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{
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{
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{
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"structure_string": "Li1 Mg16 Al12\n1.0\n7.398396 5.260844 0.000000\n-7.398396 5.260844 0.000000\n0.000000 5.234723 7.463306\nLi Mg Al\n1 16 12\ndirect\n0.684040 0.684040 0.709103 Li\n0.396898 0.396898 0.288207 Mg\n0.991138 0.991138 0.656659 Mg\n0.000740 0.000740 0.998672 Mg\n0.656850 0.656850 0.342919 Mg\n0.600729 0.320599 0.997193 Mg\n0.714472 0.401124 0.601943 Mg\n0.315772 0.000746 0.397791 Mg\n0.344955 0.000184 0.000932 Mg\n0.999038 0.603023 0.685403 Mg\n0.684014 0.286070 0.316445 Mg\n0.286070 0.684014 0.316445 Mg\n0.603023 0.999038 0.685403 Mg\n0.000184 0.344955 0.000932 Mg\n0.000746 0.315772 0.397791 Mg\n0.401124 0.714472 0.601943 Mg\n0.320599 0.600729 0.997193 Mg\n0.184983 0.184983 0.180003 Al\n0.368774 0.368774 0.817716 Al\n0.814560 0.632912 0.001280 Al\n0.998224 0.813441 0.368656 Al\n0.365639 0.180112 0.634622 Al\n0.185895 0.818765 0.815174 Al\n0.001827 0.634458 0.183922 Al\n0.634458 0.001827 0.183922 Al\n0.818765 0.185895 0.815174 Al\n0.180112 0.365639 0.634622 Al\n0.813441 0.998224 0.368656 Al\n0.632912 0.814560 0.001280 Al\n",
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{
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{
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{
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"structure_string": "K1 Sr1 Eu1 Fe1 O6\n1.0\n0.000000 -4.157565 -4.157565\n4.157565 -0.000000 -4.157565\n4.157565 -4.157565 -0.000000\nK Sr Eu Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Sr\n-0.000000 0.000000 -0.000000 Eu\n0.500000 0.500000 0.500000 Fe\n0.731106 0.268894 0.268894 O\n0.268894 0.731106 0.731106 O\n0.731106 0.268894 0.731106 O\n0.268894 0.731106 0.268894 O\n0.731106 0.731106 0.268894 O\n0.268894 0.268894 0.731106 O\n",
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"formula_full": "Na2 Ti1 Au1 F6",
"formula_reduced": "Na2TiAuF6",
"formula_anonymous": "ABC2D6",
"energy": -51.5166746,
"energy_per_atom": -5.1516674600000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.7446746,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8364725,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.215000Z",
"spacegroup": 225
},
{
"id": "mp-1221701",
"created_at": "2022-09-04T14:46:21.214524Z",
"structure_string": "Mn1 V1 S2\n1.0\n-2.603550 -2.603550 0.000000\n0.000000 2.603550 -2.603550\n2.348298 -2.348298 -4.951848\nMn V S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 V\n0.246052 0.492104 0.261844 S\n0.753948 0.507896 0.738156 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"V",
"S"
],
"chemical_system": "Mn-S-V",
"density": 4.316515223783356,
"density_atomic": 0.061160477264472345,
"volume": 65.4017133107555,
"volume_molar": 9.84645808756338,
"formula_full": "Mn1 V1 S2",
"formula_reduced": "MnVS2",
"formula_anonymous": "ABC2",
"energy": -29.72158735,
"energy_per_atom": -7.4303968375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.71558735,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.3348147,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.762000Z",
"spacegroup": 166
}
]
}