627340 Zr\n0.054238 0.619238 0.372659 Zr\n0.445761 0.119238 0.627340 Zr\n0.527031 0.366864 0.367251 Zr\n0.972967 0.866864 0.632748 Zr\n0.027032 0.133136 0.367251 Zr\n0.646676 0.122856 0.189797 S\n0.146676 0.377144 0.189797 S\n0.853323 0.622856 0.810203 S\n0.353323 0.877144 0.810203 S\n0.902560 0.866382 0.411752 N\n0.402561 0.633618 0.411752 N\n0.872409 0.385920 0.412643 N\n0.372410 0.114080 0.412644 N\n0.127589 0.614080 0.587356 N\n0.597438 0.366382 0.588247 N\n0.097438 0.133618 0.588247 N\n0.627589 0.885920 0.587356 N\n0.135869 0.870040 0.169737 Cl\n0.635868 0.629960 0.169737 Cl\n0.364130 0.370040 0.830263 Cl\n0.864130 0.129960 0.830263 Cl\n",
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{
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"created_at": "2022-09-04T14:37:35.928138Z",
"updated_at": "2022-09-04T14:37:35.928159Z",
"structure_string": "Li4 Fe2 As2 C2 O14\n1.0\n0.000000 5.018637 -0.005231\n6.560819 0.000000 0.000000\n0.000000 -0.377462 -8.581615\nLi Fe As C O\n4 2 2 2 14\ndirect\n0.792964 0.482920 0.204025 Li\n0.792964 0.017080 0.204025 Li\n0.207037 0.517081 0.795974 Li\n0.207037 0.982920 0.795974 Li\n0.219944 0.250000 0.344786 Fe\n0.780057 0.750000 0.655213 Fe\n0.281021 0.750000 0.417660 As\n0.718980 0.250000 0.582339 As\n0.256968 0.250000 0.047810 C\n0.743033 0.750000 0.952189 C\n0.543965 0.750000 0.847146 O\n0.828109 0.044123 0.687333 O\n0.828109 0.455877 0.687333 O\n0.175984 0.750000 0.606488 O\n0.373926 0.250000 0.557235 O\n0.626075 0.750000 0.442765 O\n0.020239 0.250000 0.105145 O\n0.171892 0.544123 0.312667 O\n0.171892 0.955877 0.312667 O\n0.456036 0.250000 0.152853 O\n0.979762 0.750000 0.894854 O\n0.705576 0.750000 0.097225 O\n0.824017 0.250000 0.393512 O\n0.294425 0.250000 0.902774 O\n",
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"structure_string": "Fe2 Te4 H3 Cl1 O12\n1.0\n5.123516 0.021333 0.042430\n1.531598 6.554825 0.008354\n1.759999 2.309268 8.516827\nFe Te H Cl O\n2 4 3 1 12\ndirect\n0.723164 0.148334 0.446380 Fe\n0.276837 0.851666 0.553620 Fe\n0.886232 0.663120 0.309913 Te\n0.113769 0.336879 0.690087 Te\n0.658300 0.830405 0.835304 Te\n0.341702 0.169594 0.164696 Te\n0.558413 0.534950 0.209588 H\n0.441589 0.465049 0.790412 H\n0.000000 0.500000 -0.000000 H\n0.000000 0.000000 0.000000 Cl\n0.112170 0.041095 0.352327 O\n0.887832 0.958904 0.647673 O\n0.545899 0.290036 0.261430 O\n0.454102 0.709963 0.738570 O\n0.407156 0.315859 0.808659 O\n0.808188 0.406700 0.463734 O\n0.363441 0.132454 0.588620 O\n0.636560 0.867546 0.411379 O\n0.191814 0.593299 0.536265 O\n0.899196 0.565300 0.880037 O\n0.592846 0.684140 0.191340 O\n0.100806 0.434699 0.119962 O\n",
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"structure_string": "K2 Na1 V1 O1 F5\n1.0\n5.080995 0.028838 2.909968\n1.700462 4.809633 2.945287\n-0.020392 0.028838 5.855254\nK Na V O F\n2 1 1 1 5\ndirect\n0.255170 0.244830 0.255170 K\n0.755171 0.744830 0.755170 K\n0.503600 0.496400 0.503600 Na\n0.018775 0.981224 0.018776 V\n0.220906 0.779094 0.220906 O\n0.226291 0.239271 0.760729 F\n0.760730 0.239271 0.226291 F\n0.226291 0.773709 0.760729 F\n0.760730 0.773709 0.226291 F\n0.772339 0.227662 0.772338 F\n",
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{
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{
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"structure_string": "Na4 Ga2 P2 C2 O14\n1.0\n0.000000 5.139570 0.019973\n6.491386 0.000000 0.000000\n0.000000 -0.106800 -8.908029\nNa Ga P C O\n4 2 2 2 14\ndirect\n0.771060 0.506619 0.221565 Na\n0.771060 0.993382 0.221565 Na\n0.228940 0.493381 0.778435 Na\n0.228940 0.006619 0.778435 Na\n0.217673 0.250000 0.357204 Ga\n0.782327 0.750000 0.642797 Ga\n0.280484 0.750000 0.426688 P\n0.719516 0.250000 0.573312 P\n0.287296 0.250000 0.081813 C\n0.712704 0.750000 0.918187 C\n0.530321 0.750000 0.810039 O\n0.800142 0.058011 0.663984 O\n0.800142 0.441989 0.663984 O\n0.146999 0.750000 0.582016 O\n0.416173 0.250000 0.545983 O\n0.583827 0.750000 0.454018 O\n0.052107 0.250000 0.134400 O\n0.199858 0.558011 0.336016 O\n0.199858 0.941990 0.336016 O\n0.469679 0.250000 0.189961 O\n0.947892 0.750000 0.865601 O\n0.656145 0.750000 0.054651 O\n0.853001 0.250000 0.417985 O\n0.343854 0.250000 0.945350 O\n",
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{
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"created_at": "2022-09-04T14:37:36.923628Z",
"updated_at": "2022-09-04T14:37:36.923649Z",
"structure_string": "Li1 Mn3 Al2 H6 O12\n1.0\n5.030389 -0.037320 0.010987\n-2.482786 4.375112 0.010761\n-0.869362 -1.479678 9.465502\nLi Mn Al H O\n1 3 2 6 12\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.666599 0.333401 0.000000 Mn\n0.333400 0.666599 0.000000 Mn\n0.166668 0.833332 0.500000 Al\n0.833332 0.166667 0.500000 Al\n0.569583 0.917417 0.708940 H\n0.917422 0.569584 0.708941 H\n0.221830 0.221829 0.708930 H\n0.430416 0.082582 0.291060 H\n0.778170 0.778170 0.291070 H\n0.082577 0.430415 0.291059 H\n0.299047 0.299046 0.897397 O\n0.823732 0.823731 0.394981 O\n0.700952 0.700953 0.102603 O\n0.465032 0.106321 0.394972 O\n0.367495 0.034040 0.102584 O\n0.106319 0.465031 0.394973 O\n0.034039 0.367495 0.102584 O\n0.965961 0.632504 0.897416 O\n0.893680 0.534968 0.605027 O\n0.632504 0.965959 0.897416 O\n0.534967 0.893678 0.605028 O\n0.176268 0.176268 0.605019 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Al",
"H",
"O"
],
"chemical_system": "Al-H-Li-Mn-O",
"density": 3.389419124499057,
"density_atomic": 0.11560292990429566,
"volume": 207.60719490300903,
"volume_molar": 5.209332293727813,
"formula_full": "Li1 Mn3 Al2 H6 O12",
"formula_reduced": "LiMn3Al2(HO2)6",
"formula_anonymous": "AB2C3D6E12",
"energy_above_hull": 3.1697112218390804,
"spacegroup": 12
}
]
}