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{
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{
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{
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"structure_string": "Nd22 Cd90\n1.0\n0.000000 11.040663 11.040663\n11.040663 0.000000 11.040663\n11.040663 11.040663 0.000000\nNd Cd\n22 90\ndirect\n0.000000 0.000000 0.000000 Nd\n0.013080 0.332294 0.641545 Nd\n0.013080 0.013080 0.641545 Nd\n0.332294 0.013080 0.641545 Nd\n0.013080 0.641545 0.332294 Nd\n0.332294 0.641545 0.013080 Nd\n0.013080 0.641545 0.013080 Nd\n0.641545 0.013080 0.013080 Nd\n0.641545 0.332294 0.013080 Nd\n0.641545 0.013080 0.332294 Nd\n0.332294 0.013080 0.013080 Nd\n0.013080 0.013080 0.332294 Nd\n0.013080 0.332294 0.013080 Nd\n0.250000 0.250000 0.250000 Nd\n0.406614 0.406614 0.780159 Nd\n0.406614 0.780159 0.406614 Nd\n0.780159 0.406614 0.406614 Nd\n0.406614 0.406614 0.406614 Nd\n0.663502 0.663502 0.009493 Nd\n0.663502 0.009493 0.663502 Nd\n0.009493 0.663502 0.663502 Nd\n0.663502 0.663502 0.663502 Nd\n0.083239 0.083239 0.750282 Cd\n0.083239 0.750282 0.083239 Cd\n0.750282 0.083239 0.083239 Cd\n0.083239 0.083239 0.083239 Cd\n0.913254 0.913254 0.260237 Cd\n0.913254 0.260237 0.913254 Cd\n0.260237 0.913254 0.913254 Cd\n0.913254 0.913254 0.913254 Cd\n0.156829 0.156829 0.843171 Cd\n0.843171 0.156829 0.843171 Cd\n0.156829 0.843171 0.843171 Cd\n0.843171 0.843171 0.156829 Cd\n0.156829 0.843171 0.156829 Cd\n0.843171 0.156829 0.156829 Cd\n0.390881 0.200659 0.017578 Cd\n0.390881 0.390881 0.017578 Cd\n0.200659 0.390881 0.017578 Cd\n0.390881 0.017578 0.200659 Cd\n0.200659 0.017578 0.390881 Cd\n0.390881 0.017578 0.390881 Cd\n0.017578 0.390881 0.390881 Cd\n0.017578 0.200659 0.390881 Cd\n0.017578 0.390881 0.200659 Cd\n0.200659 0.390881 0.390881 Cd\n0.390881 0.390881 0.200659 Cd\n0.390881 0.200659 0.390881 Cd\n0.163114 0.163114 0.510658 Cd\n0.163114 0.510658 0.163114 Cd\n0.510658 0.163114 0.163114 Cd\n0.163114 0.163114 0.163114 Cd\n0.263389 0.612298 0.860923 Cd\n0.263389 0.263389 0.860923 Cd\n0.612298 0.263389 0.860923 Cd\n0.263389 0.860923 0.612298 Cd\n0.612298 0.860923 0.263389 Cd\n0.263389 0.860923 0.263389 Cd\n0.860923 0.263389 0.263389 Cd\n0.860923 0.612298 0.263389 Cd\n0.860923 0.263389 0.612298 Cd\n0.612298 0.263389 0.263389 Cd\n0.263389 0.263389 0.612298 Cd\n0.263389 0.612298 0.263389 Cd\n0.500000 0.500000 0.500000 Cd\n0.640984 0.450278 0.267754 Cd\n0.640984 0.640984 0.267754 Cd\n0.450278 0.640984 0.267754 Cd\n0.640984 0.267754 0.450278 Cd\n0.450278 0.267754 0.640984 Cd\n0.640984 0.267754 0.640984 Cd\n0.267754 0.640984 0.640984 Cd\n0.267754 0.450278 0.640984 Cd\n0.267754 0.640984 0.450278 Cd\n0.450278 0.640984 0.640984 Cd\n0.640984 0.640984 0.450278 Cd\n0.640984 0.450278 0.640984 Cd\n0.512659 0.833070 0.141611 Cd\n0.512659 0.512659 0.141611 Cd\n0.833070 0.512659 0.141611 Cd\n0.512659 0.141611 0.833070 Cd\n0.833070 0.141611 0.512659 Cd\n0.512659 0.141611 0.512659 Cd\n0.141611 0.512659 0.512659 Cd\n0.141611 0.833070 0.512659 Cd\n0.141611 0.512659 0.833070 Cd\n0.833070 0.512659 0.512659 Cd\n0.512659 0.512659 0.833070 Cd\n0.512659 0.833070 0.512659 Cd\n0.750000 0.750000 0.750000 Cd\n0.830094 0.830094 0.509718 Cd\n0.830094 0.509718 0.830094 Cd\n0.509718 0.830094 0.830094 Cd\n0.830094 0.830094 0.830094 Cd\n0.913078 0.913078 0.586922 Cd\n0.586922 0.913078 0.586922 Cd\n0.913078 0.586922 0.586922 Cd\n0.586922 0.586922 0.913078 Cd\n0.913078 0.586922 0.913078 Cd\n0.586922 0.913078 0.913078 Cd\n0.763450 0.069156 0.403945 Cd\n0.763450 0.763450 0.403945 Cd\n0.069156 0.763450 0.403945 Cd\n0.763450 0.403945 0.069156 Cd\n0.069156 0.403945 0.763450 Cd\n0.763450 0.403945 0.763450 Cd\n0.403945 0.763450 0.763450 Cd\n0.403945 0.069156 0.763450 Cd\n0.403945 0.763450 0.069156 Cd\n0.069156 0.763450 0.763450 Cd\n0.763450 0.763450 0.069156 Cd\n0.763450 0.069156 0.763450 Cd\n",
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{
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"structure_string": "Co6 N2\n1.0\n2.274956 -3.940339 0.000000\n2.274956 3.940339 0.000000\n0.000000 0.000000 4.331830\nCo N\n6 2\ndirect\n0.326136 0.000000 0.000000 Co\n0.000000 0.326136 0.000000 Co\n0.673864 0.000000 0.500000 Co\n0.673864 0.673864 0.000000 Co\n0.000000 0.673864 0.500000 Co\n0.326136 0.326136 0.500000 Co\n0.333333 0.666667 0.250000 N\n0.666667 0.333333 0.750000 N\n",
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{
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"structure_string": "Fe12 O24\n1.0\n5.939872 0.000000 0.000000\n2.951597 5.192903 0.000000\n0.215210 0.281707 14.496561\nFe O\n12 24\ndirect\n0.680690 0.655529 0.168337 Fe\n0.501114 0.500540 0.499287 Fe\n0.331217 0.827225 0.333479 Fe\n0.164982 0.659686 0.168998 Fe\n0.999707 0.005249 0.500227 Fe\n0.164519 0.173774 0.168036 Fe\n0.668110 0.173210 0.665536 Fe\n0.499125 0.002261 0.499717 Fe\n0.332389 0.332920 0.833742 Fe\n0.833390 0.333620 0.833966 Fe\n0.832881 0.833213 0.832904 Fe\n0.336496 0.830969 0.954702 Fe\n0.303600 0.345618 0.107379 O\n0.846945 0.354814 0.104487 O\n0.979161 0.495864 0.246001 O\n0.842838 0.805084 0.108705 O\n0.624974 0.672744 0.419968 O\n0.480035 0.536654 0.239160 O\n0.344968 0.835365 0.088594 O\n0.474106 0.967778 0.246048 O\n0.182842 0.691808 0.417616 O\n0.343478 0.828621 0.567594 O\n0.175629 0.131950 0.426161 O\n0.047353 0.973651 0.242589 O\n0.947801 0.026767 0.746891 O\n0.819293 0.882310 0.577483 O\n0.658206 0.172003 0.431160 O\n0.814729 0.310394 0.581905 O\n0.657746 0.164543 0.901703 O\n0.525580 0.028354 0.743893 O\n0.521936 0.451943 0.747002 O\n0.379829 0.326386 0.579283 O\n0.171110 0.163659 0.901554 O\n0.169953 0.669387 0.902064 O\n0.009959 0.501738 0.768695 O\n0.666711 0.667665 0.900034 O\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 3.914616064252285,
"density_atomic": 0.08051007231619511,
"volume": 447.14902079100943,
"volume_molar": 7.47998428861007,
"formula_full": "Fe12 O24",
"formula_reduced": "FeO2",
"formula_anonymous": "AB2",
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"energy_per_atom": -7.27321944611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.27590006,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 48.0040706,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.453000Z",
"spacegroup": 1
},
{
"id": "mp-7846",
"created_at": "2022-09-04T14:39:09.453456Z",
"structure_string": "Zn6 P4\n1.0\n5.716305 0.000000 0.000000\n0.000000 5.716305 0.000000\n0.000000 0.000000 5.716305\nZn P\n6 4\ndirect\n0.500000 0.000000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.500000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.250000 0.750000 0.750000 P\n0.750000 0.750000 0.250000 P\n0.750000 0.250000 0.750000 P\n0.250000 0.250000 0.250000 P\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Zn",
"P"
],
"chemical_system": "P-Zn",
"density": 4.5903552705284785,
"density_atomic": 0.05353697405690475,
"volume": 186.78679877146106,
"volume_molar": 11.248563943115338,
"formula_full": "Zn6 P4",
"formula_reduced": "Zn3P2",
"formula_anonymous": "A2B3",
"energy": -29.26541533,
"energy_per_atom": -2.926541533,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.26541533,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008834,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.528000Z",
"spacegroup": 224
}
]
}