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"structure_string": "Ca4 Mn2 As4 H8 O20\n1.0\n13.167344 0.000000 0.000000\n0.000000 5.791706 0.000000\n0.000000 1.852983 5.658882\nCa Mn As H O\n4 2 4 8 20\ndirect\n0.880003 0.758395 0.568744 Ca\n0.380003 0.741605 0.431256 Ca\n0.119997 0.241605 0.431256 Ca\n0.619997 0.258395 0.568744 Ca\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.877852 0.428746 0.223936 As\n0.377852 0.071254 0.776064 As\n0.122148 0.571254 0.776064 As\n0.622148 0.928746 0.223936 As\n0.710422 0.498585 0.893928 H\n0.210422 0.001415 0.106072 H\n0.289578 0.501415 0.106072 H\n0.789578 0.998585 0.893928 H\n0.655921 0.694922 0.683819 H\n0.155921 0.805078 0.316181 H\n0.344079 0.305078 0.316181 H\n0.844079 0.194922 0.683819 H\n0.643100 0.531659 0.803721 O\n0.143100 0.968341 0.196279 O\n0.961881 0.651260 0.247290 O\n0.461881 0.848740 0.752710 O\n0.038119 0.348740 0.752710 O\n0.538119 0.151260 0.247290 O\n0.945739 0.158248 0.288269 O\n0.445739 0.341752 0.711731 O\n0.054261 0.841752 0.711731 O\n0.554261 0.658248 0.288269 O\n0.825242 0.502098 0.949804 O\n0.325242 0.997902 0.050196 O\n0.174758 0.497902 0.050196 O\n0.674758 0.002098 0.949804 O\n0.793426 0.417376 0.450186 O\n0.293426 0.082624 0.549814 O\n0.206574 0.582624 0.549814 O\n0.706574 0.917376 0.450186 O\n0.856900 0.031659 0.803721 O\n0.356900 0.468341 0.196279 O\n",
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"elements": [
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],
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"density_atomic": 0.08805383364692952,
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"volume_molar": 6.839157945294065,
"formula_full": "Ca4 Mn2 As4 H8 O20",
"formula_reduced": "Ca2MnAs2(H2O5)2",
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"updated_at": "2021-11-28T01:34:43.786000Z",
"spacegroup": 14
},
{
"id": "mp-755387",
"created_at": "2022-09-04T14:39:05.883816Z",
"structure_string": "Li8 Cr6 Co2 O16\n1.0\n-2.937919 5.112844 -0.004996\n4.448056 5.983383 4.847608\n4.426569 -0.835243 -4.852473\nLi Cr Co O\n8 6 2 16\ndirect\n0.006869 0.498982 0.491567 Li\n0.498126 0.001358 0.998103 Li\n0.493151 0.500976 0.508409 Li\n0.001908 0.998612 0.001873 Li\n0.746070 0.750087 0.750573 Li\n0.247400 0.252057 0.250332 Li\n0.753955 0.249879 0.249428 Li\n0.252679 0.747907 0.749671 Li\n0.250109 0.499981 0.000108 Cr\n0.750225 0.000066 0.500250 Cr\n0.497253 0.251195 0.749478 Cr\n0.002803 0.748706 0.250548 Cr\n0.998235 0.250227 0.750603 Cr\n0.501441 0.749781 0.249153 Cr\n0.249965 0.999995 0.499958 Co\n0.749999 0.500009 0.999987 Co\n0.360374 0.258472 0.983716 O\n0.862579 0.758569 0.483805 O\n0.139625 0.741556 0.016293 O\n0.637433 0.241431 0.516227 O\n0.858121 0.258679 0.983631 O\n0.366221 0.754407 0.483170 O\n0.641789 0.741331 0.016318 O\n0.133673 0.245616 0.516778 O\n0.376674 0.490880 0.759119 O\n0.889215 0.991574 0.265717 O\n0.881952 0.492424 0.775849 O\n0.387662 0.991215 0.264039 O\n0.123322 0.509142 0.240873 O\n0.610781 0.008469 0.734305 O\n0.618078 0.507592 0.224160 O\n0.112318 0.008821 0.735962 O\n",
"nsites": 32,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Cr-Li-O",
"density": 4.192633971816751,
"density_atomic": 0.10898277588332993,
"volume": 293.6243800053063,
"volume_molar": 5.525772959249013,
"formula_full": "Li8 Cr6 Co2 O16",
"formula_reduced": "Li4Cr3CoO8",
"formula_anonymous": "AB3C4D8",
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"updated_at": "2021-11-28T01:34:30.576000Z",
"spacegroup": 12
},
{
"id": "mp-16371",
"created_at": "2022-09-04T14:39:05.885372Z",
"structure_string": "Th2 Ge4\n1.0\n2.035486 -8.298651 0.000000\n2.035486 8.298651 0.000000\n0.000000 0.000000 4.200411\nTh Ge\n2 4\ndirect\n0.861235 0.138765 0.000000 Th\n0.138765 0.861235 0.000000 Th\n0.700705 0.299295 0.500000 Ge\n0.299295 0.700705 0.500000 Ge\n0.500000 0.500000 0.000000 Ge\n0.000000 0.000000 0.500000 Ge\n",
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"elements": [
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],
"chemical_system": "Ge-Th",
"density": 8.830581086616784,
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"volume": 141.90490365652036,
"volume_molar": 14.242855072563405,
"formula_full": "Th2 Ge4",
"formula_reduced": "ThGe2",
"formula_anonymous": "AB2",
"energy": -37.14845751,
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"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -37.14845751,
"band_gap": 0.0,
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"total_magnetization": 3.63e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.046000Z",
"spacegroup": 65
}
]
}