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"id": "mp-24817",
"created_at": "2022-09-04T14:44:11.103248Z",
"structure_string": "Li6 Be6 H18\n1.0\n6.050269 0.000000 0.000000\n-0.040538 6.171939 0.000000\n-0.856479 -1.653919 6.554844\nLi Be H\n6 6 18\ndirect\n0.010723 0.751898 0.004562 Li\n0.989277 0.248102 0.995438 Li\n0.746706 0.073046 0.297330 Li\n0.253294 0.926954 0.702670 Li\n0.761385 0.567757 0.315212 Li\n0.238615 0.432243 0.684788 Li\n0.228058 0.047381 0.324787 Be\n0.771942 0.952619 0.675213 Be\n0.225065 0.618036 0.316491 Be\n0.774935 0.381964 0.683509 Be\n0.434624 0.282543 0.127858 Be\n0.565376 0.717457 0.872142 Be\n0.293683 0.820415 0.269452 H\n0.706317 0.179585 0.730548 H\n0.424212 0.503639 0.260675 H\n0.575788 0.496361 0.739325 H\n0.423027 0.136414 0.264795 H\n0.576973 0.863586 0.735205 H\n0.200047 0.636665 0.520386 H\n0.799953 0.363335 0.479614 H\n0.221209 0.133061 0.535480 H\n0.778791 0.866939 0.464520 H\n0.025988 0.537322 0.184368 H\n0.974012 0.462678 0.815632 H\n0.331122 0.722895 0.888142 H\n0.668878 0.277105 0.111858 H\n0.292907 0.229539 0.938391 H\n0.707093 0.770461 0.061609 H\n0.971840 0.937240 0.804821 H\n0.028160 0.062760 0.195179 H\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Li",
"Be",
"H"
],
"chemical_system": "Be-H-Li",
"density": 0.7724480508831719,
"density_atomic": 0.12256390376661348,
"volume": 244.7702714914016,
"volume_molar": 4.913470095948786,
"formula_full": "Li6 Be6 H18",
"formula_reduced": "LiBeH3",
"formula_anonymous": "ABC3",
"energy": -104.82570598,
"energy_per_atom": -3.494190199333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.60370598,
"band_gap": 4.5365,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001865,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.314000Z",
"spacegroup": 2
}
]
}