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{
"id": "mp-17835",
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{
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{
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"structure_string": "Lu8 Pb4 Se16\n1.0\n4.069112 0.000000 0.000000\n0.000000 12.611669 0.000000\n0.000000 0.000000 14.748902\nLu Pb Se\n8 4 16\ndirect\n0.250000 0.439770 0.387642 Lu\n0.250000 0.939770 0.112358 Lu\n0.750000 0.560230 0.612358 Lu\n0.750000 0.060230 0.887642 Lu\n0.250000 0.416732 0.903102 Lu\n0.250000 0.916732 0.596898 Lu\n0.750000 0.583268 0.096898 Lu\n0.750000 0.083268 0.403102 Lu\n0.250000 0.759489 0.333081 Pb\n0.250000 0.259489 0.166919 Pb\n0.750000 0.240511 0.666919 Pb\n0.750000 0.740511 0.833081 Pb\n0.250000 0.205450 0.832052 Se\n0.250000 0.705450 0.667948 Se\n0.750000 0.794550 0.167948 Se\n0.750000 0.294550 0.332052 Se\n0.250000 0.126593 0.530837 Se\n0.250000 0.626593 0.969163 Se\n0.750000 0.873407 0.469163 Se\n0.750000 0.373407 0.030837 Se\n0.250000 0.029208 0.285081 Se\n0.250000 0.529208 0.214919 Se\n0.750000 0.970792 0.714919 Se\n0.750000 0.470792 0.785081 Se\n0.250000 0.410695 0.575554 Se\n0.250000 0.910695 0.924446 Se\n0.750000 0.589305 0.424446 Se\n0.750000 0.089305 0.075554 Se\n",
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{
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{
"id": "mp-773513",
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{
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"structure_string": "Nd3 Sn7\n1.0\n2.258832 -13.362574 0.000000\n2.258832 13.362574 0.000000\n0.000000 0.000000 4.587862\nNd Sn\n3 7\ndirect\n0.815378 0.184622 0.000000 Nd\n0.184622 0.815378 0.000000 Nd\n0.000000 0.000000 0.000000 Nd\n0.903717 0.096283 0.500000 Sn\n0.096283 0.903717 0.500000 Sn\n0.711915 0.288085 0.500000 Sn\n0.288085 0.711915 0.500000 Sn\n0.594778 0.405222 0.000000 Sn\n0.405222 0.594778 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n",
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{
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{
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{
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{
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"structure_string": "In6 Au2\n1.0\n3.446551 -5.969602 0.000000\n3.446551 5.969602 0.000000\n0.000000 0.000000 4.894661\nIn Au\n6 2\ndirect\n0.175061 0.350123 0.250000 In\n0.649877 0.824939 0.250000 In\n0.175061 0.824939 0.250000 In\n0.824939 0.649877 0.750000 In\n0.350123 0.175061 0.750000 In\n0.824939 0.175061 0.750000 In\n0.333333 0.666667 0.750000 Au\n0.666667 0.333333 0.250000 Au\n",
"nsites": 8,
"nelements": 2,
"elements": [
"In",
"Au"
],
"chemical_system": "Au-In",
"density": 8.92752640909037,
"density_atomic": 0.039719821352216744,
"volume": 201.41077496446303,
"volume_molar": 15.161550467708505,
"formula_full": "In6 Au2",
"formula_reduced": "In3Au",
"formula_anonymous": "AB3",
"energy": -23.13701791,
"energy_per_atom": -2.89212723875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.13701791,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015984,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.546000Z",
"spacegroup": 194
},
{
"id": "mp-13161",
"created_at": "2022-09-04T14:41:55.879972Z",
"structure_string": "Zn1 O1\n1.0\n2.691856 0.000000 0.000000\n0.000000 2.691856 0.000000\n0.000000 0.000000 2.691856\nZn O\n1 1\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 O\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Zn",
"O"
],
"chemical_system": "O-Zn",
"density": 6.93047251446635,
"density_atomic": 0.10253556397091863,
"volume": 19.505427410212953,
"volume_molar": 5.873221472413233,
"formula_full": "Zn1 O1",
"formula_reduced": "ZnO",
"formula_anonymous": "AB",
"energy": -8.35508486,
"energy_per_atom": -4.17754243,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.66808486,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022909,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.764000Z",
"spacegroup": 221
}
]
}