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{
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{
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"structure_string": "Al2 Sn4 O8\n1.0\n0.000000 4.611307 4.611307\n4.611307 0.000000 4.611307\n4.611307 4.611307 0.000000\nAl Sn O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Al\n0.500000 0.500000 0.500000 Al\n0.125000 0.125000 0.625000 Sn\n0.125000 0.125000 0.125000 Sn\n0.125000 0.625000 0.125000 Sn\n0.625000 0.125000 0.125000 Sn\n0.864074 0.407778 0.864074 O\n0.842222 0.385926 0.385926 O\n0.385926 0.385926 0.842222 O\n0.385926 0.385926 0.385926 O\n0.407778 0.864074 0.864074 O\n0.385926 0.842222 0.385926 O\n0.864074 0.864074 0.407778 O\n0.864074 0.864074 0.864074 O\n",
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{
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"structure_string": "Si8 O16\n1.0\n0.000000 7.646233 7.646233\n7.646233 0.000000 7.646233\n7.646233 7.646233 0.000000\nSi O\n8 16\ndirect\n0.306253 0.564582 0.564582 Si\n0.685418 0.685418 0.685418 Si\n0.685418 0.685418 0.943747 Si\n0.685418 0.943747 0.685418 Si\n0.564582 0.306253 0.564582 Si\n0.564582 0.564582 0.564582 Si\n0.564582 0.564582 0.306253 Si\n0.943747 0.685418 0.685418 Si\n0.625000 0.125000 0.625000 O\n0.625000 0.625000 0.625000 O\n0.625000 0.625000 0.125000 O\n0.125000 0.625000 0.625000 O\n0.872936 0.627064 0.627064 O\n0.622936 0.377064 0.377064 O\n0.627064 0.872936 0.627064 O\n0.627064 0.627064 0.872936 O\n0.627064 0.872936 0.872936 O\n0.622936 0.377064 0.622936 O\n0.377064 0.622936 0.377064 O\n0.377064 0.377064 0.622936 O\n0.622936 0.622936 0.377064 O\n0.377064 0.622936 0.622936 O\n0.872936 0.627064 0.872936 O\n0.872936 0.872936 0.627064 O\n",
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{
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{
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{
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"formation_energy_per_atom": null,
"energy_uncorrected": -32.3020648,
"band_gap": 0.996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0280264,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.889000Z",
"spacegroup": 227
},
{
"id": "mp-1210078",
"created_at": "2022-09-04T14:41:10.026510Z",
"structure_string": "Nb8 Cr2\n1.0\n-4.618269 -4.618269 0.000000\n-4.618269 0.000000 -4.618269\n0.000000 -4.618269 -4.618269\nNb Cr\n8 2\ndirect\n0.606271 0.606271 0.606271 Nb\n0.181187 0.606271 0.606271 Nb\n0.606271 0.181187 0.606271 Nb\n0.568813 0.143729 0.143729 Nb\n0.143729 0.143729 0.143729 Nb\n0.606271 0.606271 0.181187 Nb\n0.143729 0.568813 0.143729 Nb\n0.143729 0.143729 0.568813 Nb\n0.000000 0.000000 0.000000 Cr\n0.750000 0.750000 0.750000 Cr\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Nb",
"Cr"
],
"chemical_system": "Cr-Nb",
"density": 7.141501590454958,
"density_atomic": 0.05076125225896872,
"volume": 197.00065611035348,
"volume_molar": 11.86365680908903,
"formula_full": "Nb8 Cr2",
"formula_reduced": "Nb4Cr",
"formula_anonymous": "AB4",
"energy": -87.7827248,
"energy_per_atom": -8.77827248,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.7827248,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0109355,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.574000Z",
"spacegroup": 227
}
]
}