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{
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{
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{
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{
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{
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{
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"structure_string": "Na12 Tl4 O8\n1.0\n5.411907 0.000000 0.000000\n0.000000 6.819452 0.000000\n0.000000 0.000000 11.652830\nNa Tl O\n12 4 8\ndirect\n0.747250 0.001441 0.333803 Na\n0.247250 0.501441 0.166197 Na\n0.752750 0.001441 0.833803 Na\n0.252750 0.998559 0.666197 Na\n0.748256 0.250000 0.077078 Na\n0.248256 0.750000 0.422922 Na\n0.251744 0.750000 0.922922 Na\n0.751744 0.250000 0.577078 Na\n0.252750 0.501441 0.666197 Na\n0.752750 0.498559 0.833803 Na\n0.747250 0.498559 0.333803 Na\n0.247250 0.998559 0.166197 Na\n0.738008 0.750000 0.590708 Tl\n0.238008 0.250000 0.909292 Tl\n0.261992 0.250000 0.409292 Tl\n0.761992 0.750000 0.090708 Tl\n0.490792 0.750000 0.757913 O\n0.990792 0.250000 0.742087 O\n0.509208 0.250000 0.242087 O\n0.009208 0.750000 0.257913 O\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
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{
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{
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{
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{
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"created_at": "2022-09-04T14:42:10.351994Z",
"structure_string": "Zn12 Ni14 Ge4\n1.0\n0.000000 5.755931 5.755931\n5.755931 0.000000 5.755931\n5.755931 5.755931 0.000000\nZn Ni Ge\n12 14 4\ndirect\n0.873676 0.873676 0.873676 Zn\n0.871027 0.376324 0.376324 Zn\n0.376324 0.871027 0.376324 Zn\n0.376324 0.376324 0.871027 Zn\n0.873676 0.378973 0.873676 Zn\n0.873676 0.873676 0.378973 Zn\n0.378973 0.873676 0.873676 Zn\n0.376324 0.376324 0.376324 Zn\n0.125000 0.125000 0.125000 Zn\n0.625000 0.125000 0.125000 Zn\n0.125000 0.625000 0.125000 Zn\n0.125000 0.125000 0.625000 Zn\n0.250627 0.749373 0.250627 Ni\n0.500627 0.999373 0.999373 Ni\n0.999373 0.500627 0.500627 Ni\n0.500627 0.999373 0.500627 Ni\n0.999373 0.999373 0.500627 Ni\n0.500627 0.500627 0.999373 Ni\n0.250627 0.250627 0.749373 Ni\n0.749373 0.250627 0.250627 Ni\n0.250627 0.749373 0.749373 Ni\n0.749373 0.749373 0.250627 Ni\n0.999373 0.500627 0.999373 Ni\n0.749373 0.250627 0.749373 Ni\n0.000000 0.000000 0.000000 Ni\n0.250000 0.250000 0.250000 Ni\n0.625000 0.625000 0.625000 Ge\n0.125000 0.625000 0.625000 Ge\n0.625000 0.125000 0.625000 Ge\n0.625000 0.625000 0.125000 Ge\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Zn",
"Ni",
"Ge"
],
"chemical_system": "Ge-Ni-Zn",
"density": 8.25999710033958,
"density_atomic": 0.07865829378043898,
"volume": 381.3965261405213,
"volume_molar": 7.6560785526441295,
"formula_full": "Zn12 Ni14 Ge4",
"formula_reduced": "Zn6Ni7Ge2",
"formula_anonymous": "A2B6C7",
"energy": -121.58004508999998,
"energy_per_atom": -4.052668169666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.58004508999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1599404,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.105000Z",
"spacegroup": 227
},
{
"id": "mp-2475",
"created_at": "2022-09-04T14:41:37.051243Z",
"structure_string": "Sm1 Ag1\n1.0\n3.718645 0.000000 0.000000\n0.000000 3.718645 0.000000\n0.000000 0.000000 3.718645\nSm Ag\n1 1\ndirect\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Ag\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Sm",
"Ag"
],
"chemical_system": "Ag-Sm",
"density": 8.338704885637735,
"density_atomic": 0.03889339320396767,
"volume": 51.42261539155118,
"volume_molar": 15.483711406763188,
"formula_full": "Sm1 Ag1",
"formula_reduced": "SmAg",
"formula_anonymous": "AB",
"energy": -8.1053593,
"energy_per_atom": -4.05267965,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.1053593,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.44e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.605000Z",
"spacegroup": 221
}
]
}