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{
"id": "mp-1185350",
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"structure_string": "Li2 Ca6\n1.0\n3.745834 -6.487974 0.000000\n3.745834 6.487974 0.000000\n0.000000 0.000000 6.155068\nLi Ca\n2 6\ndirect\n0.333333 0.666667 0.750000 Li\n0.666667 0.333333 0.250000 Li\n0.169033 0.338066 0.250000 Ca\n0.661934 0.830967 0.250000 Ca\n0.169033 0.830967 0.250000 Ca\n0.830967 0.661934 0.750000 Ca\n0.338066 0.169033 0.750000 Ca\n0.830967 0.169033 0.750000 Ca\n",
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{
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{
"id": "mp-1183506",
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{
"id": "mp-1186949",
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"structure_string": "Sb2 Pt6\n1.0\n2.843717 -4.925462 0.000000\n2.843717 4.925462 0.000000\n0.000000 0.000000 4.938773\nSb Pt\n2 6\ndirect\n0.333333 0.666667 0.750000 Sb\n0.666667 0.333333 0.250000 Sb\n0.165305 0.330610 0.250000 Pt\n0.669390 0.834695 0.250000 Pt\n0.165305 0.834695 0.250000 Pt\n0.834695 0.669390 0.750000 Pt\n0.330610 0.165305 0.750000 Pt\n0.834695 0.165305 0.750000 Pt\n",
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{
"id": "mp-6077",
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"structure_string": "Ba6 Sm2 Ru4 O18\n1.0\n2.997143 -5.191204 0.000000\n2.997143 5.191204 0.000000\n0.000000 0.000000 14.791179\nBa Sm Ru O\n6 2 4 18\ndirect\n0.333333 0.666667 0.599118 Ba\n0.000000 0.000000 0.250000 Ba\n0.666667 0.333333 0.400882 Ba\n0.666667 0.333333 0.099118 Ba\n0.333333 0.666667 0.900882 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n0.333333 0.666667 0.334432 Ru\n0.666667 0.333333 0.834432 Ru\n0.666667 0.333333 0.665568 Ru\n0.333333 0.666667 0.165568 Ru\n0.177575 0.822425 0.090812 O\n0.177575 0.355150 0.090812 O\n0.644850 0.822425 0.090812 O\n0.355150 0.177575 0.590812 O\n0.822425 0.644850 0.909188 O\n0.822425 0.177575 0.590812 O\n0.822425 0.644850 0.590812 O\n0.177575 0.822425 0.409188 O\n0.644850 0.822425 0.409188 O\n0.355150 0.177575 0.909188 O\n0.822425 0.177575 0.909188 O\n0.177575 0.355150 0.409188 O\n0.490511 0.981023 0.250000 O\n0.509489 0.490511 0.750000 O\n0.981023 0.490511 0.750000 O\n0.018977 0.509489 0.250000 O\n0.490511 0.509489 0.250000 O\n0.509489 0.018977 0.750000 O\n",
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"density": 6.555170795135694,
"density_atomic": 0.065179782342735,
"volume": 460.2654216034495,
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"formula_full": "Ba6 Sm2 Ru4 O18",
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{
"id": "mp-1186264",
"created_at": "2022-09-04T14:40:30.203178Z",
"structure_string": "Nd6 Br2\n1.0\n3.584876 -6.209187 0.000000\n3.584876 6.209187 0.000000\n0.000000 0.000000 5.601452\nNd Br\n6 2\ndirect\n0.169453 0.338905 0.250000 Nd\n0.661095 0.830547 0.250000 Nd\n0.169453 0.830547 0.250000 Nd\n0.830547 0.661095 0.750000 Nd\n0.338905 0.169453 0.750000 Nd\n0.830547 0.169453 0.750000 Nd\n0.333333 0.666667 0.750000 Br\n0.666667 0.333333 0.250000 Br\n",
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{
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{
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"structure_string": "Yb2\n1.0\n1.926436 -3.336685 0.000000\n1.926436 3.336685 0.000000\n0.000000 0.000000 6.377047\nYb\n2\ndirect\n0.333333 0.666667 0.250000 Yb\n0.666667 0.333333 0.750000 Yb\n",
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{
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"id": "mp-19337",
"created_at": "2022-09-04T14:40:31.714903Z",
"structure_string": "Ba12 Co4 Sb8 O36\n1.0\n5.944713 0.001166 0.000937\n2.973759 -5.162435 14.702977\n-0.002013 -10.289969 0.012695\nBa Co Sb O\n12 4 8 36\ndirect\n0.374720 0.250436 0.374792 Ba\n0.874656 0.250662 0.874551 Ba\n0.124959 0.750081 0.125011 Ba\n0.625673 0.748815 0.625649 Ba\n0.956300 0.087336 0.289100 Ba\n0.456506 0.086983 0.790272 Ba\n0.793252 0.413294 0.126062 Ba\n0.293651 0.413566 0.626807 Ba\n0.206353 0.586430 0.873218 Ba\n0.706747 0.586704 0.373912 Ba\n0.043702 0.912661 0.710832 Ba\n0.543490 0.913025 0.209788 Ba\n0.249972 0.500064 0.249988 Co\n0.500038 0.999922 0.500047 Co\n0.750027 0.499945 0.750001 Co\n0.999965 0.000069 0.999941 Co\n0.326036 0.347855 0.992700 Sb\n0.825900 0.348132 0.492479 Sb\n0.674107 0.651859 0.007591 Sb\n0.173959 0.652151 0.507231 Sb\n0.575948 0.848024 0.909442 Sb\n0.075904 0.848191 0.409414 Sb\n0.424124 0.151868 0.090549 Sb\n0.924019 0.151917 0.590588 Sb\n0.625165 0.749673 0.106913 O\n0.125292 0.749685 0.606872 O\n0.374793 0.250239 0.893110 O\n0.874743 0.250405 0.393086 O\n0.847208 0.749930 0.884365 O\n0.347134 0.750076 0.384191 O\n0.152796 0.249959 0.115721 O\n0.652851 0.250038 0.615730 O\n0.597343 0.249869 0.115785 O\n0.097054 0.250044 0.615776 O\n0.402861 0.749945 0.884314 O\n0.902743 0.750144 0.384132 O\n0.707901 0.584042 0.877231 O\n0.207925 0.584276 0.377323 O\n0.457932 0.084140 0.288897 O\n0.957996 0.083931 0.789258 O\n0.788368 0.915690 0.957596 O\n0.288357 0.915907 0.457456 O\n0.704209 0.084247 0.042401 O\n0.204038 0.084228 0.542494 O\n0.461716 0.583878 0.123535 O\n0.962187 0.584039 0.623535 O\n0.295861 0.915704 0.957634 O\n0.795890 0.915825 0.457486 O\n0.211612 0.084260 0.042450 O\n0.711670 0.084145 0.542506 O\n0.292104 0.415689 0.122697 O\n0.792088 0.415991 0.622751 O\n0.537800 0.415957 0.876470 O\n0.038287 0.416127 0.376469 O\n0.954511 0.583850 0.123577 O\n0.454487 0.583955 0.623718 O\n0.045521 0.416043 0.876277 O\n0.545482 0.416152 0.376435 O\n0.542058 0.915862 0.711110 O\n0.042013 0.916068 0.210735 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Ba",
"Co",
"Sb",
"O"
],
"chemical_system": "Ba-Co-O-Sb",
"density": 6.342568864432062,
"density_atomic": 0.06674259306761063,
"volume": 898.9761596349673,
"volume_molar": 9.02293495534334,
"formula_full": "Ba12 Co4 Sb8 O36",
"formula_reduced": "Ba3CoSb2O9",
"formula_anonymous": "AB2C3D9",
"energy": -408.89973577,
"energy_per_atom": -6.814995596166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.61573577,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000012,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.084000Z",
"spacegroup": 194
}
]
}