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{
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{
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{
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"updated_at": "2021-11-28T01:38:10.282000Z",
"spacegroup": 173
},
{
"id": "mp-1217355",
"created_at": "2022-09-04T14:47:28.195757Z",
"structure_string": "Th2 Zr1 U1 O8\n1.0\n3.858832 0.000000 0.000000\n0.000000 3.858832 0.000000\n0.000000 0.000000 10.936827\nTh Zr U O\n2 1 1 8\ndirect\n0.000000 0.000000 0.496499 Th\n0.500000 0.500000 0.758610 Th\n0.000000 0.000000 0.003371 Zr\n0.500000 0.500000 0.239980 U\n0.000000 0.500000 0.627373 O\n0.500000 0.000000 0.888712 O\n0.000000 0.500000 0.119339 O\n0.500000 0.000000 0.365345 O\n0.000000 0.500000 0.888712 O\n0.500000 0.000000 0.119339 O\n0.000000 0.500000 0.365345 O\n0.500000 0.000000 0.627373 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"Zr",
"U",
"O"
],
"chemical_system": "O-Th-U-Zr",
"density": 9.394171950637622,
"density_atomic": 0.07368484273546214,
"volume": 162.85574555789594,
"volume_molar": 8.17283519436995,
"formula_full": "Th2 Zr1 U1 O8",
"formula_reduced": "Th2ZrUO8",
"formula_anonymous": "ABC2D8",
"energy": -122.12042564,
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"updated_at": "2021-11-28T01:38:15.662000Z",
"spacegroup": 99
},
{
"id": "mp-27409",
"created_at": "2022-09-04T14:47:28.196452Z",
"structure_string": "Rb2 Ni2 Br6\n1.0\n3.720917 -6.444817 0.000000\n3.720917 6.444817 0.000000\n0.000000 0.000000 6.281233\nRb Ni Br\n2 2 6\ndirect\n0.666667 0.333333 0.250000 Rb\n0.333333 0.666667 0.750000 Rb\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.686341 0.843170 0.250000 Br\n0.843170 0.156830 0.750000 Br\n0.156830 0.843170 0.250000 Br\n0.313659 0.156830 0.750000 Br\n0.843170 0.686341 0.750000 Br\n0.156830 0.313659 0.250000 Br\n",
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"nelements": 3,
"elements": [
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"Ni",
"Br"
],
"chemical_system": "Br-Ni-Rb",
"density": 4.231861191743006,
"density_atomic": 0.03319437744320879,
"volume": 301.25583819454613,
"volume_molar": 18.14205062379341,
"formula_full": "Rb2 Ni2 Br6",
"formula_reduced": "RbNiBr3",
"formula_anonymous": "ABC3",
"energy": -36.00229622,
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"updated_at": "2021-11-28T01:38:10.903000Z",
"spacegroup": 194
}
]
}