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{
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"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
},
{
"id": "mp-1516482",
"created_at": "2022-09-04T14:39:27.407612Z",
"structure_string": "Na1 Pr1 Mg1 Nb1 O6\n1.0\n0.000000 -3.996488 -3.996488\n3.996488 -0.000000 -3.996488\n3.996488 -3.996488 0.000000\nNa Pr Mg Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Pr\n-0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Nb\n0.748689 0.251311 0.251311 O\n0.251311 0.748689 0.748689 O\n0.748689 0.251311 0.748689 O\n0.251311 0.748689 0.251311 O\n0.748689 0.748689 0.251311 O\n0.251311 0.251311 0.748689 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Pr",
"Mg",
"Nb",
"O"
],
"chemical_system": "Mg-Na-Nb-O-Pr",
"density": 4.905079855717298,
"density_atomic": 0.0783311431313505,
"volume": 127.66314393282096,
"volume_molar": 7.688054226275878,
"formula_full": "Na1 Pr1 Mg1 Nb1 O6",
"formula_reduced": "NaPrMgNbO6",
"formula_anonymous": "ABCDE6",
"energy": -75.85135224,
"energy_per_atom": -7.585135224,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.72935224,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.249000Z",
"spacegroup": 216
}
]
}