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"structure_string": "Sm3 Mg1 Ti4 O14\n1.0\n6.258830 -0.001205 3.446197\n2.035991 5.918420 3.446197\n-0.001690 -0.001205 7.144874\nSm Mg Ti O\n3 1 4 14\ndirect\n0.000000 0.500000 0.500000 Sm\n0.500000 0.500000 0.000001 Sm\n0.500000 -0.000001 0.500000 Sm\n0.500000 0.499999 0.500000 Mg\n0.000000 0.000000 0.000000 Ti\n0.500000 -0.000000 0.000000 Ti\n0.000000 -0.000000 0.500000 Ti\n-0.000000 0.500000 0.000000 Ti\n0.677698 0.070556 0.677698 O\n0.080021 0.671917 0.080022 O\n0.080022 0.080021 0.671917 O\n0.677698 0.677697 0.070558 O\n0.671917 0.080021 0.080022 O\n0.070557 0.677697 0.677698 O\n0.322302 0.322301 0.929443 O\n0.919979 0.328081 0.919979 O\n0.919979 0.919977 0.328084 O\n0.385966 0.385966 0.385967 O\n0.328083 0.919977 0.919979 O\n0.929443 0.322301 0.322303 O\n0.322302 0.929442 0.322303 O\n0.614034 0.614033 0.614034 O\n",
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"structure_string": "K12 Mn2 Se8\n1.0\n5.110452 -8.851563 -0.000000\n5.110452 8.851563 0.000000\n0.000000 -0.000000 7.856003\nK Mn Se\n12 2 8\ndirect\n0.146582 0.853418 0.547116 K\n0.472838 0.527162 0.865778 K\n0.527162 0.054325 0.365778 K\n0.472838 0.945675 0.865778 K\n0.054325 0.527162 0.865778 K\n0.527162 0.472838 0.365778 K\n0.945675 0.472838 0.365778 K\n0.706837 0.853418 0.547116 K\n0.146582 0.293163 0.547116 K\n0.853418 0.706837 0.047116 K\n0.293163 0.146582 0.047116 K\n0.853418 0.146582 0.047116 K\n0.333333 0.666667 0.249895 Mn\n0.666667 0.333333 0.749895 Mn\n0.609781 0.804890 0.149140 Se\n0.333333 0.666667 0.576701 Se\n0.666667 0.333333 0.076701 Se\n0.195109 0.804890 0.149140 Se\n0.390219 0.195109 0.649139 Se\n0.804890 0.609781 0.649139 Se\n0.195109 0.390219 0.149140 Se\n0.804890 0.195109 0.649139 Se\n",
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"structure_string": "Li2 Cu6 F14\n1.0\n6.889605 0.068005 0.022340\n-3.067534 6.169401 -0.022340\n-2.871411 1.759503 6.069640\nLi Cu F\n2 6 14\ndirect\n0.500001 0.500000 0.500000 Li\n0.500001 0.500000 -0.000000 Li\n0.000000 0.500000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n-0.000000 -0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500001 0.000000 -0.000000 Cu\n0.593043 0.316890 0.408493 F\n0.307339 0.138511 0.990945 F\n0.895971 0.895969 0.750000 F\n0.683111 0.406957 0.908493 F\n0.354570 -0.005576 0.694191 F\n0.645431 0.005577 0.305809 F\n0.406958 0.683110 0.591507 F\n0.104031 0.104031 0.250000 F\n0.692662 0.861489 0.009055 F\n0.861490 0.692661 0.490945 F\n0.138512 0.307339 0.509055 F\n-0.005576 0.354569 0.805809 F\n0.316890 0.593043 0.091507 F\n0.005577 0.645430 0.194191 F\n",
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"created_at": "2022-09-04T14:38:34.408949Z",
"updated_at": "2022-09-04T14:38:34.408975Z",
"structure_string": "K12 Mg2 O8\n1.0\n4.241311 -7.346166 -0.000000\n4.241311 7.346166 0.000000\n0.000000 0.000000 6.583061\nK Mg O\n12 2 8\ndirect\n0.071169 0.535585 0.679808 K\n0.142959 0.285917 0.000620 K\n0.857041 0.142959 0.500620 K\n0.142959 0.857041 0.000620 K\n0.714083 0.857041 0.000620 K\n0.857041 0.714083 0.500620 K\n0.285917 0.142959 0.500620 K\n0.928831 0.464415 0.179808 K\n0.535585 0.464415 0.179808 K\n0.464415 0.535585 0.679808 K\n0.535585 0.071169 0.179808 K\n0.464415 0.928831 0.679808 K\n0.333333 0.666667 0.283452 Mg\n0.666667 0.333333 0.783452 Mg\n0.402323 0.201162 0.883970 O\n0.333333 0.666667 0.977555 O\n0.666667 0.333333 0.477555 O\n0.798838 0.597677 0.883970 O\n0.597677 0.798838 0.383970 O\n0.201161 0.798838 0.383970 O\n0.798838 0.201161 0.883970 O\n0.201162 0.402323 0.383970 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"K",
"Mg",
"O"
],
"chemical_system": "K-Mg-O",
"density": 2.6140758473046835,
"density_atomic": 0.05362952484093094,
"volume": 410.22179602100886,
"volume_molar": 11.229151811175107,
"formula_full": "K12 Mg2 O8",
"formula_reduced": "K6MgO4",
"formula_anonymous": "AB4C6",
"energy_above_hull": 0.2105482772727271,
"spacegroup": 186
}
]
}