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{
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{
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{
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"structure_string": "Zn3 H12 Br6 O6\n1.0\n-4.085925 5.099219 5.355610\n4.085925 -5.099219 5.355610\n4.085926 5.099219 -5.355610\nZn H Br O\n3 12 6 6\ndirect\n0.344441 0.844441 0.500000 Zn\n0.655559 0.155559 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.090458 0.176979 0.412599 H\n0.235619 0.823021 0.913479 H\n0.764381 0.677859 0.587401 H\n0.909542 0.322141 0.086521 H\n0.909542 0.823021 0.587401 H\n0.764381 0.176979 0.086521 H\n0.235619 0.322141 0.412599 H\n0.090458 0.677859 0.913479 H\n0.829781 0.750129 0.079652 H\n0.329523 0.249871 0.079652 H\n0.670477 0.750129 0.920348 H\n0.170219 0.249871 0.920348 H\n0.500000 0.225460 0.725460 Br\n0.500000 0.774540 0.274540 Br\n0.017497 0.706604 0.310893 Br\n0.604290 0.293396 0.310893 Br\n0.395710 0.706604 0.689107 Br\n0.982503 0.293396 0.689107 Br\n0.152888 0.177053 0.329941 O\n0.152888 0.822947 0.975835 O\n0.847112 0.822947 0.670059 O\n0.847112 0.177053 0.024165 O\n0.801698 0.801698 0.000000 O\n0.198302 0.198302 0.000000 O\n",
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{
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{
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{
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{
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{
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"energy_uncorrected": -64.68168473,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.65e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.530000Z",
"spacegroup": 15
},
{
"id": "mp-1516816",
"created_at": "2022-09-04T14:40:17.241901Z",
"structure_string": "Ba1 Nd1 Hf1 Zr1 O6\n1.0\n-0.000000 -4.187378 -4.187378\n4.187378 -0.000000 -4.187378\n4.187378 -4.187378 0.000000\nBa Nd Hf Zr O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Nd\n-0.000000 0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 Zr\n0.752309 0.247691 0.247691 O\n0.247691 0.752309 0.752309 O\n0.752309 0.247691 0.752309 O\n0.247691 0.752309 0.247691 O\n0.752309 0.752309 0.247691 O\n0.247691 0.247691 0.752309 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Nd",
"Hf",
"Zr",
"O"
],
"chemical_system": "Ba-Hf-Nd-O-Zr",
"density": 7.3195500781892076,
"density_atomic": 0.0680994341639133,
"volume": 146.84409823333186,
"volume_molar": 8.843158293363919,
"formula_full": "Ba1 Nd1 Hf1 Zr1 O6",
"formula_reduced": "BaNdHfZrO6",
"formula_anonymous": "ABCDE6",
"energy": -90.12477106,
"energy_per_atom": -9.012477106,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.00277106,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001877,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.475000Z",
"spacegroup": 216
}
]
}