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"structure_string": "Sr2 Mn2 Cu1 As2 O2\n1.0\n4.129841 0.000000 0.000000\n0.000000 4.129841 0.000000\n2.064920 2.064920 9.424866\nSr Mn Cu As O\n2 2 1 2 2\ndirect\n0.410389 0.410389 0.179222 Sr\n0.589611 0.589611 0.820778 Sr\n0.000000 0.000000 0.000000 Mn\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Cu\n0.167926 0.167926 0.664148 As\n0.832074 0.832074 0.335852 As\n0.500296 0.000296 0.999408 O\n0.999704 0.499704 0.000592 O\n",
"nsites": 9,
"nelements": 5,
"elements": [
"Sr",
"Mn",
"Cu",
"As",
"O"
],
"chemical_system": "As-Cu-Mn-O-Sr",
"density": 5.480194678971176,
"density_atomic": 0.055988735891433286,
"volume": 160.7466190601576,
"volume_molar": 10.755986296381867,
"formula_full": "Sr2 Mn2 Cu1 As2 O2",
"formula_reduced": "Sr2Mn2Cu(AsO)2",
"formula_anonymous": "AB2C2D2E2",
"energy": -58.08495803,
"energy_per_atom": -6.453884225555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.37495803,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0001387,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.203000Z",
"spacegroup": 119
},
{
"id": "mp-753591",
"created_at": "2022-09-04T14:39:59.351912Z",
"structure_string": "Mg3 Fe3 O8\n1.0\n5.209857 -2.994660 0.000000\n5.209857 2.994660 0.000000\n3.488506 0.000000 4.892946\nMg Fe O\n3 3 8\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.368182 0.368182 0.368182 Fe\n0.631818 0.631818 0.631818 Fe\n0.000000 0.000000 0.000000 Fe\n0.233237 0.762130 0.762130 O\n0.757756 0.757756 0.757756 O\n0.762130 0.762130 0.233237 O\n0.762130 0.233237 0.762130 O\n0.237870 0.237870 0.766763 O\n0.237870 0.766763 0.237870 O\n0.766763 0.237870 0.237870 O\n0.242244 0.242244 0.242244 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-O",
"density": 4.007266791354448,
"density_atomic": 0.09169682374542949,
"volume": 152.6770440693461,
"volume_molar": 6.567447501473753,
"formula_full": "Mg3 Fe3 O8",
"formula_reduced": "Mg3Fe3O8",
"formula_anonymous": "A3B3C8",
"energy": -100.40234825,
"energy_per_atom": -7.1715963035714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.13834825,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0003806,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.947000Z",
"spacegroup": 166
},
{
"id": "mp-1093742",
"created_at": "2022-09-04T14:39:57.551235Z",
"structure_string": "Hf2 Fe1 Cu1\n1.0\n-4.793046 5.864175 8.261323\n4.793046 -5.864175 8.261323\n4.793046 5.864175 -8.261323\nHf Fe Cu\n2 1 1\ndirect\n0.000000 0.222342 0.222342 Hf\n0.000000 0.777658 0.777658 Hf\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Cu\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Hf",
"Fe",
"Cu"
],
"chemical_system": "Cu-Fe-Hf",
"density": 0.8516600969045273,
"density_atomic": 0.004306573645336691,
"volume": 928.8126314364414,
"volume_molar": 139.83601015440627,
"formula_full": "Hf2 Fe1 Cu1",
"formula_reduced": "Hf2FeCu",
"formula_anonymous": "ABC2",
"energy": -19.66227635,
"energy_per_atom": -4.9155690875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.66227635,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9464459,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.692000Z",
"spacegroup": 71
}
]
}