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{
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{
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{
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"structure_string": "Dy4 Ge4 O14\n1.0\n0.000000 5.011848 5.011848\n5.011848 0.000000 5.011848\n5.011848 5.011848 0.000000\nDy Ge O\n4 4 14\ndirect\n0.625000 0.625000 0.625000 Dy\n0.125000 0.625000 0.625000 Dy\n0.625000 0.125000 0.625000 Dy\n0.625000 0.625000 0.125000 Dy\n0.125000 0.625000 0.125000 Ge\n0.125000 0.125000 0.625000 Ge\n0.625000 0.125000 0.125000 Ge\n0.125000 0.125000 0.125000 Ge\n0.750000 0.750000 0.750000 O\n0.202959 0.797041 0.797041 O\n0.202959 0.797041 0.202959 O\n0.797041 0.797041 0.202959 O\n0.797041 0.202959 0.797041 O\n0.202959 0.202959 0.797041 O\n0.452959 0.047041 0.047041 O\n0.797041 0.202959 0.202959 O\n0.047041 0.452959 0.047041 O\n0.047041 0.047041 0.452959 O\n0.452959 0.452959 0.047041 O\n0.452959 0.047041 0.452959 O\n0.047041 0.452959 0.452959 O\n0.500000 0.500000 0.500000 O\n",
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{
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{
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"is_magnetic": false,
"total_magnetization": 0.001491,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.160000Z",
"spacegroup": 227
},
{
"id": "mp-644758",
"created_at": "2022-09-04T14:39:34.362615Z",
"structure_string": "Fe8 Mo16 N4\n1.0\n0.000000 5.635126 5.635126\n5.635126 0.000000 5.635126\n5.635126 5.635126 0.000000\nFe Mo N\n8 16 4\ndirect\n0.919350 0.919350 0.241950 Fe\n0.241950 0.919350 0.919350 Fe\n0.919350 0.241950 0.919350 Fe\n0.330650 0.008050 0.330650 Fe\n0.330650 0.330650 0.008050 Fe\n0.330650 0.330650 0.330650 Fe\n0.919350 0.919350 0.919350 Fe\n0.008050 0.330650 0.330650 Fe\n0.557234 0.942766 0.942766 Mo\n0.625000 0.125000 0.125000 Mo\n0.307234 0.692766 0.307234 Mo\n0.942766 0.942766 0.557234 Mo\n0.942766 0.557234 0.557234 Mo\n0.692766 0.307234 0.692766 Mo\n0.307234 0.307234 0.692766 Mo\n0.692766 0.307234 0.307234 Mo\n0.557234 0.942766 0.557234 Mo\n0.307234 0.692766 0.692766 Mo\n0.125000 0.125000 0.625000 Mo\n0.942766 0.557234 0.942766 Mo\n0.557234 0.557234 0.942766 Mo\n0.692766 0.692766 0.307234 Mo\n0.125000 0.625000 0.125000 Mo\n0.125000 0.125000 0.125000 Mo\n0.625000 0.625000 0.625000 N\n0.125000 0.625000 0.625000 N\n0.625000 0.125000 0.625000 N\n0.625000 0.625000 0.125000 N\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Fe",
"Mo",
"N"
],
"chemical_system": "Fe-Mo-N",
"density": 9.455303589024401,
"density_atomic": 0.07823789227410503,
"volume": 357.8828517248715,
"volume_molar": 7.6972175309906605,
"formula_full": "Fe8 Mo16 N4",
"formula_reduced": "Fe2Mo4N",
"formula_anonymous": "AB2C4",
"energy": -278.46839228,
"energy_per_atom": -9.945299724285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.02439228,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5783088,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.600000Z",
"spacegroup": 227
}
]
}