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{
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{
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{
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"structure_string": "Na2 Re1 Cl6 O6\n1.0\n8.009681 -0.508954 0.646713\n-4.097443 7.856435 -2.941305\n1.895562 -1.186027 6.463376\nNa Re Cl O\n2 1 6 6\ndirect\n0.245925 0.589460 0.934985 Na\n0.754075 0.410540 0.065015 Na\n0.000000 0.000000 0.500000 Re\n0.213106 0.871553 0.443064 Cl\n0.786894 0.128447 0.556936 Cl\n0.726187 0.725228 0.506074 Cl\n0.273813 0.274772 0.493926 Cl\n0.002312 0.856257 0.097585 Cl\n0.997688 0.143743 0.902415 Cl\n0.553775 0.525492 0.923267 O\n0.446225 0.474508 0.076733 O\n0.988460 0.643632 0.949422 O\n0.011540 0.356368 0.050578 O\n0.485968 0.057506 0.995568 O\n0.514032 0.942494 0.004432 O\n",
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"id": "mp-1198338",
"created_at": "2022-09-04T14:39:49.454984Z",
"structure_string": "Lu20 In40 Ni18\n1.0\n13.322337 0.000000 0.000000\n0.000000 13.322337 0.000000\n0.000000 0.000000 9.003836\nLu In Ni\n20 40 18\ndirect\n0.500000 0.000000 0.361003 Lu\n0.000000 0.500000 0.638997 Lu\n0.500000 0.000000 0.836660 Lu\n0.000000 0.500000 0.163340 Lu\n0.500000 0.275702 0.768100 Lu\n0.500000 0.724298 0.768100 Lu\n0.775702 0.000000 0.768100 Lu\n0.224298 0.000000 0.768100 Lu\n0.000000 0.224298 0.231900 Lu\n0.000000 0.775702 0.231900 Lu\n0.724298 0.500000 0.231900 Lu\n0.275702 0.500000 0.231900 Lu\n0.701985 0.201985 0.265789 Lu\n0.701985 0.798015 0.265789 Lu\n0.298015 0.201985 0.265789 Lu\n0.298015 0.798015 0.265789 Lu\n0.798015 0.298015 0.734211 Lu\n0.798015 0.701985 0.734211 Lu\n0.201985 0.298015 0.734211 Lu\n0.201985 0.701985 0.734211 Lu\n0.345853 0.654147 0.000000 In\n0.345853 0.345853 0.000000 In\n0.654147 0.654147 0.000000 In\n0.654147 0.345853 0.000000 In\n0.154147 0.845853 0.000000 In\n0.154147 0.154147 0.000000 In\n0.845853 0.845853 0.000000 In\n0.845853 0.154147 0.000000 In\n0.867702 0.132298 0.500000 In\n0.867702 0.867702 0.500000 In\n0.132298 0.132298 0.500000 In\n0.132298 0.867702 0.500000 In\n0.632298 0.367702 0.500000 In\n0.632298 0.632298 0.500000 In\n0.367702 0.367702 0.500000 In\n0.367702 0.632298 0.500000 In\n0.500000 0.834209 0.094734 In\n0.500000 0.165791 0.094734 In\n0.334209 0.000000 0.094734 In\n0.665791 0.000000 0.094734 In\n0.000000 0.665791 0.905266 In\n0.000000 0.334209 0.905266 In\n0.165791 0.500000 0.905266 In\n0.834209 0.500000 0.905266 In\n0.631910 0.131910 0.590722 In\n0.631910 0.868090 0.590722 In\n0.368090 0.131910 0.590722 In\n0.368090 0.868090 0.590722 In\n0.868090 0.368090 0.409278 In\n0.868090 0.631910 0.409278 In\n0.131910 0.368090 0.409278 In\n0.131910 0.631910 0.409278 In\n0.500000 0.615414 0.235971 In\n0.500000 0.384586 0.235971 In\n0.115414 0.000000 0.235971 In\n0.884586 0.000000 0.235971 In\n0.000000 0.884586 0.764029 In\n0.000000 0.115414 0.764029 In\n0.384586 0.500000 0.764029 In\n0.615414 0.500000 0.764029 In\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.777509 0.409287 Ni\n0.500000 0.222491 0.409287 Ni\n0.277509 0.000000 0.409287 Ni\n0.722491 0.000000 0.409287 Ni\n0.000000 0.722491 0.590713 Ni\n0.000000 0.277509 0.590713 Ni\n0.222491 0.500000 0.590713 Ni\n0.777509 0.500000 0.590713 Ni\n0.844462 0.344462 0.103353 Ni\n0.844462 0.655538 0.103353 Ni\n0.155538 0.344462 0.103353 Ni\n0.155538 0.655538 0.103353 Ni\n0.655538 0.155538 0.896647 Ni\n0.655538 0.844462 0.896647 Ni\n0.344462 0.155538 0.896647 Ni\n0.344462 0.844462 0.896647 Ni\n",
"nsites": 78,
"nelements": 3,
"elements": [
"Lu",
"In",
"Ni"
],
"chemical_system": "In-Lu-Ni",
"density": 9.50632240281976,
"density_atomic": 0.048809706490488956,
"volume": 1598.0427994419317,
"volume_molar": 12.337998306081747,
"formula_full": "Lu20 In40 Ni18",
"formula_reduced": "Lu10In20Ni9",
"formula_anonymous": "A9B10C20",
"energy": -335.86907296,
"energy_per_atom": -4.306013755897435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -335.86907296,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0446716,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.091000Z",
"spacegroup": 129
}
]
}