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{
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{
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{
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{
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"created_at": "2022-09-04T14:45:10.336380Z",
"structure_string": "Li12 Ca34 Hg18\n1.0\n-7.834316 7.834316 7.834316\n7.834316 -7.834316 7.834316\n7.834316 7.834316 -7.834316\nLi Ca Hg\n12 34 18\ndirect\n0.152656 0.152656 0.305312 Li\n0.847344 0.000000 0.152656 Li\n0.000000 0.847344 0.152656 Li\n0.847344 0.152656 0.000000 Li\n0.152656 0.305312 0.152656 Li\n0.000000 0.152656 0.847344 Li\n0.152656 0.847344 0.000000 Li\n0.152656 0.000000 0.847344 Li\n0.305312 0.152656 0.152656 Li\n0.847344 0.847344 0.694688 Li\n0.847344 0.694688 0.847344 Li\n0.694688 0.847344 0.847344 Li\n0.000000 0.191319 0.454264 Ca\n0.808681 0.808681 0.262945 Ca\n0.191319 0.000000 0.454264 Ca\n0.000000 0.454264 0.191319 Ca\n0.191319 0.454264 0.000000 Ca\n0.808681 0.262945 0.808681 Ca\n0.262945 0.808681 0.808681 Ca\n0.454264 0.191319 0.000000 Ca\n0.454264 0.000000 0.191319 Ca\n0.737055 0.545736 0.545736 Ca\n0.545736 0.545736 0.737055 Ca\n0.545736 0.737055 0.545736 Ca\n0.000000 0.808681 0.545736 Ca\n0.191319 0.191319 0.737055 Ca\n0.808681 0.000000 0.545736 Ca\n0.000000 0.545736 0.808681 Ca\n0.808681 0.545736 0.000000 Ca\n0.191319 0.737055 0.191319 Ca\n0.737055 0.191319 0.191319 Ca\n0.545736 0.808681 0.000000 Ca\n0.545736 0.000000 0.808681 Ca\n0.262945 0.454264 0.454264 Ca\n0.454264 0.454264 0.262945 Ca\n0.454264 0.262945 0.454264 Ca\n0.750000 0.250000 0.500000 Ca\n0.750000 0.500000 0.250000 Ca\n0.500000 0.250000 0.750000 Ca\n0.250000 0.500000 0.750000 Ca\n0.250000 0.750000 0.500000 Ca\n0.500000 0.750000 0.250000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.000000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.293310 0.293310 0.586620 Hg\n0.706690 0.000000 0.293310 Hg\n0.000000 0.706690 0.293310 Hg\n0.706690 0.293310 0.000000 Hg\n0.293310 0.586620 0.293310 Hg\n0.000000 0.293310 0.706690 Hg\n0.293310 0.706690 0.000000 Hg\n0.293310 0.000000 0.706690 Hg\n0.586620 0.293310 0.293310 Hg\n0.706690 0.706690 0.413380 Hg\n0.706690 0.413380 0.706690 Hg\n0.413380 0.706690 0.706690 Hg\n0.756287 0.756287 0.000000 Hg\n0.243713 0.000000 0.243713 Hg\n0.000000 0.243713 0.243713 Hg\n0.243713 0.243713 0.000000 Hg\n0.756287 0.000000 0.756287 Hg\n0.000000 0.756287 0.756287 Hg\n",
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{
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{
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"id": "mp-6799",
"created_at": "2022-09-04T14:45:17.682898Z",
"structure_string": "Li1 Ca4 B3 N6\n1.0\n-3.567107 3.567107 3.567107\n3.567107 -3.567107 3.567107\n3.567107 3.567107 -3.567107\nLi Ca B N\n1 4 3 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Ca\n0.000000 0.500000 0.000000 Ca\n0.500000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.500000 0.000000 0.500000 B\n0.000000 0.500000 0.500000 B\n0.500000 0.500000 0.000000 B\n0.312057 0.312057 0.000000 N\n0.687943 0.687943 0.000000 N\n0.312057 0.000000 0.312057 N\n0.000000 0.687943 0.687943 N\n0.000000 0.312057 0.312057 N\n0.687943 0.000000 0.687943 N\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Ca",
"B",
"N"
],
"chemical_system": "B-Ca-Li-N",
"density": 2.5950165823255693,
"density_atomic": 0.07711158572658768,
"volume": 181.55507850194388,
"volume_molar": 7.8096445602254,
"formula_full": "Li1 Ca4 B3 N6",
"formula_reduced": "LiCa4(BN2)3",
"formula_anonymous": "AB3C4D6",
"energy": -98.4354139,
"energy_per_atom": -7.031100992857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.2694139,
"band_gap": 2.1934,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.25e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.778000Z",
"spacegroup": 229
}
]
}