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{
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{
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{
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"structure_string": "Fe6 O5 F7\n1.0\n4.767526 0.000000 0.000000\n0.243297 5.690353 0.000000\n0.254690 0.648382 7.841268\nFe O F\n6 5 7\ndirect\n0.559563 0.830836 0.662337 Fe\n0.499674 0.486577 0.005620 Fe\n0.508081 0.165733 0.323547 Fe\n0.976276 0.334289 0.673432 Fe\n0.009284 0.665745 0.334381 Fe\n0.964125 0.009088 0.987319 Fe\n0.804558 0.029966 0.771044 O\n0.700242 0.203885 0.104211 O\n0.673577 0.542327 0.781980 O\n0.704280 0.869370 0.425249 O\n0.300360 0.465366 0.235269 O\n0.796961 0.376180 0.426805 F\n0.808932 0.705793 0.101993 F\n0.312683 0.125301 0.559794 F\n0.292046 0.803959 0.907942 F\n0.194393 0.961651 0.225412 F\n0.192686 0.635851 0.564176 F\n0.202283 0.288085 0.909490 F\n",
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{
"id": "mp-754306",
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"structure_string": "Ce4 Sm1 O9\n1.0\n-1.910172 2.776890 9.889975\n1.910172 -2.776890 9.889975\n1.910172 2.776890 -9.889975\nCe Sm O\n4 1 9\ndirect\n0.692504 0.699699 0.992805 Ce\n0.880838 0.893088 0.987750 Ce\n0.094662 0.106912 0.987750 Ce\n0.293107 0.300301 0.992805 Ce\n0.547966 0.500000 0.047966 Sm\n0.043962 0.803596 0.240367 O\n0.158325 0.416287 0.742037 O\n0.325750 0.583713 0.742037 O\n0.436771 0.196404 0.240367 O\n0.644006 0.393998 0.250008 O\n0.538753 0.797331 0.741422 O\n0.944091 0.202669 0.741422 O\n0.856010 0.606002 0.250008 O\n0.772882 0.000000 0.772882 O\n",
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{
"id": "mp-754307",
"created_at": "2022-09-04T14:48:20.734583Z",
"structure_string": "Ba2 Nd2 O6\n1.0\n5.490383 -3.236845 0.000000\n5.490383 3.236845 0.000000\n3.582106 0.000000 5.271621\nBa Nd O\n2 2 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Nd\n0.834298 0.250000 0.665702 O\n0.665702 0.834298 0.250000 O\n0.750000 0.334298 0.165702 O\n0.250000 0.665702 0.834298 O\n0.334298 0.165702 0.750000 O\n0.165702 0.750000 0.334298 O\n",
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{
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"structure_string": "Li3 Cu3 P2 O8\n1.0\n5.109690 0.000000 0.000000\n-0.002508 5.385562 0.000000\n-0.009062 -0.019683 6.276163\nLi Cu P O\n3 3 2 8\ndirect\n0.994244 0.327315 0.752882 Li\n0.492031 0.673357 0.748494 Li\n0.491836 0.674707 0.251632 Li\n0.491364 0.173354 0.000656 Cu\n0.998186 0.827160 0.499448 Cu\n0.996421 0.331175 0.245094 Cu\n0.999200 0.819914 0.995153 P\n0.499080 0.176640 0.505366 P\n0.907953 0.096151 0.985247 O\n0.302713 0.803500 0.999997 O\n0.888421 0.678042 0.796842 O\n0.384438 0.315790 0.703244 O\n0.802632 0.187913 0.513872 O\n0.408619 0.899673 0.501115 O\n0.404877 0.316781 0.300352 O\n0.880577 0.698526 0.200608 O\n",
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{
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{
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{
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.30152312,
"band_gap": 0.4453,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0001932,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.460000Z",
"spacegroup": 5
},
{
"id": "mp-754314",
"created_at": "2022-09-04T14:46:32.882975Z",
"structure_string": "Li4 Cr3 Ni1 O8\n1.0\n-5.140440 -1.537224 2.518739\n-3.455036 -4.113077 -2.515208\n5.145996 -1.541027 2.515115\nLi Cr Ni O\n4 3 1 8\ndirect\n0.500002 0.499959 0.500031 Li\n0.000059 0.999950 0.500006 Li\n0.000092 0.500074 0.000127 Li\n0.500134 0.999974 0.000068 Li\n0.999768 0.499958 0.500039 Cr\n0.499795 0.499950 0.999671 Cr\n0.499931 0.999967 0.499978 Cr\n0.000083 0.000134 0.999993 Ni\n0.742897 0.742441 0.257547 O\n0.257108 0.257531 0.742465 O\n0.241411 0.239250 0.256056 O\n0.241397 0.744027 0.760780 O\n0.735691 0.246815 0.753142 O\n0.758632 0.760837 0.744087 O\n0.758613 0.255991 0.239189 O\n0.264383 0.753137 0.246823 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Ni",
"O"
],
"chemical_system": "Cr-Li-Ni-O",
"density": 4.202813879011431,
"density_atomic": 0.10931810942575731,
"volume": 146.36184328513562,
"volume_molar": 5.508822638475922,
"formula_full": "Li4 Cr3 Ni1 O8",
"formula_reduced": "Li4Cr3NiO8",
"formula_anonymous": "AB3C4D8",
"energy": -116.84230348,
"energy_per_atom": -7.3026439675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.80830348,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0002044,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.652000Z",
"spacegroup": 166
}
]
}