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{
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"created_at": "2022-09-04T14:40:18.328155Z",
"structure_string": "Te4 O4 F8\n1.0\n8.365482 0.000000 0.000000\n0.000000 5.455771 0.000000\n0.000000 0.637552 5.661372\nTe O F\n4 4 8\ndirect\n0.147453 0.480311 0.347808 Te\n0.910699 0.873003 0.964750 Te\n0.647453 0.519689 0.652192 Te\n0.410699 0.126997 0.035250 Te\n0.605618 0.305875 0.945188 O\n0.853158 0.605785 0.774654 O\n0.105618 0.694125 0.054812 O\n0.353158 0.394215 0.225346 O\n0.330876 0.341006 0.728614 F\n0.830876 0.658994 0.271386 F\n0.046366 0.002080 0.700838 F\n0.764859 0.233174 0.565010 F\n0.546366 0.997920 0.299162 F\n0.569471 0.807687 0.840456 F\n0.264859 0.766826 0.434990 F\n0.069471 0.192313 0.159544 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Te",
"O",
"F"
],
"chemical_system": "F-O-Te",
"density": 4.668174326629967,
"density_atomic": 0.06192288584481999,
"volume": 258.3858904783011,
"volume_molar": 9.725226267864207,
"formula_full": "Te4 O4 F8",
"formula_reduced": "TeOF2",
"formula_anonymous": "ABC2",
"energy": -81.5442051,
"energy_per_atom": -5.09651281875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.1002051,
"band_gap": 3.9577,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0017469,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.325000Z",
"spacegroup": 4
},
{
"id": "mp-559770",
"created_at": "2022-09-04T14:40:18.333879Z",
"structure_string": "Nd16 Ga8 O36\n1.0\n11.077742 0.000000 0.000000\n0.000000 7.817944 0.000000\n0.000000 3.793137 11.017009\nNd Ga O\n16 8 36\ndirect\n0.605898 0.477675 0.283325 Nd\n0.894102 0.477675 0.783325 Nd\n0.123260 0.335862 0.568172 Nd\n0.091097 0.023396 0.193877 Nd\n0.591097 0.976604 0.306123 Nd\n0.876740 0.664138 0.431828 Nd\n0.408903 0.023396 0.693877 Nd\n0.376740 0.335862 0.068172 Nd\n0.379987 0.834906 0.088857 Nd\n0.120013 0.834906 0.588857 Nd\n0.394102 0.522325 0.716675 Nd\n0.623260 0.664138 0.931828 Nd\n0.105898 0.522325 0.216675 Nd\n0.908903 0.976604 0.806123 Nd\n0.620013 0.165094 0.911143 Nd\n0.879987 0.165094 0.411143 Nd\n0.814507 0.783871 0.126170 Ga\n0.317173 0.656051 0.385810 Ga\n0.182827 0.656051 0.885810 Ga\n0.682827 0.343949 0.614190 Ga\n0.817173 0.343949 0.114190 Ga\n0.685493 0.783871 0.626170 Ga\n0.314507 0.216129 0.373830 Ga\n0.185493 0.216129 0.873830 Ga\n0.250805 0.432852 0.386761 O\n0.770220 0.361005 0.959849 O\n0.226956 0.785975 0.250699 O\n0.994078 0.077883 0.605284 O\n0.490438 0.566365 0.104057 O\n0.972638 0.297044 0.175372 O\n0.229040 0.234329 0.231661 O\n0.475746 0.216184 0.337537 O\n0.527362 0.297044 0.675372 O\n0.494078 0.922117 0.894716 O\n0.273044 0.785975 0.750699 O\n0.729040 0.765671 0.268339 O\n0.729780 0.361005 0.459849 O\n0.270960 0.234329 0.731661 O\n0.009562 0.566365 0.604057 O\n0.264365 0.074022 0.524960 O\n0.524254 0.783816 0.662463 O\n0.235635 0.074022 0.024960 O\n0.024254 0.216184 0.837537 O\n0.229780 0.638995 0.040151 O\n0.249195 0.432852 0.886761 O\n0.005922 0.922117 0.394716 O\n0.270220 0.638995 0.540151 O\n0.990438 0.433635 0.395943 O\n0.735635 0.925978 0.475040 O\n0.764365 0.925978 0.975040 O\n0.027362 0.702956 0.824628 O\n0.726956 0.214025 0.249301 O\n0.770960 0.765671 0.768339 O\n0.975746 0.783816 0.162463 O\n0.773044 0.214025 0.749301 O\n0.472638 0.702956 0.324628 O\n0.505922 0.077883 0.105284 O\n0.749195 0.567148 0.613239 O\n0.750805 0.567148 0.113239 O\n0.509562 0.433635 0.895943 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Nd",
"Ga",
"O"
],
"chemical_system": "Ga-Nd-O",
"density": 5.989717306542291,
"density_atomic": 0.06288451918961134,
"volume": 954.1298999056692,
"volume_molar": 9.57650760092775,
"formula_full": "Nd16 Ga8 O36",
"formula_reduced": "Nd4Ga2O9",
"formula_anonymous": "A2B4C9",
"energy": -478.31279223,
"energy_per_atom": -7.9718798705000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -453.58079223,
"band_gap": 3.4821,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014736,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.534000Z",
"spacegroup": 14
}
]
}