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{
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{
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{
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"created_at": "2022-09-04T14:41:10.688457Z",
"structure_string": "Na4 Fe4 F12\n1.0\n5.544034 0.000000 0.000000\n0.000000 5.798743 0.000000\n0.000000 0.000000 7.920341\nNa Fe F\n4 4 12\ndirect\n0.978677 0.062413 0.250000 Na\n0.521323 0.562413 0.250000 Na\n0.021323 0.937587 0.750000 Na\n0.478677 0.437587 0.750000 Na\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.121044 0.455676 0.250000 F\n0.378956 0.955676 0.250000 F\n0.878956 0.544324 0.750000 F\n0.621044 0.044324 0.750000 F\n0.698462 0.306078 0.057452 F\n0.801538 0.806078 0.442548 F\n0.301538 0.693922 0.557452 F\n0.198462 0.193922 0.942548 F\n0.301538 0.693922 0.942548 F\n0.198462 0.193922 0.557452 F\n0.698462 0.306078 0.442548 F\n0.801538 0.806078 0.057452 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Na",
"Fe",
"F"
],
"chemical_system": "F-Fe-Na",
"density": 3.543244288152514,
"density_atomic": 0.07854641528195151,
"volume": 254.6265151402221,
"volume_molar": 7.6669835770134425,
"formula_full": "Na4 Fe4 F12",
"formula_reduced": "NaFeF3",
"formula_anonymous": "ABC3",
"energy": -116.95772835,
"energy_per_atom": -5.8478864175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.38972835,
"band_gap": 1.8013,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0002048,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.475000Z",
"spacegroup": 62
},
{
"id": "mp-28496",
"created_at": "2022-09-04T14:41:12.136353Z",
"structure_string": "K8 U4 Cl20\n1.0\n8.155938 0.000000 0.000000\n0.000000 8.812940 0.000000\n0.000000 0.000000 13.044112\nK U Cl\n8 4 20\ndirect\n0.950120 0.004805 0.829250 K\n0.450120 0.995195 0.670750 K\n0.049880 0.504805 0.170750 K\n0.549880 0.495195 0.329250 K\n0.049880 0.995195 0.170750 K\n0.549880 0.004805 0.329250 K\n0.950120 0.495195 0.829250 K\n0.450120 0.504805 0.670750 K\n0.569742 0.750000 0.002777 U\n0.069742 0.250000 0.497223 U\n0.430258 0.250000 0.997223 U\n0.930258 0.750000 0.502777 U\n0.337343 0.958879 0.921006 Cl\n0.837343 0.041121 0.578994 Cl\n0.662657 0.458879 0.078994 Cl\n0.162657 0.541121 0.421006 Cl\n0.662657 0.041121 0.078994 Cl\n0.162657 0.958879 0.421006 Cl\n0.337343 0.541121 0.921006 Cl\n0.837343 0.458879 0.578994 Cl\n0.372192 0.750000 0.177399 Cl\n0.872192 0.250000 0.322601 Cl\n0.627808 0.250000 0.822601 Cl\n0.127808 0.750000 0.677399 Cl\n0.080794 0.250000 0.993013 Cl\n0.580794 0.750000 0.506987 Cl\n0.919206 0.750000 0.006987 Cl\n0.419206 0.250000 0.493013 Cl\n0.663113 0.750000 0.796750 Cl\n0.163113 0.250000 0.703250 Cl\n0.336887 0.250000 0.203250 Cl\n0.836887 0.750000 0.296750 Cl\n",
"nsites": 32,
"nelements": 3,
"elements": [
"K",
"U",
"Cl"
],
"chemical_system": "Cl-K-U",
"density": 3.4960581371876422,
"density_atomic": 0.034130349075305384,
"volume": 937.5819722615503,
"volume_molar": 17.644533159367096,
"formula_full": "K8 U4 Cl20",
"formula_reduced": "K2UCl5",
"formula_anonymous": "AB2C5",
"energy": -163.17847781,
"energy_per_atom": -5.0993274315625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.89847781,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000943,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.342000Z",
"spacegroup": 62
}
]
}