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"structure_string": "Li4 Mn4 Si4 O16\n1.0\n2.862649 -2.975617 3.901467\n5.716154 -0.000034 -7.796201\n2.862644 2.975642 3.901490\nLi Mn Si O\n4 4 4 16\ndirect\n0.500176 0.999972 0.999935 Li\n0.000164 0.499983 0.499872 Li\n0.750005 0.249954 0.249929 Li\n0.250012 0.749955 0.749920 Li\n0.499931 0.500087 0.500222 Mn\n0.500160 0.000197 0.500081 Mn\n0.000371 0.000099 0.000029 Mn\n0.999283 0.499748 0.000141 Mn\n0.067232 0.182966 0.567222 Si\n0.567095 0.683016 0.067180 Si\n0.432695 0.317097 0.932771 Si\n0.932821 0.817053 0.432818 Si\n0.886307 0.128698 0.386201 O\n0.385934 0.628588 0.886212 O\n0.378066 0.135531 0.877932 O\n0.877957 0.635445 0.377928 O\n0.122062 0.364519 0.622051 O\n0.622173 0.864609 0.122047 O\n0.613564 0.371248 0.113848 O\n0.113937 0.871358 0.613829 O\n0.359701 0.122958 0.394447 O\n0.859538 0.622868 0.894490 O\n0.894647 0.122892 0.859652 O\n0.394502 0.622910 0.359679 O\n0.605554 0.377059 0.640282 O\n0.105694 0.877051 0.140242 O\n0.140132 0.377024 0.105551 O\n0.640284 0.877113 0.605491 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 3.851165851598374,
"density_atomic": 0.10544529630651614,
"volume": 265.5405312590477,
"volume_molar": 5.711151631168447,
"formula_full": "Li4 Mn4 Si4 O16",
"formula_reduced": "LiMnSiO4",
"formula_anonymous": "ABCD4",
"energy": -217.19538518,
"energy_per_atom": -7.7569780421428565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.53138518,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.946000Z",
"spacegroup": 74
},
{
"id": "mp-866102",
"created_at": "2022-09-04T14:45:07.488539Z",
"structure_string": "Er2 Hg6\n1.0\n3.322979 -5.755568 0.000000\n3.322979 5.755568 0.000000\n0.000000 0.000000 4.992099\nEr Hg\n2 6\ndirect\n0.333333 0.666667 0.750000 Er\n0.666667 0.333333 0.250000 Er\n0.166904 0.333807 0.250000 Hg\n0.666193 0.833096 0.250000 Hg\n0.166904 0.833096 0.250000 Hg\n0.833096 0.666193 0.750000 Hg\n0.333807 0.166904 0.750000 Hg\n0.833096 0.166904 0.750000 Hg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Er",
"Hg"
],
"chemical_system": "Er-Hg",
"density": 13.374970701314956,
"density_atomic": 0.04189488627972653,
"volume": 190.95409274022307,
"volume_molar": 14.374405314746468,
"formula_full": "Er2 Hg6",
"formula_reduced": "ErHg3",
"formula_anonymous": "AB3",
"energy": -13.56249659,
"energy_per_atom": -1.69531207375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.56249659,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.46e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.348000Z",
"spacegroup": 194
},
{
"id": "mp-1216805",
"created_at": "2022-09-04T14:45:17.214774Z",
"structure_string": "U2 Si2 Pt2\n1.0\n-4.304080 0.000000 0.000000\n-2.152040 -3.511830 3.849935\n2.152040 3.396946 3.718887\nU Si Pt\n2 2 2\ndirect\n0.768725 0.677064 0.214514 U\n0.231275 0.322936 0.785486 U\n0.063482 0.089057 0.216022 Si\n0.936518 0.910943 0.783978 Si\n0.549613 0.271061 0.370287 Pt\n0.450387 0.728939 0.629713 Pt\n",
"nsites": 6,
"nelements": 3,
"elements": [
"U",
"Si",
"Pt"
],
"chemical_system": "Pt-Si-U",
"density": 13.614829538123107,
"density_atomic": 0.053333067603366584,
"volume": 112.5005605269414,
"volume_molar": 11.291570184535681,
"formula_full": "U2 Si2 Pt2",
"formula_reduced": "USiPt",
"formula_anonymous": "ABC",
"energy": -49.453274320000006,
"energy_per_atom": -8.242212386666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.59527432,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0230022,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.287000Z",
"spacegroup": 12
}
]
}