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{
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{
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{
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{
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"structure_string": "Li3 Ni2 C4 O12\n1.0\n5.394312 0.000000 0.000000\n-2.543953 -5.933044 0.000000\n-1.542328 0.118655 -8.050922\nLi Ni C O\n3 2 4 12\ndirect\n0.525811 0.050258 0.316974 Li\n0.129626 0.952468 0.661903 Li\n0.219559 0.455451 0.825165 Li\n0.953437 0.998630 0.011727 Ni\n0.721008 0.496592 0.507655 Ni\n0.323245 0.395262 0.209506 C\n0.917146 0.893820 0.298235 C\n0.692334 0.100648 0.700853 C\n0.745789 0.605364 0.794238 C\n0.210434 0.330273 0.057297 O\n0.734221 0.947022 0.199869 O\n0.556635 0.384937 0.271961 O\n0.132147 0.917238 0.239763 O\n0.204748 0.463373 0.299377 O\n0.885855 0.824741 0.447142 O\n0.661452 0.172142 0.548229 O\n0.938611 0.107757 0.769493 O\n0.961978 0.612121 0.737118 O\n0.515579 0.522628 0.691479 O\n0.499269 0.029880 0.781324 O\n0.763166 0.676811 0.937651 O\n",
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{
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"created_at": "2022-09-04T14:46:57.019877Z",
"structure_string": "Pm2 Mg2 Se6\n1.0\n6.256902 3.878985 0.000000\n-6.256902 3.878985 0.000000\n0.000000 3.067435 6.111892\nPm Mg Se\n2 2 6\ndirect\n0.803587 0.803587 0.309278 Pm\n0.196413 0.196413 0.690722 Pm\n0.332884 0.667116 0.000000 Mg\n0.667116 0.332884 0.000000 Mg\n0.233118 0.890334 0.216085 Se\n0.766882 0.109666 0.783915 Se\n0.109666 0.766882 0.783915 Se\n0.890334 0.233118 0.216085 Se\n0.532415 0.532415 0.746987 Se\n0.467585 0.467585 0.253013 Se\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Pm",
"Mg",
"Se"
],
"chemical_system": "Mg-Pm-Se",
"density": 4.546946605377535,
"density_atomic": 0.033706749997230875,
"volume": 296.67648173797636,
"volume_molar": 17.866275332076633,
"formula_full": "Pm2 Mg2 Se6",
"formula_reduced": "PmMgSe3",
"formula_anonymous": "ABC3",
"energy": -47.539764,
"energy_per_atom": -4.7539764,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.707764,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001753,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.884000Z",
"spacegroup": 12
},
{
"id": "mp-1517277",
"created_at": "2022-09-04T14:46:57.021031Z",
"structure_string": "Ba1 Eu1 Hf1 Zr1 O6\n1.0\n0.000000 -4.197416 -4.197416\n4.197416 0.000000 -4.197416\n4.197416 -4.197416 0.000000\nBa Eu Hf Zr O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Eu\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Zr\n0.751947 0.248053 0.248053 O\n0.248053 0.751947 0.751947 O\n0.751947 0.248053 0.751947 O\n0.248053 0.751947 0.248053 O\n0.751947 0.751947 0.248053 O\n0.248053 0.248053 0.751947 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Eu",
"Hf",
"Zr",
"O"
],
"chemical_system": "Ba-Eu-Hf-O-Zr",
"density": 7.353858838338894,
"density_atomic": 0.06761202811009442,
"volume": 147.90267766730412,
"volume_molar": 8.906907436934139,
"formula_full": "Ba1 Eu1 Hf1 Zr1 O6",
"formula_reduced": "BaEuHfZrO6",
"formula_anonymous": "ABCDE6",
"energy": -97.09380935,
"energy_per_atom": -9.709380935,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.97180935,
"band_gap": 0.4265999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.095000Z",
"spacegroup": 216
}
]
}