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{
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{
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{
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{
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"structure_string": "Al12 Fe6 O24\n1.0\n2.912565 -5.044710 0.000000\n2.912565 5.044710 0.000000\n0.000000 0.000000 14.316964\nAl Fe O\n12 6 24\ndirect\n0.830014 0.169986 0.168324 Al\n0.661953 0.830977 0.498666 Al\n0.339973 0.169986 0.168324 Al\n0.000000 0.000000 0.333469 Al\n0.830014 0.660027 0.168324 Al\n0.169023 0.830977 0.498666 Al\n0.497118 0.994237 0.831494 Al\n0.333333 0.666667 0.664601 Al\n0.169023 0.338047 0.498666 Al\n0.497118 0.502882 0.831494 Al\n0.005763 0.502882 0.831494 Al\n0.000000 0.000000 0.955312 Al\n0.333333 0.666667 0.043274 Fe\n0.666667 0.333333 0.002237 Fe\n0.666667 0.333333 0.376605 Fe\n0.000000 0.000000 0.707867 Fe\n0.333333 0.666667 0.287643 Fe\n0.666667 0.333333 0.625689 Fe\n0.510658 0.489342 0.100889 O\n0.666667 0.333333 0.238285 O\n0.978683 0.489342 0.100889 O\n0.510658 0.021317 0.100889 O\n0.854220 0.145780 0.422955 O\n0.142728 0.285457 0.245290 O\n0.714543 0.857272 0.245290 O\n0.000000 0.000000 0.568002 O\n0.291560 0.145780 0.422955 O\n0.000000 0.000000 0.084008 O\n0.854220 0.708440 0.422955 O\n0.142728 0.857272 0.245290 O\n0.187989 0.812011 0.753370 O\n0.477694 0.955388 0.577308 O\n0.044612 0.522306 0.577308 O\n0.333333 0.666667 0.901195 O\n0.624022 0.812011 0.753370 O\n0.333333 0.666667 0.431193 O\n0.187989 0.375978 0.753370 O\n0.477694 0.522306 0.577308 O\n0.832433 0.664867 0.905872 O\n0.335133 0.167567 0.905872 O\n0.666667 0.333333 0.770406 O\n0.832433 0.167567 0.905872 O\n",
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"updated_at": "2021-11-28T01:36:32.847000Z",
"spacegroup": 65
},
{
"id": "mp-1215327",
"created_at": "2022-09-04T14:44:11.408774Z",
"structure_string": "Zr4 Al4 Ir4\n1.0\n2.696540 -4.619150 0.000000\n2.696540 4.619150 0.000000\n0.000000 0.000000 8.290068\nZr Al Ir\n4 4 4\ndirect\n0.334637 0.665363 0.208187 Zr\n0.670231 0.329769 0.322501 Zr\n0.670231 0.329769 0.677499 Zr\n0.334637 0.665363 0.791813 Zr\n0.994421 0.005579 0.254716 Al\n0.994421 0.005579 0.745284 Al\n0.828797 0.655219 0.000000 Al\n0.344781 0.171203 0.000000 Al\n0.830485 0.169515 0.000000 Ir\n0.169527 0.337977 0.500000 Ir\n0.662023 0.830473 0.500000 Ir\n0.166201 0.833799 0.500000 Ir\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Al",
"Ir"
],
"chemical_system": "Al-Ir-Zr",
"density": 9.984017049325747,
"density_atomic": 0.05810643419761416,
"volume": 206.5175770240728,
"volume_molar": 10.363982652109236,
"formula_full": "Zr4 Al4 Ir4",
"formula_reduced": "ZrAlIr",
"formula_anonymous": "ABC",
"energy": -94.38484009,
"energy_per_atom": -7.865403340833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.38484009,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:34.962000Z",
"spacegroup": 38
},
{
"id": "mp-1516939",
"created_at": "2022-09-04T14:44:11.412806Z",
"structure_string": "Ba1 Na1 Hf1 Bi1 O6\n1.0\n0.000000 -4.194561 -4.194561\n4.194561 0.000000 -4.194561\n4.194561 -4.194561 0.000000\nBa Na Hf Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Bi\n0.747050 0.252950 0.252950 O\n0.252950 0.747050 0.747050 O\n0.747050 0.252950 0.747050 O\n0.252950 0.747050 0.252950 O\n0.747050 0.747050 0.252950 O\n0.252950 0.252950 0.747050 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Hf",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Hf-Na-O",
"density": 7.242682486231277,
"density_atomic": 0.0677501811298548,
"volume": 147.6010814027684,
"volume_molar": 8.888744885356894,
"formula_full": "Ba1 Na1 Hf1 Bi1 O6",
"formula_reduced": "BaNaHfBiO6",
"formula_anonymous": "ABCDE6",
"energy": -72.99439461,
"energy_per_atom": -7.299439461,
"energy_above_hull": null,
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"energy_uncorrected": -68.87239461,
"band_gap": 1.0663,
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"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:36:29.913000Z",
"spacegroup": 216
}
]
}