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{
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{
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{
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"structure_string": "Ca2 Mg12 Al2\n1.0\n5.160909 0.000000 0.000000\n0.000000 6.446422 0.000000\n0.000000 0.000000 11.527213\nCa Mg Al\n2 12 2\ndirect\n0.500000 0.500000 0.168504 Ca\n0.500000 0.000000 0.668504 Ca\n0.500000 0.253257 0.417870 Mg\n0.500000 0.746743 0.417870 Mg\n0.000000 0.762035 0.082654 Mg\n0.000000 0.237965 0.082654 Mg\n0.000000 0.000000 0.329413 Mg\n0.000000 0.500000 0.338518 Mg\n0.500000 0.753257 0.917870 Mg\n0.500000 0.246743 0.917870 Mg\n0.000000 0.262035 0.582654 Mg\n0.000000 0.737965 0.582654 Mg\n0.000000 0.500000 0.829413 Mg\n0.000000 0.000000 0.838518 Mg\n0.500000 0.000000 0.162511 Al\n0.500000 0.500000 0.662511 Al\n",
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{
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{
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"structure_string": "Ba8 Sc8 O20\n1.0\n5.991375 0.000000 0.000000\n0.000000 6.134256 0.000000\n0.000000 0.000000 16.531593\nBa Sc O\n8 8 20\ndirect\n0.004573 0.515782 0.109008 Ba\n0.004573 0.515782 0.390992 Ba\n0.504573 0.984218 0.109008 Ba\n0.504573 0.984218 0.390992 Ba\n0.495427 0.015782 0.609008 Ba\n0.495427 0.015782 0.890992 Ba\n0.995427 0.484218 0.609008 Ba\n0.995427 0.484218 0.890992 Ba\n0.500000 0.500000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.463321 0.570581 0.750000 Sc\n0.963321 0.929419 0.750000 Sc\n0.000000 0.000000 0.500000 Sc\n0.000000 0.000000 0.000000 Sc\n0.036679 0.070581 0.250000 Sc\n0.536679 0.429419 0.250000 Sc\n0.492908 0.546061 0.137855 O\n0.492908 0.546061 0.362145 O\n0.141083 0.653993 0.750000 O\n0.251830 0.752268 0.506833 O\n0.251830 0.752268 0.993167 O\n0.751830 0.747732 0.506833 O\n0.751830 0.747732 0.993167 O\n0.641083 0.846007 0.750000 O\n0.992908 0.953939 0.137855 O\n0.992908 0.953939 0.362145 O\n0.007092 0.046061 0.637855 O\n0.007092 0.046061 0.862145 O\n0.358917 0.153993 0.250000 O\n0.248170 0.252268 0.006833 O\n0.248170 0.252268 0.493167 O\n0.748170 0.247732 0.006833 O\n0.748170 0.247732 0.493167 O\n0.858917 0.346007 0.250000 O\n0.507092 0.453939 0.637855 O\n0.507092 0.453939 0.862145 O\n",
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{
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{
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{
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{
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"id": "mp-1234549",
"created_at": "2022-09-04T14:46:31.062210Z",
"structure_string": "Mg1 Fe8 O14 F2\n1.0\n-4.706912 4.827196 -3.160378\n4.365658 4.494548 -3.119059\n0.148058 -4.681641 -3.161500\nMg Fe O F\n1 8 14 2\ndirect\n0.153265 0.928738 0.884064 Mg\n0.746849 0.236015 0.547599 Fe\n0.513588 0.989641 0.967559 Fe\n0.252753 0.272236 0.538740 Fe\n0.758851 0.740835 0.460225 Fe\n0.507716 0.499794 0.996714 Fe\n0.870883 0.061000 0.100548 Fe\n0.262114 0.746432 0.442079 Fe\n0.011100 0.495607 0.013817 Fe\n0.989746 0.207386 0.409207 O\n0.946557 0.196780 0.883982 O\n0.616637 0.258500 0.142143 O\n0.302655 0.022535 0.663149 O\n0.523484 0.325195 0.668885 O\n0.771471 0.565480 0.132721 O\n0.716427 0.920232 0.791493 O\n0.240418 0.434832 0.872527 O\n0.494166 0.673333 0.325941 O\n0.713085 0.972685 0.303487 O\n0.193303 0.476083 0.337567 O\n0.407814 0.732971 0.839787 O\n0.067958 0.809262 0.116611 O\n0.018455 0.769783 0.560647 O\n0.821784 0.517828 0.668743 F\n0.321142 0.082003 0.188906 F\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Mg-O",
"density": 4.564050416170385,
"density_atomic": 0.09373585134264846,
"volume": 266.70691781112953,
"volume_molar": 6.424586402897492,
"formula_full": "Mg1 Fe8 O14 F2",
"formula_reduced": "MgFe8(O7F)2",
"formula_anonymous": "AB2C8D14",
"energy": -181.60541513,
"energy_per_atom": -7.264216605200001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.01541513,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 34.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.816000Z",
"spacegroup": 1
}
]
}