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{
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{
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{
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"structure_string": "Tb4 Tc8\n1.0\n2.695244 -4.668299 0.000000\n2.695244 4.668299 0.000000\n0.000000 0.000000 8.930582\nTb Tc\n4 8\ndirect\n0.333333 0.666667 0.436680 Tb\n0.666667 0.333333 0.563320 Tb\n0.666667 0.333333 0.936680 Tb\n0.333333 0.666667 0.063320 Tb\n0.000000 0.000000 0.500000 Tc\n0.000000 0.000000 0.000000 Tc\n0.828801 0.171199 0.250000 Tc\n0.828801 0.657602 0.250000 Tc\n0.342398 0.171199 0.250000 Tc\n0.171199 0.828801 0.750000 Tc\n0.171199 0.342398 0.750000 Tc\n0.657602 0.828801 0.750000 Tc\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Tb",
"Tc"
],
"chemical_system": "Tb-Tc",
"density": 10.490099259565733,
"density_atomic": 0.05339673907426546,
"volume": 224.7328246638828,
"volume_molar": 11.278105862652515,
"formula_full": "Tb4 Tc8",
"formula_reduced": "TbTc2",
"formula_anonymous": "AB2",
"energy": -103.32848757,
"energy_per_atom": -8.6107072975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.32848757,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0078405,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.509000Z",
"spacegroup": 194
},
{
"id": "mp-756155",
"created_at": "2022-09-04T14:41:12.556631Z",
"structure_string": "Li24 Fe4 O16\n1.0\n6.686419 -0.000441 -0.000446\n-0.000725 6.691772 4.671189\n0.000154 -6.690807 4.669748\nLi Fe O\n24 4 16\ndirect\n0.249994 0.474176 0.224114 Li\n0.249980 0.974188 0.724138 Li\n0.249974 0.224170 0.974103 Li\n0.249988 0.724164 0.474100 Li\n0.750048 0.525879 0.775843 Li\n0.750037 0.025870 0.275823 Li\n0.750019 0.775882 0.025860 Li\n0.750051 0.275895 0.525859 Li\n0.035137 0.642617 0.107340 Li\n0.035190 0.142625 0.607360 Li\n0.035109 0.857477 0.892512 Li\n0.035133 0.357469 0.392511 Li\n0.464963 0.642577 0.107415 Li\n0.464924 0.142596 0.607415 Li\n0.464796 0.857436 0.892572 Li\n0.464806 0.357436 0.392568 Li\n0.535014 0.142601 0.107477 Li\n0.535057 0.642596 0.607467 Li\n0.535192 0.357446 0.892574 Li\n0.535207 0.857435 0.392576 Li\n0.964843 0.142634 0.107400 Li\n0.964813 0.642640 0.607400 Li\n0.964898 0.357481 0.892495 Li\n0.964889 0.857476 0.392500 Li\n0.250249 0.999819 0.250178 Fe\n0.749649 0.999727 0.750094 Fe\n0.250397 0.500087 0.749958 Fe\n0.749748 0.499710 0.250169 Fe\n0.016257 0.605431 0.355372 O\n0.016236 0.105419 0.855376 O\n0.250081 0.238424 0.222359 O\n0.250078 0.738555 0.722179 O\n0.250132 0.472430 0.988416 O\n0.250101 0.972262 0.488536 O\n0.483601 0.605378 0.355208 O\n0.483599 0.105421 0.855224 O\n0.516484 0.394763 0.644578 O\n0.516287 0.894706 0.144568 O\n0.749983 0.761307 0.777998 O\n0.749946 0.261425 0.277883 O\n0.749923 0.527616 0.011576 O\n0.750023 0.027613 0.511569 O\n0.983769 0.394683 0.644555 O\n0.983747 0.894633 0.144604 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 2.566593651994418,
"density_atomic": 0.10528314120322836,
"volume": 417.9206613437442,
"volume_molar": 5.719947838918905,
"formula_full": "Li24 Fe4 O16",
"formula_reduced": "Li6FeO4",
"formula_anonymous": "AB4C6",
"energy": -245.17832302,
"energy_per_atom": -5.572234614090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -225.16232302,
"band_gap": 2.2934,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0001609,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.238000Z",
"spacegroup": 137
}
]
}