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{
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{
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"structure_string": "U4 Ga12 Ni1\n1.0\n-4.285905 4.285905 4.285905\n4.285905 -4.285905 4.285905\n4.285905 4.285905 -4.285905\nU Ga Ni\n4 12 1\ndirect\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.500000 U\n0.000000 0.500000 0.000000 U\n0.500000 0.000000 0.000000 U\n0.500000 0.750000 0.250000 Ga\n0.500000 0.250000 0.750000 Ga\n0.250000 0.500000 0.750000 Ga\n0.750000 0.500000 0.250000 Ga\n0.750000 0.250000 0.500000 Ga\n0.250000 0.750000 0.500000 Ga\n0.000000 0.285211 0.285211 Ga\n0.000000 0.714789 0.714789 Ga\n0.285211 0.000000 0.285211 Ga\n0.714789 0.000000 0.714789 Ga\n0.285211 0.285211 0.000000 Ga\n0.714789 0.714789 0.000000 Ga\n0.000000 0.000000 0.000000 Ni\n",
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{
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"structure_string": "Ba2 Y1 Co1 Cu2 O7\n1.0\n3.866296 0.000251 0.000000\n0.000254 3.919301 -0.000004\n0.000001 -0.000013 11.819924\nBa Y Co Cu O\n2 1 1 2 7\ndirect\n0.500000 0.499997 0.183836 Ba\n0.500000 0.500002 0.816154 Ba\n0.500001 0.500001 0.500010 Y\n0.999999 0.000001 0.000006 Co\n0.000001 0.999997 0.359785 Cu\n0.000001 0.000002 0.640213 Cu\n0.000000 0.500001 0.000000 O\n0.499999 0.999999 0.377763 O\n0.500000 0.999998 0.622236 O\n0.999999 0.999999 0.152653 O\n0.999999 0.000002 0.847347 O\n0.000000 0.499999 0.377967 O\n0.000001 0.500000 0.622033 O\n",
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{
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{
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{
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{
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],
"chemical_system": "Ba-Bi-K-O-Yb",
"density": 7.165845147199503,
"density_atomic": 0.06056310422278018,
"volume": 660.4681268129981,
"volume_molar": 9.943580067903513,
"formula_full": "K2 Ba6 Yb3 Bi5 O24",
"formula_reduced": "K2Ba6Yb3Bi5O24",
"formula_anonymous": "A2B3C5D6E24",
"energy": -247.62458726,
"energy_per_atom": -6.1906146815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -231.13658726,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.9892459,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.686000Z",
"spacegroup": 65
},
{
"id": "mp-1198495",
"created_at": "2022-09-04T14:45:31.279445Z",
"structure_string": "Sr2 H20 Pb4 Br12 O10\n1.0\n6.252638 7.767884 0.000000\n-6.252638 7.767884 0.000000\n0.000000 3.933345 8.578831\nSr H Pb Br O\n2 20 4 12 10\ndirect\n0.979462 0.020538 0.250000 Sr\n0.020538 0.979462 0.750000 Sr\n0.090929 0.333674 0.094277 H\n0.666326 0.909071 0.405723 H\n0.909071 0.666326 0.905723 H\n0.333674 0.090929 0.594277 H\n0.060744 0.298339 0.276083 H\n0.701661 0.939256 0.223917 H\n0.939256 0.701661 0.723917 H\n0.298339 0.060744 0.776083 H\n0.225967 0.895742 0.433388 H\n0.104258 0.774033 0.066612 H\n0.774033 0.104258 0.566612 H\n0.895742 0.225967 0.933388 H\n0.227356 0.059031 0.382369 H\n0.940969 0.772644 0.117631 H\n0.772644 0.940969 0.617631 H\n0.059031 0.227356 0.882369 H\n0.785027 0.324343 0.226614 H\n0.675657 0.214973 0.273386 H\n0.214973 0.675657 0.773386 H\n0.324343 0.785027 0.726614 H\n0.451289 0.266268 0.967244 Pb\n0.733732 0.548711 0.532756 Pb\n0.548711 0.733732 0.032756 Pb\n0.266268 0.451289 0.467244 Pb\n0.432770 0.183753 0.318637 Br\n0.816247 0.567230 0.181363 Br\n0.567230 0.816247 0.681363 Br\n0.183753 0.432770 0.818637 Br\n0.696218 0.435618 0.888064 Br\n0.564382 0.303782 0.611936 Br\n0.303782 0.564382 0.111936 Br\n0.435618 0.696218 0.388064 Br\n0.687641 0.015388 0.969381 Br\n0.984612 0.312359 0.530619 Br\n0.312359 0.984612 0.030619 Br\n0.015388 0.687641 0.469381 Br\n0.090658 0.254238 0.189045 O\n0.745762 0.909342 0.310955 O\n0.909342 0.745762 0.810955 O\n0.254238 0.090658 0.689045 O\n0.160706 0.985690 0.432690 O\n0.014310 0.839294 0.067310 O\n0.839294 0.014310 0.567310 O\n0.985690 0.160706 0.932690 O\n0.777837 0.222163 0.250000 O\n0.222163 0.777837 0.750000 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Sr",
"H",
"Pb",
"Br",
"O"
],
"chemical_system": "Br-H-O-Pb-Sr",
"density": 4.270270748543467,
"density_atomic": 0.05759928760649176,
"volume": 833.3436400798495,
"volume_molar": 10.455234795857564,
"formula_full": "Sr2 H20 Pb4 Br12 O10",
"formula_reduced": "SrH10Pb2Br6O5",
"formula_anonymous": "AB2C5D6E10",
"energy": -223.69348962,
"energy_per_atom": -4.6602810337500005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.41548962,
"band_gap": 3.5798,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014414,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.180000Z",
"spacegroup": 15
}
]
}