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"created_at": "2022-09-04T14:44:20.124657Z",
"structure_string": "K4 Tb8 Cl28\n1.0\n12.673409 0.000000 0.000000\n0.000000 6.975511 0.000000\n0.000000 0.188238 13.580124\nK Tb Cl\n4 8 28\ndirect\n0.200232 0.754900 0.037148 K\n0.799768 0.245100 0.962852 K\n0.700232 0.245100 0.462852 K\n0.299768 0.754900 0.537148 K\n0.538124 0.775847 0.237576 Tb\n0.461876 0.224153 0.762424 Tb\n0.038124 0.224153 0.262424 Tb\n0.961876 0.775847 0.737576 Tb\n0.840798 0.727497 0.247580 Tb\n0.159202 0.272503 0.752420 Tb\n0.340798 0.272503 0.252420 Tb\n0.659202 0.727497 0.747580 Tb\n0.974815 0.945827 0.135883 Cl\n0.025185 0.054173 0.864117 Cl\n0.474815 0.054173 0.364117 Cl\n0.525185 0.945827 0.635883 Cl\n0.686091 0.746920 0.388031 Cl\n0.313909 0.253080 0.611969 Cl\n0.186091 0.253080 0.111969 Cl\n0.813909 0.746920 0.888031 Cl\n0.679506 0.516913 0.174301 Cl\n0.320494 0.483087 0.825699 Cl\n0.179506 0.483087 0.325699 Cl\n0.820494 0.516913 0.674301 Cl\n0.925356 0.978061 0.376641 Cl\n0.074644 0.021939 0.623359 Cl\n0.425356 0.021939 0.123359 Cl\n0.574644 0.978061 0.876641 Cl\n0.942888 0.465585 0.132029 Cl\n0.057112 0.534415 0.867971 Cl\n0.442888 0.534415 0.367971 Cl\n0.557112 0.465585 0.632029 Cl\n0.703500 0.998182 0.175035 Cl\n0.296500 0.001818 0.824965 Cl\n0.203500 0.001818 0.324965 Cl\n0.796500 0.998182 0.675035 Cl\n0.912620 0.456968 0.374986 Cl\n0.087380 0.543032 0.625014 Cl\n0.412620 0.543032 0.125014 Cl\n0.587380 0.456968 0.874986 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"K",
"Tb",
"Cl"
],
"chemical_system": "Cl-K-Tb",
"density": 3.3479378073856814,
"density_atomic": 0.03331860249003472,
"volume": 1200.5305448199283,
"volume_molar": 18.074409818962746,
"formula_full": "K4 Tb8 Cl28",
"formula_reduced": "KTb2Cl7",
"formula_anonymous": "AB2C7",
"energy": -200.31125275,
"energy_per_atom": -5.00778131875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.11925275,
"band_gap": 4.6587000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.430000Z",
"spacegroup": 14
},
{
"id": "mp-1228111",
"created_at": "2022-09-04T14:44:20.129461Z",
"structure_string": "Ba1 Nb2 Fe2 P6 O24\n1.0\n8.237508 -4.318166 0.000000\n8.237508 4.318166 0.000000\n5.973892 0.000000 7.128514\nBa Nb Fe P O\n1 2 2 6 24\ndirect\n0.496281 0.496281 0.496281 Ba\n0.649487 0.649487 0.649487 Nb\n0.145975 0.145975 0.145975 Nb\n0.346666 0.346666 0.346666 Fe\n0.853104 0.853104 0.853104 Fe\n0.970612 0.537831 0.243199 P\n0.243199 0.970612 0.537831 P\n0.537831 0.243199 0.970612 P\n0.745121 0.038163 0.470625 P\n0.470625 0.745121 0.038163 P\n0.038163 0.470625 0.745121 P\n0.139789 0.511624 0.255543 O\n0.255543 0.139789 0.511624 O\n0.511624 0.255543 0.139789 O\n0.748583 0.016926 0.643253 O\n0.643253 0.748583 0.016926 O\n0.016926 0.643253 0.748583 O\n0.860273 0.493951 0.740005 O\n0.740005 0.860273 0.493951 O\n0.493951 0.740005 0.860273 O\n0.247493 0.988262 0.356347 O\n0.356347 0.247493 0.988262 O\n0.988262 0.356347 0.247493 O\n0.210438 0.425429 0.576082 O\n0.576082 0.210438 0.425429 O\n0.425429 0.576082 0.210438 O\n0.074795 0.926570 0.704090 O\n0.704090 0.074795 0.926570 O\n0.926570 0.704090 0.074795 O\n0.794816 0.565137 0.429436 O\n0.429436 0.794816 0.565137 O\n0.565137 0.429436 0.794816 O\n0.930079 0.063513 0.300502 O\n0.300502 0.930079 0.063513 O\n0.063513 0.300502 0.930079 O\n",
"nsites": 35,
"nelements": 5,
"elements": [
"Ba",
"Nb",
"Fe",
"P",
"O"
],
"chemical_system": "Ba-Fe-Nb-O-P",
"density": 3.2896002760759395,
"density_atomic": 0.069015058248986,
"volume": 507.1357018019214,
"volume_molar": 8.725835944778733,
"formula_full": "Ba1 Nb2 Fe2 P6 O24",
"formula_reduced": "BaNb2Fe2(PO4)6",
"formula_anonymous": "AB2C2D6E24",
"energy": -286.24346843,
"energy_per_atom": -8.178384812285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.24346843,
"band_gap": 0.9719,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0008261,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.128000Z",
"spacegroup": 146
}
]
}