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"structure_string": "Ba2 Sr8 U6 O28\n1.0\n5.736137 -5.743998 0.000000\n5.736137 5.743998 0.000000\n0.000000 0.000000 11.123747\nBa Sr U O\n2 8 6 28\ndirect\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.770952 0.270952 0.750000 Sr\n0.248600 0.248600 0.774998 Sr\n0.251400 0.251400 0.274998 Sr\n0.748600 0.748600 0.725002 Sr\n0.751400 0.751400 0.225002 Sr\n0.729048 0.229048 0.250000 Sr\n0.270952 0.770952 0.750000 Sr\n0.229048 0.729048 0.250000 Sr\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.000000 0.500000 0.500000 U\n0.500000 0.000000 0.000000 U\n0.500000 0.000000 0.500000 U\n0.000000 0.500000 0.000000 U\n0.532271 0.192796 0.882976 O\n0.692796 0.032271 0.617024 O\n0.032271 0.692796 0.617024 O\n0.246468 0.992901 0.926755 O\n0.434401 0.434401 0.662901 O\n0.467178 0.184409 0.124443 O\n0.307204 0.967729 0.382976 O\n0.467729 0.807204 0.117024 O\n0.184409 0.467178 0.124443 O\n0.315591 0.032822 0.624443 O\n0.753532 0.007099 0.073245 O\n0.807204 0.467729 0.117024 O\n0.532822 0.815591 0.875557 O\n0.032822 0.315591 0.624443 O\n0.565599 0.565599 0.337099 O\n0.007099 0.753532 0.073245 O\n0.934401 0.934401 0.837099 O\n0.065599 0.065599 0.162901 O\n0.492901 0.746468 0.573245 O\n0.992901 0.246468 0.926755 O\n0.253532 0.507099 0.426755 O\n0.746468 0.492901 0.573245 O\n0.967729 0.307204 0.382976 O\n0.507099 0.253532 0.426755 O\n0.967178 0.684409 0.375557 O\n0.815591 0.532822 0.875557 O\n0.192796 0.532271 0.882976 O\n0.684409 0.967178 0.375557 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "Ba-O-Sr-U",
"density": 6.460242199406472,
"density_atomic": 0.0600257759439303,
"volume": 733.0184293011076,
"volume_molar": 10.032591274830407,
"formula_full": "Ba2 Sr8 U6 O28",
"formula_reduced": "BaSr4U3O14",
"formula_anonymous": "AB3C4D14",
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -364.47636828,
"band_gap": 1.9657,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001026,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.037000Z",
"spacegroup": 64
},
{
"id": "mp-14552",
"created_at": "2022-09-04T14:40:01.126238Z",
"structure_string": "Ba4 Sr2 U2 O12\n1.0\n6.371989 0.000000 0.000000\n0.000000 6.300323 0.000000\n0.000000 6.262927 8.933445\nBa Sr U O\n4 2 2 12\ndirect\n0.464756 0.242107 0.248931 Ba\n0.964756 0.757893 0.251069 Ba\n0.035244 0.242107 0.748931 Ba\n0.535244 0.757893 0.751069 Ba\n0.500000 0.500000 0.500000 Sr\n0.000000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 U\n0.000000 0.000000 0.500000 U\n0.468546 0.314056 0.773744 O\n0.968546 0.685944 0.726256 O\n0.531454 0.685944 0.226256 O\n0.031454 0.314056 0.273744 O\n0.190164 0.776928 0.457730 O\n0.690164 0.223072 0.042270 O\n0.809836 0.223072 0.542270 O\n0.309836 0.776928 0.957730 O\n0.765469 0.864493 0.947848 O\n0.265469 0.135507 0.552152 O\n0.234531 0.135507 0.052152 O\n0.734531 0.864493 0.447848 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"U",
"O"
],
"chemical_system": "Ba-O-Sr-U",
"density": 6.447899466665863,
"density_atomic": 0.05576647520734959,
"volume": 358.6384100059484,
"volume_molar": 10.798854934992068,
"formula_full": "Ba4 Sr2 U2 O12",
"formula_reduced": "Ba2SrUO6",
"formula_anonymous": "ABC2D6",
"energy": -163.20496048,
"energy_per_atom": -8.160248024000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.96096048,
"band_gap": 2.0496,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.128000Z",
"spacegroup": 14
}
]
}