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{
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{
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{
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"structure_string": "Al48 Ru4\n1.0\n9.494502 0.000000 0.000000\n0.000000 9.494502 0.000000\n0.000000 0.000000 9.494502\nAl Ru\n48 4\ndirect\n0.446585 0.197145 0.802855 Al\n0.197145 0.197145 0.553415 Al\n0.197145 0.446585 0.802855 Al\n0.446585 0.802855 0.197145 Al\n0.197145 0.802855 0.446585 Al\n0.197145 0.553415 0.197145 Al\n0.553415 0.197145 0.197145 Al\n0.802855 0.197145 0.446585 Al\n0.802855 0.446585 0.197145 Al\n0.553415 0.802855 0.802855 Al\n0.802855 0.802855 0.553415 Al\n0.802855 0.553415 0.802855 Al\n0.153055 0.153055 0.846945 Al\n0.153055 0.846945 0.153055 Al\n0.846945 0.153055 0.153055 Al\n0.846945 0.846945 0.846945 Al\n0.398958 0.398958 0.601042 Al\n0.398958 0.601042 0.398958 Al\n0.601042 0.398958 0.398958 Al\n0.601042 0.601042 0.601042 Al\n0.669829 0.669829 0.330171 Al\n0.669829 0.330171 0.669829 Al\n0.330171 0.669829 0.669829 Al\n0.330171 0.330171 0.330171 Al\n0.000000 0.000000 0.352127 Al\n0.000000 0.647873 0.000000 Al\n0.647873 0.000000 0.000000 Al\n0.000000 0.000000 0.647873 Al\n0.000000 0.352127 0.000000 Al\n0.352127 0.000000 0.000000 Al\n0.500000 0.500000 0.861656 Al\n0.500000 0.138344 0.500000 Al\n0.138344 0.500000 0.500000 Al\n0.500000 0.500000 0.138344 Al\n0.500000 0.861656 0.500000 Al\n0.861656 0.500000 0.500000 Al\n0.955978 0.695622 0.304378 Al\n0.695622 0.695622 0.044022 Al\n0.695622 0.955978 0.304378 Al\n0.955978 0.304378 0.695622 Al\n0.695622 0.304378 0.955978 Al\n0.695622 0.044022 0.695622 Al\n0.044022 0.695622 0.695622 Al\n0.304378 0.695622 0.955978 Al\n0.304378 0.955978 0.695622 Al\n0.044022 0.304378 0.304378 Al\n0.304378 0.304378 0.044022 Al\n0.304378 0.044022 0.304378 Al\n0.883010 0.883010 0.116990 Ru\n0.883010 0.116990 0.883010 Ru\n0.116990 0.883010 0.883010 Ru\n0.116990 0.116990 0.116990 Ru\n",
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{
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"structure_string": "Na6 Cd2\n1.0\n3.530455 -6.114928 0.000000\n3.530455 6.114928 0.000000\n0.000000 0.000000 5.668517\nNa Cd\n6 2\ndirect\n0.171287 0.342574 0.250000 Na\n0.657426 0.828713 0.250000 Na\n0.171287 0.828713 0.250000 Na\n0.828713 0.657426 0.750000 Na\n0.342574 0.171287 0.750000 Na\n0.828713 0.171287 0.750000 Na\n0.333333 0.666667 0.750000 Cd\n0.666667 0.333333 0.250000 Cd\n",
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{
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{
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{
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"id": "mp-1046803",
"created_at": "2022-09-04T14:42:38.240400Z",
"structure_string": "Sb8 O12\n1.0\n1.678256 -6.513448 0.000000\n1.678256 6.513448 0.000000\n0.000000 0.000000 16.646899\nSb O\n8 12\ndirect\n0.627327 0.372673 0.055169 Sb\n0.372673 0.627327 0.944831 Sb\n0.627327 0.372673 0.444831 Sb\n0.372673 0.627327 0.555169 Sb\n0.094582 0.905418 0.632587 Sb\n0.905418 0.094582 0.367413 Sb\n0.905418 0.094582 0.132587 Sb\n0.094582 0.905418 0.867413 Sb\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.496713 0.503287 0.862344 O\n0.503287 0.496713 0.137656 O\n0.503287 0.496713 0.362344 O\n0.496713 0.503287 0.637656 O\n0.821781 0.178219 0.884415 O\n0.178219 0.821781 0.115585 O\n0.178219 0.821781 0.384415 O\n0.821781 0.178219 0.615585 O\n0.106979 0.893021 0.750000 O\n0.893021 0.106979 0.250000 O\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Sb",
"O"
],
"chemical_system": "O-Sb",
"density": 5.320375236937018,
"density_atomic": 0.054953770611792734,
"volume": 363.94226960848664,
"volume_molar": 10.958557880480882,
"formula_full": "Sb8 O12",
"formula_reduced": "Sb2O3",
"formula_anonymous": "A2B3",
"energy": -122.23855473,
"energy_per_atom": -6.1119277365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.99455473,
"band_gap": 1.1784000000000008,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004376,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.535000Z",
"spacegroup": 63
},
{
"id": "mp-1094591",
"created_at": "2022-09-04T14:42:24.290063Z",
"structure_string": "Li3 Mg1\n1.0\n-1.542197 2.660875 4.966068\n1.542197 -2.660875 4.966068\n1.542197 2.660875 -4.966068\nLi Mg\n3 1\ndirect\n0.833942 0.500000 0.333942 Li\n0.248848 0.250133 0.998714 Li\n0.748581 0.749867 0.998714 Li\n0.335296 0.000000 0.335296 Mg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Li",
"Mg"
],
"chemical_system": "Li-Mg",
"density": 0.9193019973469982,
"density_atomic": 0.04907078559551454,
"volume": 81.51489631675332,
"volume_molar": 12.272354491407352,
"formula_full": "Li3 Mg1",
"formula_reduced": "Li3Mg",
"formula_anonymous": "AB3",
"energy": -7.46238658,
"energy_per_atom": -1.865596645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.46238658,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005163,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.229000Z",
"spacegroup": 44
}
]
}