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{
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{
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{
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{
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{
"id": "mp-561433",
"created_at": "2022-09-04T14:48:08.917616Z",
"structure_string": "K2 Pu2 C2 O10\n1.0\n2.566463 -4.445244 0.000000\n2.566463 4.445244 0.000000\n0.000000 0.000000 10.563032\nK Pu C O\n2 2 2 10\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.333333 0.666667 0.250000 Pu\n0.666667 0.333333 0.750000 Pu\n0.666667 0.333333 0.250000 C\n0.333333 0.666667 0.750000 C\n0.333333 0.666667 0.423017 O\n0.624716 0.812358 0.750000 O\n0.375284 0.187642 0.250000 O\n0.187642 0.375284 0.750000 O\n0.333333 0.666667 0.076983 O\n0.666667 0.333333 0.923017 O\n0.812358 0.624716 0.250000 O\n0.187642 0.812358 0.750000 O\n0.666667 0.333333 0.576983 O\n0.812358 0.187642 0.250000 O\n",
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{
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{
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"created_at": "2022-09-04T14:48:08.731407Z",
"structure_string": "La8 Si12 Rh4\n1.0\n4.168467 -7.219997 0.000000\n4.168467 7.219997 0.000000\n0.000000 0.000000 8.609071\nLa Si Rh\n8 12 4\ndirect\n0.000000 0.000000 0.250000 La\n0.000000 0.000000 0.750000 La\n0.501325 0.498675 0.250000 La\n0.501325 0.002651 0.250000 La\n0.997349 0.498675 0.250000 La\n0.498675 0.501325 0.750000 La\n0.498675 0.997349 0.750000 La\n0.002651 0.501325 0.750000 La\n0.165914 0.834086 0.501280 Si\n0.165914 0.331828 0.501280 Si\n0.668172 0.834086 0.501280 Si\n0.834086 0.165914 0.498720 Si\n0.834086 0.668172 0.498720 Si\n0.331828 0.165914 0.498720 Si\n0.834086 0.165914 0.001280 Si\n0.834086 0.668172 0.001280 Si\n0.331828 0.165914 0.001280 Si\n0.165914 0.834086 0.998720 Si\n0.165914 0.331828 0.998720 Si\n0.668172 0.834086 0.998720 Si\n0.333333 0.666667 0.494853 Rh\n0.666667 0.333333 0.505147 Rh\n0.666667 0.333333 0.994853 Rh\n0.333333 0.666667 0.005147 Rh\n",
"nsites": 24,
"nelements": 3,
"elements": [
"La",
"Si",
"Rh"
],
"chemical_system": "La-Rh-Si",
"density": 5.959874268323221,
"density_atomic": 0.04631392325946668,
"volume": 518.2026982586568,
"volume_molar": 13.002873296355993,
"formula_full": "La8 Si12 Rh4",
"formula_reduced": "La2Si3Rh",
"formula_anonymous": "AB2C3",
"energy": -156.28919613,
"energy_per_atom": -6.512049838749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.28919613,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0100516,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.988000Z",
"spacegroup": 194
}
]
}