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{
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"structure_string": "Ba12 Nd4 Al8 O30\n1.0\n0.000000 -6.042855 0.000000\n-8.034354 0.000000 0.194340\n-0.017191 0.000000 -18.757205\nBa Nd Al O\n12 4 8 30\ndirect\n0.757274 0.502892 0.416484 Ba\n0.242726 0.497108 0.583516 Ba\n0.757274 0.497108 0.083516 Ba\n0.242726 0.502892 0.916484 Ba\n0.741393 0.966339 0.408769 Ba\n0.258607 0.033661 0.591231 Ba\n0.741393 0.033661 0.091231 Ba\n0.258607 0.966339 0.908769 Ba\n0.725868 0.000000 0.750000 Ba\n0.274132 0.000000 0.250000 Ba\n0.667612 0.500000 0.750000 Ba\n0.332388 0.500000 0.250000 Ba\n0.746534 0.752166 0.590133 Nd\n0.253466 0.247834 0.409867 Nd\n0.746534 0.247834 0.909867 Nd\n0.253466 0.752166 0.090133 Nd\n0.753081 0.753066 0.941615 Al\n0.246919 0.246934 0.058385 Al\n0.753081 0.246934 0.558385 Al\n0.246919 0.753066 0.441615 Al\n0.775123 0.780728 0.234688 Al\n0.224877 0.219272 0.765312 Al\n0.775123 0.219272 0.265312 Al\n0.224877 0.780728 0.734688 Al\n0.212905 0.000000 0.750000 O\n0.787095 0.000000 0.250000 O\n0.488763 0.764635 0.497566 O\n0.511237 0.235365 0.502434 O\n0.488763 0.235365 0.002434 O\n0.511237 0.764635 0.997566 O\n0.759396 0.939475 0.890754 O\n0.240604 0.060525 0.109246 O\n0.759396 0.060525 0.609246 O\n0.240604 0.939475 0.390754 O\n0.007470 0.762198 0.499239 O\n0.992530 0.237802 0.500761 O\n0.007470 0.237802 0.000761 O\n0.992530 0.762198 0.999239 O\n0.314090 0.696465 0.815298 O\n0.685910 0.303535 0.184702 O\n0.314090 0.303535 0.684702 O\n0.685910 0.696465 0.315298 O\n0.438370 0.750366 0.668434 O\n0.561630 0.249634 0.331566 O\n0.438370 0.249634 0.831566 O\n0.561630 0.750366 0.168434 O\n0.966137 0.729985 0.695109 O\n0.033863 0.270015 0.304891 O\n0.966137 0.270015 0.804891 O\n0.033863 0.729985 0.195109 O\n0.755417 0.544619 0.904955 O\n0.244584 0.455381 0.095045 O\n0.755417 0.455381 0.595045 O\n0.244584 0.544619 0.404955 O\n",
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{
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"created_at": "2022-09-04T14:44:06.975246Z",
"structure_string": "Cs2 La2 Zr12 Fe2 Cl36\n1.0\n4.931095 -8.540907 0.000000\n4.931095 8.540907 0.000000\n0.000000 0.000000 18.732912\nCs La Zr Fe Cl\n2 2 12 2 36\ndirect\n0.666667 0.333333 0.750000 Cs\n0.333333 0.666667 0.250000 Cs\n0.666667 0.333333 0.250000 La\n0.333333 0.666667 0.750000 La\n0.219851 0.041975 0.074864 Zr\n0.041975 0.822124 0.925136 Zr\n0.780149 0.958025 0.925136 Zr\n0.219851 0.177876 0.425136 Zr\n0.177876 0.219851 0.925136 Zr\n0.822124 0.780149 0.074864 Zr\n0.958025 0.177876 0.074864 Zr\n0.822124 0.041975 0.425136 Zr\n0.041975 0.219851 0.574864 Zr\n0.177876 0.958025 0.574864 Zr\n0.958025 0.780149 0.425136 Zr\n0.780149 0.822124 0.574864 Zr\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.811775 0.767446 0.841595 Cl\n0.580530 0.853461 0.498818 Cl\n0.456288 0.081121 0.163355 Cl\n0.918879 0.375167 0.163355 Cl\n0.081121 0.456288 0.663355 Cl\n0.767446 0.955671 0.158405 Cl\n0.853461 0.580530 0.998818 Cl\n0.580530 0.727069 0.001182 Cl\n0.272931 0.419470 0.498818 Cl\n0.767446 0.811775 0.341595 Cl\n0.624833 0.543712 0.163355 Cl\n0.955671 0.188225 0.841595 Cl\n0.146539 0.419470 0.001182 Cl\n0.188225 0.955671 0.341595 Cl\n0.456288 0.375167 0.336645 Cl\n0.044329 0.811775 0.158405 Cl\n0.272931 0.853461 0.001182 Cl\n0.232554 0.044329 0.841595 Cl\n0.188225 0.232554 0.158405 Cl\n0.375167 0.918879 0.663355 Cl\n0.146539 0.727069 0.498818 Cl\n0.232554 0.188225 0.658405 Cl\n0.853461 0.272931 0.501182 Cl\n0.624833 0.081121 0.336645 Cl\n0.419470 0.272931 0.998818 Cl\n0.955671 0.767446 0.658405 Cl\n0.727069 0.580530 0.501182 Cl\n0.543712 0.624833 0.663355 Cl\n0.044329 0.232554 0.341595 Cl\n0.419470 0.146539 0.501182 Cl\n0.811775 0.044329 0.658405 Cl\n0.375167 0.456288 0.836645 Cl\n0.543712 0.918879 0.836645 Cl\n0.081121 0.624833 0.836645 Cl\n0.918879 0.543712 0.336645 Cl\n0.727069 0.146539 0.998818 Cl\n",
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{
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"structure_string": "Na8 Bi4 C8 S2 O32\n1.0\n10.209441 0.000000 0.000000\n-0.175120 10.279581 0.000000\n-4.953178 -5.063206 7.464137\nNa Bi C S O\n8 4 8 2 32\ndirect\n0.834392 0.080049 0.760915 Na\n0.836021 0.081185 0.154270 Na\n0.426233 0.076621 0.750959 Na\n0.566737 0.328324 0.252205 Na\n0.826482 0.671955 0.750782 Na\n0.419590 0.662271 0.734962 Na\n0.569615 0.924295 0.253728 Na\n0.185586 0.922894 0.252251 Na\n0.004012 0.502890 0.499085 Bi\n0.006606 0.495805 0.005997 Bi\n0.495307 0.499893 0.998364 Bi\n0.004119 0.999952 0.506186 Bi\n0.836518 0.276162 0.556989 C\n0.770946 0.326071 0.056551 C\n0.771239 0.716357 0.438677 C\n0.782694 0.733757 0.061867 C\n0.218830 0.278516 0.559058 C\n0.218865 0.272496 0.934832 C\n0.220556 0.665725 0.936763 C\n0.169870 0.730362 0.444111 C\n0.377181 0.123379 0.251683 S\n0.629942 0.878470 0.757602 S\n0.825682 0.144935 0.428489 O\n0.889022 0.322020 0.039475 O\n0.852578 0.284403 0.693208 O\n0.782874 0.324060 0.187706 O\n0.832381 0.398482 0.546678 O\n0.434724 0.057880 0.366008 O\n0.445741 0.068446 0.139695 O\n0.640033 0.327729 0.941350 O\n0.886919 0.710721 0.564863 O\n0.797960 0.617199 0.947599 O\n0.201586 0.059728 0.135189 O\n0.436350 0.297989 0.366804 O\n0.351055 0.270684 0.943208 O\n0.221581 0.146351 0.549123 O\n0.899347 0.866542 0.189390 O\n0.652085 0.588946 0.301055 O\n0.339085 0.404815 0.687375 O\n0.092191 0.150621 0.806863 O\n0.648535 0.721842 0.049683 O\n0.775762 0.848698 0.450002 O\n0.575684 0.703613 0.646059 O\n0.808189 0.937715 0.875574 O\n0.090777 0.280064 0.439692 O\n0.217114 0.398703 0.053807 O\n0.352925 0.678672 0.064166 O\n0.575472 0.944167 0.646908 O\n0.568623 0.934959 0.875780 O\n0.178106 0.612178 0.458980 O\n0.211688 0.651311 0.799880 O\n0.148047 0.719022 0.303367 O\n0.097462 0.666356 0.946167 O\n0.182634 0.863722 0.571567 O\n",
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"created_at": "2022-09-04T14:43:13.081035Z",
"structure_string": "Na12 Co2 S8 O32\n1.0\n0.039160 0.000000 -8.417541\n0.000000 -9.313152 0.000000\n-9.091872 0.000000 3.999613\nNa Co S O\n12 2 8 32\ndirect\n0.910688 0.848619 0.553425 Na\n0.089312 0.151381 0.446575 Na\n0.589312 0.348619 0.446575 Na\n0.410688 0.651381 0.553425 Na\n0.532852 0.984712 0.689484 Na\n0.467148 0.015288 0.310516 Na\n0.967148 0.484712 0.310516 Na\n0.032852 0.515288 0.689484 Na\n0.815984 0.362798 0.890017 Na\n0.184016 0.637202 0.109983 Na\n0.684016 0.862798 0.109983 Na\n0.315984 0.137202 0.890017 Na\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.775505 0.694778 0.860033 S\n0.224495 0.305222 0.139967 S\n0.724495 0.194778 0.139967 S\n0.275505 0.805222 0.860033 S\n0.652667 0.647159 0.337477 S\n0.347333 0.352841 0.662523 S\n0.847333 0.147159 0.662523 S\n0.152667 0.852841 0.337477 S\n0.844500 0.815860 0.970137 O\n0.155500 0.184140 0.029863 O\n0.655500 0.315860 0.029863 O\n0.344500 0.684140 0.970137 O\n0.922998 0.603877 0.864130 O\n0.077002 0.396123 0.135870 O\n0.577002 0.103877 0.135870 O\n0.422998 0.896123 0.864130 O\n0.000070 0.915636 0.353919 O\n0.999930 0.084364 0.646081 O\n0.499930 0.415636 0.646081 O\n0.500070 0.584364 0.353919 O\n0.678938 0.755811 0.710590 O\n0.321062 0.244189 0.289410 O\n0.821062 0.255811 0.289410 O\n0.178938 0.744189 0.710590 O\n0.659566 0.606198 0.905945 O\n0.340434 0.393802 0.094055 O\n0.840434 0.106198 0.094055 O\n0.159566 0.893802 0.905945 O\n0.817405 0.602825 0.461994 O\n0.182595 0.397175 0.538006 O\n0.682595 0.102825 0.538006 O\n0.317405 0.897175 0.461994 O\n0.334145 0.406636 0.801632 O\n0.665855 0.593364 0.198368 O\n0.165855 0.906636 0.198368 O\n0.834145 0.093364 0.801632 O\n0.859325 0.306575 0.670112 O\n0.140676 0.693425 0.329888 O\n0.640675 0.806575 0.329888 O\n0.359324 0.193425 0.670112 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Na",
"Co",
"S",
"O"
],
"chemical_system": "Co-Na-O-S",
"density": 2.7133201428725426,
"density_atomic": 0.07591860702999176,
"volume": 711.2880769620447,
"volume_molar": 7.932364667361382,
"formula_full": "Na12 Co2 S8 O32",
"formula_reduced": "Na6Co(SO4)4",
"formula_anonymous": "AB4C6D16",
"energy": -335.67614332,
"energy_per_atom": -6.216224876296296,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.41614332,
"band_gap": 3.1435,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0001289,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.127000Z",
"spacegroup": 14
}
]
}