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{
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"created_at": "2022-09-04T14:42:51.144101Z",
"structure_string": "Mn10 Ni2 N8\n1.0\n7.789524 0.000000 0.000000\n0.000000 5.512999 0.000000\n0.000000 0.000000 4.900334\nMn Ni N\n10 2 8\ndirect\n0.535264 0.510976 0.253863 Mn\n0.964736 0.510976 0.253863 Mn\n0.535264 0.989024 0.253863 Mn\n0.964736 0.989024 0.253863 Mn\n0.464736 0.489024 0.746137 Mn\n0.035264 0.489024 0.746137 Mn\n0.464736 0.010976 0.746137 Mn\n0.035264 0.010976 0.746137 Mn\n0.750000 0.750000 0.829930 Mn\n0.250000 0.250000 0.170070 Mn\n0.750000 0.250000 0.905111 Ni\n0.250000 0.750000 0.094889 Ni\n0.750000 0.976331 0.108359 N\n0.750000 0.523669 0.108359 N\n0.250000 0.023669 0.891641 N\n0.250000 0.476331 0.891641 N\n0.567326 0.750000 0.555605 N\n0.932674 0.750000 0.555605 N\n0.432674 0.250000 0.444395 N\n0.067326 0.250000 0.444395 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Mn",
"Ni",
"N"
],
"chemical_system": "Mn-N-Ni",
"density": 6.145569743697931,
"density_atomic": 0.09503979268078339,
"volume": 210.43816948523192,
"volume_molar": 6.336441389584017,
"formula_full": "Mn10 Ni2 N8",
"formula_reduced": "Mn5NiN4",
"formula_anonymous": "AB4C5",
"energy": -175.00841661000004,
"energy_per_atom": -8.750420830500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.12041661,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.7601026,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.506000Z",
"spacegroup": 59
},
{
"id": "mp-1202471",
"created_at": "2022-09-04T14:42:49.087505Z",
"structure_string": "Rb8 Mo4 C8 O32\n1.0\n13.527747 0.000000 0.000000\n0.000000 7.739852 0.000000\n0.000000 0.910772 9.175463\nRb Mo C O\n8 4 8 32\ndirect\n0.985697 0.774232 0.366307 Rb\n0.485697 0.725768 0.633693 Rb\n0.014303 0.225768 0.633693 Rb\n0.514303 0.274232 0.366307 Rb\n0.863948 0.334747 0.110306 Rb\n0.363948 0.165253 0.889694 Rb\n0.136052 0.665253 0.889694 Rb\n0.636052 0.834747 0.110306 Rb\n0.764437 0.061354 0.460748 Mo\n0.264437 0.438646 0.539252 Mo\n0.235563 0.938646 0.539252 Mo\n0.735563 0.561354 0.460748 Mo\n0.638051 0.034359 0.739569 C\n0.138051 0.465641 0.260431 C\n0.361949 0.965641 0.260431 C\n0.861949 0.534359 0.739569 C\n0.745711 0.066463 0.792975 C\n0.245711 0.433537 0.207025 C\n0.254289 0.933537 0.207025 C\n0.754289 0.566463 0.792975 C\n0.693115 0.087960 0.299597 O\n0.193115 0.412040 0.700403 O\n0.306885 0.912040 0.700403 O\n0.806885 0.587960 0.299597 O\n0.628776 0.034238 0.600187 O\n0.128776 0.465762 0.399813 O\n0.371224 0.965762 0.399813 O\n0.871224 0.534238 0.600187 O\n0.810816 0.082483 0.689610 O\n0.310816 0.417517 0.310390 O\n0.189184 0.917517 0.310390 O\n0.689184 0.582483 0.689610 O\n0.776653 0.825850 0.489184 O\n0.276653 0.674150 0.510816 O\n0.223347 0.174150 0.510816 O\n0.723347 0.325850 0.489184 O\n0.885669 0.122930 0.402920 O\n0.385669 0.377070 0.597080 O\n0.114331 0.877070 0.597080 O\n0.614331 0.622930 0.402920 O\n0.569390 0.006628 0.829186 O\n0.069390 0.493372 0.170814 O\n0.430610 0.993372 0.170814 O\n0.930610 0.506628 0.829186 O\n0.762953 0.072614 0.924650 O\n0.262953 0.427386 0.075350 O\n0.237047 0.927386 0.075350 O\n0.737047 0.572614 0.924650 O\n0.965204 0.947805 0.010536 O\n0.465204 0.552195 0.989464 O\n0.034796 0.052195 0.989464 O\n0.534796 0.447805 0.010536 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Rb",
"Mo",
"C",
"O"
],
"chemical_system": "C-Mo-O-Rb",
"density": 2.8961779687914886,
"density_atomic": 0.05412740752902704,
"volume": 960.6962973815776,
"volume_molar": 11.125862173928228,
"formula_full": "Rb8 Mo4 C8 O32",
"formula_reduced": "Rb2Mo(CO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -363.21704597,
"energy_per_atom": -6.984943191730769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -345.25704597,
"band_gap": 0.8773,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0070007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.245000Z",
"spacegroup": 14
}
]
}