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{
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{
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{
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"structure_string": "Tm4 Fe4 O12\n1.0\n5.055213 0.000000 0.000000\n0.000000 5.515089 0.000000\n0.000000 0.000000 7.297761\nTm Fe O\n4 4 12\ndirect\n0.974885 0.079908 0.250000 Tm\n0.525114 0.579908 0.250000 Tm\n0.025114 0.920091 0.750001 Tm\n0.474885 0.420091 0.750001 Tm\n0.000000 0.500000 0.000000 Fe\n0.500001 0.000000 0.000000 Fe\n0.500001 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.389753 0.965535 0.250000 O\n0.889754 0.534465 0.750001 O\n0.685486 0.305033 0.446285 O\n0.685486 0.305033 0.053716 O\n0.185487 0.194967 0.946285 O\n0.814513 0.805033 0.446285 O\n0.314514 0.694968 0.553715 O\n0.314514 0.694968 0.946285 O\n0.814513 0.805033 0.053716 O\n0.185487 0.194967 0.553715 O\n0.110245 0.465535 0.250000 O\n0.610245 0.034466 0.750001 O\n",
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{
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"structure_string": "Li4 Ti4 P4 O20\n1.0\n6.429033 -0.000000 0.000000\n-0.000000 7.257740 0.000000\n0.000000 0.000000 7.414474\nLi Ti P O\n4 4 4 20\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.250000 0.721344 0.164216 Ti\n0.750000 0.278656 0.835783 Ti\n0.250000 0.778656 0.664216 Ti\n0.750000 0.221344 0.335784 Ti\n0.250000 0.130533 0.374007 P\n0.750000 0.869467 0.625992 P\n0.750000 0.630533 0.125992 P\n0.250000 0.369467 0.874007 P\n0.056285 0.255771 0.372353 O\n0.943714 0.744229 0.627646 O\n0.556285 0.755771 0.127646 O\n0.250000 0.015038 0.549126 O\n0.750000 0.984962 0.450873 O\n0.750000 0.515038 0.950873 O\n0.250000 0.484962 0.049127 O\n0.750000 0.503517 0.294513 O\n0.250000 0.496483 0.705487 O\n0.250000 0.003517 0.205487 O\n0.750000 -0.003517 0.794513 O\n0.056285 0.244229 0.872353 O\n0.250000 0.654532 0.389420 O\n0.250000 0.845468 0.889419 O\n0.750000 0.154532 0.110580 O\n0.443714 0.244229 0.872353 O\n0.943714 0.755771 0.127646 O\n0.556285 0.744229 0.627646 O\n0.443714 0.255771 0.372353 O\n0.750000 0.345468 0.610580 O\n",
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{
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"updated_at": "2022-09-04T14:36:09.904264Z",
"structure_string": "Tl4 Fe4 O12\n1.0\n5.388208 -0.000000 0.000000\n-0.000000 5.410033 0.000000\n0.000000 0.000000 7.650446\nTl Fe O\n4 4 12\ndirect\n0.992513 0.028892 0.250000 Tl\n0.492512 0.471107 0.750000 Tl\n0.507488 0.528892 0.250000 Tl\n0.007488 0.971107 0.750000 Tl\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.784850 0.782789 0.045800 O\n0.284850 0.717210 0.954201 O\n0.284850 0.717210 0.545800 O\n0.784850 0.782789 0.454200 O\n0.215151 0.217210 0.954201 O\n0.587187 0.018749 0.750000 O\n0.912814 0.518749 0.750000 O\n0.412813 0.981250 0.250000 O\n0.215151 0.217210 0.545800 O\n0.087187 0.481250 0.250000 O\n0.715151 0.282789 0.045800 O\n0.715151 0.282789 0.454200 O\n",
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{
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"created_at": "2022-09-04T14:36:10.841829Z",
"updated_at": "2022-09-04T14:36:10.841856Z",
"structure_string": "Sr4 H8 O8\n1.0\n9.881477 0.000000 0.000000\n0.000000 6.041737 0.000000\n0.000000 0.000000 3.912510\nSr H O\n4 8 8\ndirect\n0.658084 0.397896 0.250000 Sr\n0.158084 0.102104 0.250000 Sr\n0.338685 0.602125 0.750000 Sr\n0.838685 0.897876 0.750000 Sr\n0.523761 0.128443 0.750000 H\n0.023761 0.371557 0.750000 H\n0.972994 0.628503 0.250000 H\n0.472994 0.871498 0.250000 H\n0.090412 0.684044 0.750000 H\n0.406362 0.184078 0.250000 H\n0.906363 0.315922 0.250000 H\n0.590412 0.815957 0.750000 H\n0.122714 0.373912 0.750000 O\n0.892325 0.154038 0.250000 O\n0.392325 0.345962 0.250000 O\n0.104434 0.845930 0.750000 O\n0.604434 0.654071 0.750000 O\n0.874041 0.626055 0.250000 O\n0.374041 0.873946 0.250000 O\n0.622714 0.126088 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sr",
"H",
"O"
],
"chemical_system": "H-O-Sr",
"density": 3.4588152469480864,
"density_atomic": 0.08562308170315305,
"volume": 233.58187537956255,
"volume_molar": 7.033314662602521,
"formula_full": "Sr4 H8 O8",
"formula_reduced": "Sr(HO)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.613674662,
"spacegroup": 62
}
]
}