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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": "Ba4 P4 Ir4\n1.0\n6.550922 0.000000 0.000000\n0.000000 6.550922 0.000000\n0.000000 0.000000 6.550922\nBa P Ir\n4 4 4\ndirect\n0.626288 0.373712 0.873712 Ba\n0.373712 0.873712 0.626288 Ba\n0.126288 0.126288 0.126288 Ba\n0.873712 0.626288 0.373712 Ba\n0.154162 0.345838 0.654162 P\n0.654162 0.154162 0.345838 P\n0.345838 0.654162 0.154162 P\n0.845838 0.845838 0.845838 P\n0.596699 0.903301 0.096699 Ir\n0.096699 0.596699 0.903301 Ir\n0.403301 0.403301 0.403301 Ir\n0.903301 0.096699 0.596699 Ir\n",
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{
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{
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{
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"updated_at": "2021-11-28T01:36:44.650000Z",
"spacegroup": 4
},
{
"id": "mp-304",
"created_at": "2022-09-04T14:45:57.721194Z",
"structure_string": "Ca8 Ge4\n1.0\n4.855452 0.000000 0.000000\n0.000000 7.678138 0.000000\n0.000000 0.000000 9.100631\nCa Ge\n8 4\ndirect\n0.750000 0.346544 0.074115 Ca\n0.250000 0.653456 0.925885 Ca\n0.750000 0.846544 0.425885 Ca\n0.250000 0.153456 0.574115 Ca\n0.750000 0.480171 0.677202 Ca\n0.250000 0.519829 0.322798 Ca\n0.750000 0.980171 0.822798 Ca\n0.250000 0.019829 0.177202 Ca\n0.750000 0.747667 0.105558 Ge\n0.250000 0.252333 0.894442 Ge\n0.750000 0.247667 0.394442 Ge\n0.250000 0.752333 0.605558 Ge\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ca",
"Ge"
],
"chemical_system": "Ca-Ge",
"density": 2.991327680462673,
"density_atomic": 0.03536911245828918,
"volume": 339.2790818302724,
"volume_molar": 17.02655323087882,
"formula_full": "Ca8 Ge4",
"formula_reduced": "Ca2Ge",
"formula_anonymous": "AB2",
"energy": -41.9041806,
"energy_per_atom": -3.4920150499999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.9041806,
"band_gap": 0.2999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.619000Z",
"spacegroup": 62
}
]
}