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"structure_string": "Na1 Zr1 Cu1 W1 O6\n1.0\n0.000000 -4.019572 -4.019572\n4.019572 0.000000 -4.019572\n4.019572 -4.019572 0.000000\nNa Zr Cu W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Zr\n0.750000 0.750000 0.750000 Cu\n0.500000 0.500000 0.500000 W\n0.741422 0.258578 0.258578 O\n0.258578 0.741422 0.741422 O\n0.741422 0.258578 0.741422 O\n0.258578 0.741422 0.258578 O\n0.741422 0.741422 0.258578 O\n0.258578 0.258578 0.741422 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Zr",
"Cu",
"W",
"O"
],
"chemical_system": "Cu-Na-O-W-Zr",
"density": 5.850083231833002,
"density_atomic": 0.0769893348264281,
"volume": 129.88812051104128,
"volume_molar": 7.822045447693337,
"formula_full": "Na1 Zr1 Cu1 W1 O6",
"formula_reduced": "NaZrCuWO6",
"formula_anonymous": "ABCDE6",
"energy": -79.26052195,
"energy_per_atom": -7.926052195,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.70052195,
"band_gap": 0.7944999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.231000Z",
"spacegroup": 216
},
{
"id": "mp-1173178",
"created_at": "2022-09-04T14:40:29.001191Z",
"structure_string": "Sr2 La2 Cu2 Ru2 O12\n1.0\n0.000000 -5.812422 0.000000\n-5.703432 0.000000 -0.009193\n-0.013200 0.000000 -7.708990\nSr La Cu Ru O\n2 2 2 2 12\ndirect\n0.466508 0.503006 0.751633 Sr\n0.033492 0.003006 0.251633 Sr\n0.945713 0.988357 0.753075 La\n0.554287 0.488357 0.253075 La\n0.485300 0.996049 0.002762 Cu\n0.014700 0.496049 0.502762 Cu\n0.490737 0.000064 0.500344 Ru\n0.009263 0.500064 0.000344 Ru\n0.018193 0.407620 0.750913 O\n0.526726 0.067787 0.750323 O\n0.973274 0.567787 0.250323 O\n0.481807 0.907620 0.250913 O\n0.197333 0.783759 0.955093 O\n0.704504 0.731269 0.536564 O\n0.761460 0.208524 0.456527 O\n0.289777 0.313564 0.042767 O\n0.795496 0.231269 0.036564 O\n0.302667 0.283759 0.455093 O\n0.210223 0.813564 0.542767 O\n0.738540 0.708524 0.956527 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"La",
"Cu",
"Ru",
"O"
],
"chemical_system": "Cu-La-O-Ru-Sr",
"density": 6.330547859025839,
"density_atomic": 0.07826008334795422,
"volume": 255.55812292043535,
"volume_molar": 7.69503494294122,
"formula_full": "Sr2 La2 Cu2 Ru2 O12",
"formula_reduced": "SrLaCuRuO6",
"formula_anonymous": "ABCDE6",
"energy": -146.06497789,
"energy_per_atom": -7.303248894499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.82097789,
"band_gap": 0.0137,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0019627,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.514000Z",
"spacegroup": 7
}
]
}