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{
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{
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{
"id": "mp-1080356",
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"structure_string": "Ce18 Se36\n1.0\n11.333869 0.000000 14.882213\n11.333869 0.000000 -14.882213\n-11.333869 15.196551 -0.000000\nCe Se\n18 36\ndirect\n0.322693 0.073903 0.622042 Ce\n0.451861 0.700651 0.377958 Ce\n0.299349 0.548139 0.622042 Ce\n0.926097 0.677307 0.377958 Ce\n0.677307 0.926097 0.377958 Ce\n0.548139 0.299349 0.622042 Ce\n0.700651 0.451861 0.377958 Ce\n0.073903 0.322693 0.622042 Ce\n0.215741 0.215741 0.821244 Ce\n0.394497 0.394497 0.178756 Ce\n0.605503 0.605503 0.821244 Ce\n0.784259 0.784259 0.178756 Ce\n0.074376 0.074376 0.371365 Ce\n0.703011 0.703011 0.628635 Ce\n0.296989 0.296989 0.371365 Ce\n0.925624 0.925624 0.628635 Ce\n0.250000 0.750000 0.500000 Ce\n0.750000 0.250000 0.500000 Ce\n0.319778 0.923105 0.608883 Se\n0.314222 0.710896 0.391117 Se\n0.289104 0.685778 0.608883 Se\n0.076895 0.680222 0.391117 Se\n0.680222 0.076895 0.391117 Se\n0.685778 0.289104 0.608883 Se\n0.710896 0.314222 0.391117 Se\n0.923105 0.319778 0.608883 Se\n0.183960 0.035299 0.472253 Se\n0.563046 0.711707 0.527747 Se\n0.288293 0.436954 0.472253 Se\n0.964701 0.816040 0.527747 Se\n0.816040 0.964701 0.527747 Se\n0.436954 0.288293 0.472253 Se\n0.711707 0.563046 0.527747 Se\n0.035299 0.183960 0.472253 Se\n0.322074 0.170301 0.769176 Se\n0.401125 0.552898 0.230824 Se\n0.447102 0.598875 0.769176 Se\n0.829699 0.677926 0.230824 Se\n0.677926 0.829699 0.230824 Se\n0.598875 0.447102 0.769176 Se\n0.552898 0.401125 0.230824 Se\n0.170301 0.322074 0.769176 Se\n0.474567 0.168949 0.643516 Se\n0.525433 0.831051 0.356484 Se\n0.168949 0.474567 0.643516 Se\n0.831051 0.525433 0.356484 Se\n0.926987 0.926987 0.235519 Se\n0.691468 0.691468 0.764481 Se\n0.308532 0.308532 0.235519 Se\n0.073013 0.073013 0.764481 Se\n0.311177 0.311177 -0.000000 Se\n0.688823 0.688823 -0.000000 Se\n0.153715 0.153715 0.307431 Se\n0.846285 0.846285 0.692569 Se\n",
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{
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"id": "mp-505528",
"created_at": "2022-09-04T14:41:03.747279Z",
"structure_string": "Nb24 P8\n1.0\n10.202318 0.000000 0.000000\n0.000000 10.202318 0.000000\n0.000000 0.000000 5.121194\nNb P\n24 8\ndirect\n0.403057 0.913783 0.476006 Nb\n0.413783 0.096943 0.976006 Nb\n0.586217 0.903057 0.976006 Nb\n0.596943 0.086217 0.476006 Nb\n0.096943 0.586217 0.023994 Nb\n0.086217 0.403057 0.523994 Nb\n0.913783 0.596943 0.523994 Nb\n0.903057 0.413783 0.023994 Nb\n0.012790 0.854929 0.265014 Nb\n0.354929 0.487210 0.765014 Nb\n0.645071 0.512790 0.765014 Nb\n0.987210 0.145071 0.265014 Nb\n0.487210 0.645071 0.234986 Nb\n0.145071 0.012790 0.734986 Nb\n0.854929 0.987210 0.734986 Nb\n0.512790 0.354929 0.234986 Nb\n0.286910 0.809056 0.989979 Nb\n0.309056 0.213090 0.489979 Nb\n0.690944 0.786910 0.489979 Nb\n0.713090 0.190944 0.989979 Nb\n0.213090 0.690944 0.510021 Nb\n0.190944 0.286910 0.010021 Nb\n0.809056 0.713090 0.010021 Nb\n0.786910 0.309056 0.510021 Nb\n0.024165 0.792920 0.769409 P\n0.292920 0.475835 0.269409 P\n0.707080 0.524165 0.269409 P\n0.975835 0.207080 0.769409 P\n0.475835 0.707080 0.730591 P\n0.207080 0.024165 0.230591 P\n0.792920 0.975835 0.230591 P\n0.524165 0.292920 0.730591 P\n",
"nsites": 32,
"nelements": 2,
"elements": [
"Nb",
"P"
],
"chemical_system": "Nb-P",
"density": 7.717939963136681,
"density_atomic": 0.06003175474948443,
"volume": 533.0512182017272,
"volume_molar": 10.031592088438362,
"formula_full": "Nb24 P8",
"formula_reduced": "Nb3P",
"formula_anonymous": "AB3",
"energy": -306.12498454,
"energy_per_atom": -9.566405766875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.12498454,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015143,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.916000Z",
"spacegroup": 86
}
]
}