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{
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{
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"structure_string": "Na1 Cu3 Ge1 Se4\n1.0\n5.989867 0.000000 0.000000\n0.000000 5.989867 0.000000\n0.000000 0.000000 5.989867\nNa Cu Ge Se\n1 3 1 4\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.000000 Ge\n0.230101 0.230101 0.230101 Se\n0.769899 0.769899 0.230101 Se\n0.230101 0.769899 0.769899 Se\n0.769899 0.230101 0.769899 Se\n",
"nsites": 9,
"nelements": 4,
"elements": [
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"Cu",
"Ge",
"Se"
],
"chemical_system": "Cu-Ge-Na-Se",
"density": 4.652343689949098,
"density_atomic": 0.04187848588494472,
"volume": 214.907483157969,
"volume_molar": 14.380034599495763,
"formula_full": "Na1 Cu3 Ge1 Se4",
"formula_reduced": "NaCu3GeSe4",
"formula_anonymous": "ABC3D4",
"energy": -35.87584396,
"energy_per_atom": -3.986204884444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.98784396,
"band_gap": 0.0812999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008721,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:47.797000Z",
"spacegroup": 215
},
{
"id": "mp-1029625",
"created_at": "2022-09-04T14:48:30.520913Z",
"structure_string": "Li8 Ta8 N16\n1.0\n18.636140 0.000000 0.000000\n0.000000 4.187254 0.000000\n0.000000 0.000468 4.203005\nLi Ta N\n8 8 16\ndirect\n0.187053 0.997822 0.746216 Li\n0.812947 0.002178 0.253784 Li\n0.312947 0.997822 0.246216 Li\n0.687053 0.002178 0.753784 Li\n0.062711 0.499057 0.748531 Li\n0.937289 0.500943 0.251469 Li\n0.437289 0.499057 0.248531 Li\n0.562711 0.500943 0.751469 Li\n0.437552 0.990322 0.758952 Ta\n0.562448 0.009678 0.241048 Ta\n0.062448 0.990322 0.258952 Ta\n0.937552 0.009678 0.741048 Ta\n0.312463 0.493530 0.729903 Ta\n0.687537 0.506470 0.270097 Ta\n0.187537 0.493530 0.229903 Ta\n0.812463 0.506470 0.770097 Ta\n0.324279 0.999908 0.750019 N\n0.675721 0.000092 0.249981 N\n0.175721 0.999908 0.250019 N\n0.824279 0.000092 0.749981 N\n0.425655 0.500932 0.745387 N\n0.574345 0.499068 0.254613 N\n0.074345 0.500932 0.245387 N\n0.925655 0.499068 0.754613 N\n0.050710 0.000340 0.746818 N\n0.949290 0.999660 0.253182 N\n0.449290 0.000340 0.246818 N\n0.550710 0.999660 0.753182 N\n0.199255 0.498928 0.750196 N\n0.800745 0.501072 0.249804 N\n0.300745 0.498928 0.250196 N\n0.699255 0.501072 0.749804 N\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Ta",
"N"
],
"chemical_system": "Li-N-Ta",
"density": 8.744825264517308,
"density_atomic": 0.09756741555990334,
"volume": 327.9783503166895,
"volume_molar": 6.172286849499047,
"formula_full": "Li8 Ta8 N16",
"formula_reduced": "LiTaN2",
"formula_anonymous": "ABC2",
"energy": -283.67229443,
"energy_per_atom": -8.8647592009375,
"energy_above_hull": null,
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"energy_uncorrected": -277.89629443,
"band_gap": 0.3891999999999997,
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"total_magnetization": 0.0025041,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:51.864000Z",
"spacegroup": 14
}
]
}