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{
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"structure_string": "Mn4 Fe2 Ag4 P6 O24\n1.0\n6.466203 6.157556 0.000000\n-6.466203 6.157556 0.000000\n0.000000 2.742354 6.004409\nMn Fe Ag P O\n4 2 4 6 24\ndirect\n0.266022 0.733978 0.500000 Mn\n0.731004 0.268996 0.000000 Mn\n0.373587 0.065973 0.613409 Mn\n0.934027 0.626413 0.386591 Mn\n0.619205 0.936033 0.881132 Fe\n0.063967 0.380795 0.118868 Fe\n0.499709 0.500040 0.251306 Ag\n0.499960 0.500291 0.748694 Ag\n0.992139 0.007861 0.500000 Ag\n0.011812 0.988188 0.000000 Ag\n0.652881 0.875311 0.376388 P\n0.124689 0.347119 0.623612 P\n0.347874 0.127606 0.121190 P\n0.872394 0.652126 0.878810 P\n0.716698 0.283302 0.500000 P\n0.286343 0.713657 0.000000 P\n0.605266 0.950855 0.567399 O\n0.049145 0.394734 0.432601 O\n0.405476 0.048025 0.935694 O\n0.951975 0.594524 0.064306 O\n0.318486 0.999087 0.350765 O\n0.000913 0.681514 0.649235 O\n0.660981 0.998428 0.145601 O\n0.001572 0.339019 0.854399 O\n0.258219 0.820861 0.787753 O\n0.179139 0.741781 0.212247 O\n0.737740 0.161813 0.715018 O\n0.838187 0.262260 0.284982 O\n0.266836 0.472106 0.573180 O\n0.527894 0.733164 0.426820 O\n0.733922 0.525523 0.920700 O\n0.474477 0.266078 0.079300 O\n0.165208 0.176517 0.647548 O\n0.823483 0.834792 0.352452 O\n0.811977 0.816257 0.876235 O\n0.183743 0.188023 0.123765 O\n0.551980 0.258426 0.477480 O\n0.741574 0.448020 0.522520 O\n0.462030 0.742534 0.996064 O\n0.257466 0.537970 0.003936 O\n",
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"elements": [
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"O"
],
"chemical_system": "Ag-Fe-Mn-O-P",
"density": 4.628471450805799,
"density_atomic": 0.08365694934751046,
"volume": 478.1431825088463,
"volume_molar": 7.1986138712566055,
"formula_full": "Mn4 Fe2 Ag4 P6 O24",
"formula_reduced": "Mn2FeAg2(PO4)3",
"formula_anonymous": "AB2C2D3E12",
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -275.56296141,
"band_gap": 1.0229,
"is_gap_direct": true,
"is_magnetic": true,
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"updated_at": "2021-11-28T01:37:27.627000Z",
"spacegroup": 5
},
{
"id": "mp-1072256",
"created_at": "2022-09-04T14:46:07.667586Z",
"structure_string": "Hf4 Ge2\n1.0\n-3.518765 3.518765 2.571940\n3.518765 -3.518765 2.571940\n3.518765 3.518765 -2.571940\nHf Ge\n4 2\ndirect\n0.649285 0.149285 0.798570 Hf\n0.350715 0.850715 0.201430 Hf\n0.850715 0.649285 0.500000 Hf\n0.149285 0.350715 0.500000 Hf\n0.500000 0.500000 0.000000 Ge\n0.000000 0.000000 0.000000 Ge\n",
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"elements": [
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],
"chemical_system": "Ge-Hf",
"density": 11.201140187236055,
"density_atomic": 0.04710314433918759,
"volume": 127.38003129460476,
"volume_molar": 12.785007974488583,
"formula_full": "Hf4 Ge2",
"formula_reduced": "Hf2Ge",
"formula_anonymous": "AB2",
"energy": -49.24972158,
"energy_per_atom": -8.20828693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.24972158,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.56e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:27.349000Z",
"spacegroup": 140
},
{
"id": "mp-616220",
"created_at": "2022-09-04T14:46:07.710495Z",
"structure_string": "Rb3 Cu8 Se6\n1.0\n2.008839 9.316265 0.000000\n-2.008839 9.316265 0.000000\n0.000000 2.830970 9.897798\nRb Cu Se\n3 8 6\ndirect\n0.312124 0.312124 0.305504 Rb\n0.687876 0.687876 0.694496 Rb\n0.500000 0.500000 0.000000 Rb\n0.079578 0.079578 0.469806 Cu\n0.298042 0.298042 0.922214 Cu\n0.476996 0.476996 0.641128 Cu\n0.110999 0.110999 0.218870 Cu\n0.523004 0.523004 0.358872 Cu\n0.920422 0.920422 0.530194 Cu\n0.701958 0.701958 0.077786 Cu\n0.889001 0.889001 0.781130 Cu\n0.159612 0.159612 0.979548 Se\n0.840388 0.840388 0.020452 Se\n0.967797 0.967797 0.291909 Se\n0.344296 0.344296 0.648886 Se\n0.655704 0.655704 0.351114 Se\n0.032203 0.032203 0.708091 Se\n",
"nsites": 17,
"nelements": 3,
"elements": [
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"Cu",
"Se"
],
"chemical_system": "Cu-Rb-Se",
"density": 5.551375090681427,
"density_atomic": 0.04588739193259897,
"volume": 370.47213371747523,
"volume_molar": 13.12373727590693,
"formula_full": "Rb3 Cu8 Se6",
"formula_reduced": "Rb3(Cu4Se3)2",
"formula_anonymous": "A3B6C8",
"energy": -67.20599462999999,
"energy_per_atom": -3.9532938017647052,
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"updated_at": "2021-11-28T01:37:21.925000Z",
"spacegroup": 12
}
]
}