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{
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{
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{
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{
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"structure_string": "U12 Co2\n1.0\n-5.106888 5.106888 2.579834\n5.106888 -5.106888 2.579834\n5.106888 5.106888 -2.579834\nU Co\n12 2\ndirect\n0.895209 0.216765 0.111973 U\n0.405963 0.905963 0.311927 U\n0.094037 0.405963 0.500000 U\n0.104791 0.783235 0.888027 U\n0.594037 0.094037 0.688073 U\n0.216765 0.104791 0.321556 U\n0.783235 0.895209 0.678444 U\n0.604791 0.716765 0.321556 U\n0.716765 0.395209 0.111973 U\n0.395209 0.283235 0.678444 U\n0.905963 0.594037 0.500000 U\n0.283235 0.604791 0.888027 U\n0.250000 0.250000 0.000000 Co\n0.750000 0.750000 0.000000 Co\n",
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{
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{
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{
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{
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"id": "mp-755404",
"created_at": "2022-09-04T14:43:51.949330Z",
"structure_string": "Gd6 Sb2 O14\n1.0\n3.790506 -5.355516 0.000000\n3.790506 5.355516 0.000000\n0.000000 0.000000 7.604460\nGd Sb O\n6 2 14\ndirect\n0.468841 0.000284 0.251994 Gd\n0.999716 0.531159 0.248006 Gd\n0.488464 0.488464 0.000000 Gd\n0.511536 0.511536 0.500000 Gd\n0.531159 0.999716 0.751994 Gd\n0.000284 0.468841 0.748006 Gd\n0.999297 0.999297 0.500000 Sb\n0.000703 0.000703 0.000000 Sb\n0.932951 0.067049 0.750000 O\n0.637057 0.362943 0.750000 O\n0.315058 0.063438 0.532002 O\n0.936562 0.684942 0.967998 O\n0.629036 0.370964 0.250000 O\n0.923863 0.678623 0.527460 O\n0.321377 0.076137 0.972540 O\n0.076137 0.321377 0.027460 O\n0.678623 0.923863 0.472540 O\n0.370964 0.629036 0.750000 O\n0.684942 0.936562 0.032002 O\n0.063438 0.315058 0.467998 O\n0.362943 0.637057 0.250000 O\n0.067049 0.932951 0.250000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Gd",
"Sb",
"O"
],
"chemical_system": "Gd-O-Sb",
"density": 7.5889693103989115,
"density_atomic": 0.07125671478387499,
"volume": 308.74283310319663,
"volume_molar": 8.45133090722108,
"formula_full": "Gd6 Sb2 O14",
"formula_reduced": "Gd3SbO7",
"formula_anonymous": "AB3C7",
"energy": -235.96305693,
"energy_per_atom": -10.725593496818181,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.34505693,
"band_gap": 2.4773,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 42.0002303,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.824000Z",
"spacegroup": 20
},
{
"id": "mp-769649",
"created_at": "2022-09-04T14:48:20.045701Z",
"structure_string": "Gd2 Ta6 O18\n1.0\n3.818952 6.285217 0.000000\n-3.818952 6.285217 0.000000\n0.000000 0.515207 6.534277\nGd Ta O\n2 6 18\ndirect\n0.731780 0.731780 0.945985 Gd\n0.268220 0.268220 0.054015 Gd\n0.000000 0.500000 0.500000 Ta\n0.783011 0.286007 0.236057 Ta\n0.286007 0.783011 0.236057 Ta\n0.713993 0.216989 0.763943 Ta\n0.216989 0.713993 0.763943 Ta\n0.500000 0.000000 0.500000 Ta\n0.926169 0.926169 0.809993 O\n0.729609 0.729609 0.583790 O\n0.499343 0.919083 0.217658 O\n0.919083 0.499343 0.217658 O\n0.373262 0.807936 0.930208 O\n0.807936 0.373262 0.930208 O\n0.305113 0.877841 0.545499 O\n0.877841 0.305113 0.545499 O\n0.539648 0.539648 0.282508 O\n0.460352 0.460352 0.717492 O\n0.122159 0.694887 0.454501 O\n0.694887 0.122159 0.454501 O\n0.192064 0.626738 0.069792 O\n0.626738 0.192064 0.069792 O\n0.500657 0.080917 0.782342 O\n0.080917 0.500657 0.782342 O\n0.270391 0.270391 0.416210 O\n0.073831 0.073831 0.190007 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Gd",
"Ta",
"O"
],
"chemical_system": "Gd-O-Ta",
"density": 8.936653712463674,
"density_atomic": 0.08288602928286315,
"volume": 313.6837441116938,
"volume_molar": 7.265567927555543,
"formula_full": "Gd2 Ta6 O18",
"formula_reduced": "GdTa3O9",
"formula_anonymous": "AB3C9",
"energy": -278.85730777,
"energy_per_atom": -10.725281068076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.49130777,
"band_gap": 2.3374,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0001902,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:30.805000Z",
"spacegroup": 12
}
]
}