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{
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"id": "mp-39159",
"created_at": "2022-09-04T14:39:37.923966Z",
"structure_string": "Ca4 La4 Ti4 Cr4 O24\n1.0\n-5.492606 -5.550699 -0.002299\n5.486381 0.000000 7.789099\n-5.492606 5.550699 -0.002299\nCa La Ti Cr O\n4 4 4 4 24\ndirect\n0.400503 0.749690 0.859219 Ca\n0.900503 0.749690 0.359219 Ca\n0.109219 0.249690 0.150503 Ca\n0.609219 0.249690 0.650503 Ca\n0.387891 0.750617 0.355940 La\n0.887891 0.750617 0.855940 La\n0.105941 0.250617 0.637892 La\n0.605941 0.250617 0.137892 La\n0.250272 0.001375 0.251061 Ti\n0.750272 0.001375 0.751061 Ti\n0.501061 0.501375 0.000272 Ti\n0.001061 0.501375 0.500272 Ti\n0.999877 0.499589 0.999347 Cr\n0.749347 0.999589 0.249877 Cr\n0.499877 0.499589 0.499347 Cr\n0.249347 0.999589 0.749877 Cr\n0.349278 0.252546 0.829238 O\n0.849278 0.252546 0.329238 O\n0.579238 0.752546 0.599278 O\n0.079238 0.752546 0.099278 O\n0.762877 0.960750 0.977990 O\n0.262877 0.960750 0.477990 O\n0.227990 0.460750 0.512877 O\n0.727990 0.460750 0.012877 O\n0.553568 0.540217 0.772130 O\n0.053568 0.540217 0.272130 O\n0.022130 0.040217 0.303568 O\n0.522130 0.040217 0.803568 O\n0.474994 0.957085 0.191910 O\n0.974994 0.957085 0.691910 O\n0.941910 0.457085 0.724994 O\n0.441910 0.457085 0.224994 O\n0.273267 0.541139 0.983464 O\n0.773267 0.541139 0.483464 O\n0.733464 0.041139 0.523267 O\n0.233464 0.041139 0.023267 O\n0.921731 0.246992 0.905442 O\n0.421731 0.246992 0.405442 O\n0.155442 0.746992 0.671731 O\n0.655442 0.746992 0.171731 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ca",
"La",
"Ti",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-La-O-Ti",
"density": 5.24376443368578,
"density_atomic": 0.08424511080693436,
"volume": 474.805001938552,
"volume_molar": 7.148356388065083,
"formula_full": "Ca4 La4 Ti4 Cr4 O24",
"formula_reduced": "CaLaTiCrO6",
"formula_anonymous": "ABCDE6",
"energy": -351.78066893,
"energy_per_atom": -8.79451672325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -327.29666893,
"band_gap": 2.3315,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.39e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.590000Z",
"spacegroup": 7
}
]
}