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{
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"structure_string": "Fe23 O32\n1.0\n8.418572 0.000000 0.000000\n-0.025282 8.450244 0.000000\n-0.009921 -0.059507 8.461089\nFe O\n23 32\ndirect\n0.507487 0.002375 0.503213 Fe\n0.870956 0.125224 0.369347 Fe\n0.121596 0.123851 0.624457 Fe\n0.383038 0.128854 0.882440 Fe\n0.240486 0.251858 0.248627 Fe\n0.748405 0.247435 0.751780 Fe\n0.872417 0.373140 0.124418 Fe\n0.124221 0.375726 0.876024 Fe\n0.624660 0.365587 0.366386 Fe\n0.379081 0.375979 0.625308 Fe\n0.001962 0.494601 0.495709 Fe\n0.506780 0.503160 0.002226 Fe\n0.123208 0.624747 0.125059 Fe\n0.876011 0.624096 0.874720 Fe\n0.376962 0.625729 0.372054 Fe\n0.627311 0.625114 0.624800 Fe\n0.748712 0.751096 0.244453 Fe\n0.249255 0.750483 0.751773 Fe\n0.122519 0.874857 0.372488 Fe\n0.872952 0.873226 0.623438 Fe\n0.379266 0.882891 0.128529 Fe\n0.626906 0.877182 0.879427 Fe\n0.998263 0.002068 0.008540 Fe\n0.111062 0.119707 0.383799 O\n0.354502 0.113249 0.115573 O\n0.614429 0.105752 0.864374 O\n0.131221 0.127870 0.864591 O\n0.884673 0.127815 0.608367 O\n0.891336 0.144782 0.142841 O\n0.644289 0.128923 0.387257 O\n0.364075 0.136567 0.630571 O\n0.871255 0.363073 0.361007 O\n0.135932 0.367692 0.630206 O\n0.373725 0.368586 0.867189 O\n0.376706 0.380548 0.382731 O\n0.645163 0.389181 0.126264 O\n0.110971 0.391097 0.120636 O\n0.876454 0.382664 0.889066 O\n0.614921 0.377980 0.627177 O\n0.889185 0.610981 0.119572 O\n0.612331 0.623813 0.377075 O\n0.368611 0.614344 0.614433 O\n0.882615 0.619876 0.637459 O\n0.117386 0.623342 0.889730 O\n0.131098 0.628563 0.358338 O\n0.358654 0.631181 0.131489 O\n0.635730 0.640825 0.872442 O\n0.133673 0.857872 0.126585 O\n0.863605 0.866888 0.881899 O\n0.627637 0.871933 0.644261 O\n0.612438 0.860687 0.104828 O\n0.374089 0.868004 0.366714 O\n0.876745 0.889535 0.370287 O\n0.120916 0.881404 0.620716 O\n0.387115 0.880986 0.882308 O\n",
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"nelements": 2,
"elements": [
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],
"chemical_system": "Fe-O",
"density": 4.955894132261324,
"density_atomic": 0.0913752853684947,
"volume": 601.913304874487,
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"formula_full": "Fe23 O32",
"formula_reduced": "Fe23O32",
"formula_anonymous": "A23B32",
"energy": -438.89090057,
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -365.01890057,
"band_gap": 0.2974000000000001,
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"is_magnetic": true,
"total_magnetization": 109.9999342,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.298000Z",
"spacegroup": 1
},
{
"id": "mp-1029943",
"created_at": "2022-09-04T14:39:46.801203Z",
"structure_string": "Ca6 Ga2 N6\n1.0\n3.603419 -6.241306 0.000000\n3.603419 6.241306 0.000000\n0.000000 0.000000 5.086543\nCa Ga N\n6 2 6\ndirect\n0.931228 0.648835 0.250000 Ca\n0.717607 0.068772 0.250000 Ca\n0.351165 0.282393 0.250000 Ca\n0.068772 0.351165 0.750000 Ca\n0.282393 0.931228 0.750000 Ca\n0.648835 0.717607 0.750000 Ca\n0.666667 0.333333 0.750000 Ga\n0.333333 0.666667 0.250000 Ga\n0.917512 0.611588 0.750000 N\n0.694076 0.082488 0.750000 N\n0.388412 0.305924 0.750000 N\n0.082488 0.388412 0.250000 N\n0.305924 0.917512 0.250000 N\n0.611588 0.694076 0.250000 N\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Ga",
"N"
],
"chemical_system": "Ca-Ga-N",
"density": 3.367295672562143,
"density_atomic": 0.061190651876418374,
"volume": 228.7931174237958,
"volume_molar": 9.841602557466478,
"formula_full": "Ca6 Ga2 N6",
"formula_reduced": "Ca3GaN3",
"formula_anonymous": "AB3C3",
"energy": -81.31420364,
"energy_per_atom": -5.808157402857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -79.14820364,
"band_gap": 0.96,
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"is_magnetic": false,
"total_magnetization": 0.000894,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.531000Z",
"spacegroup": 176
}
]
}