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"structure_string": "Li4 Mn4 O4 F8\n1.0\n4.880878 0.000000 0.000000\n0.000000 5.159528 0.000000\n0.000000 0.000000 8.424193\nLi Mn O F\n4 4 4 8\ndirect\n0.000000 0.000000 0.786097 Li\n0.000000 0.500000 0.180150 Li\n0.500000 0.500000 0.286097 Li\n0.500000 0.000000 0.680150 Li\n0.000000 0.000000 0.428501 Mn\n0.000000 0.500000 0.593942 Mn\n0.500000 0.500000 0.928501 Mn\n0.500000 0.000000 0.093942 Mn\n0.183021 0.817149 0.586129 O\n0.316979 0.317148 0.086129 O\n0.683021 0.682852 0.086129 O\n0.816979 0.182852 0.586129 O\n0.764294 0.650278 0.413913 F\n0.772727 0.167806 0.255612 F\n0.727273 0.667806 0.755612 F\n0.735707 0.150278 0.913912 F\n0.264294 0.849723 0.913912 F\n0.272727 0.332194 0.755612 F\n0.227273 0.832194 0.255612 F\n0.235707 0.349723 0.413913 F\n",
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"created_at": "2022-09-04T14:36:31.123277Z",
"updated_at": "2022-09-04T14:36:31.123302Z",
"structure_string": "Ca12 Ga8 Ge12 O48\n1.0\n6.182284 6.182284 6.182284\n6.182284 -6.182284 -6.182284\n-6.182284 6.182284 -6.182284\nCa Ga Ge O\n12 8 12 48\ndirect\n0.125000 0.874999 0.749999 Ca\n0.375000 0.625000 0.250000 Ca\n0.250000 0.874999 0.125000 Ca\n0.749999 0.625000 0.375000 Ca\n0.375000 0.250000 0.125000 Ca\n0.125000 0.749999 0.375000 Ca\n0.874999 0.125000 0.250000 Ca\n0.625000 0.375000 0.749999 Ca\n0.749999 0.125000 0.874999 Ca\n0.250000 0.375000 0.625000 Ca\n0.625000 0.749999 0.874999 Ca\n0.874999 0.250000 0.625000 Ca\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.500000 0.000000 0.000000 Ga\n0.749999 0.874999 0.625000 Ge\n0.625000 0.250000 0.375000 Ge\n0.874999 0.749999 0.125000 Ge\n0.250000 0.625000 0.874999 Ge\n0.125000 0.375000 0.250000 Ge\n0.375000 0.125000 0.749999 Ge\n0.125000 0.250000 0.874999 Ge\n0.749999 0.375000 0.125000 Ge\n0.250000 0.125000 0.375000 Ge\n0.625000 0.874999 0.250000 Ge\n0.874999 0.625000 0.749999 Ge\n0.375000 0.749999 0.625000 Ge\n0.618018 0.202345 0.518800 O\n0.683545 0.599218 0.981199 O\n0.881981 0.900781 0.084327 O\n0.400781 0.584326 0.881981 O\n0.099219 0.481199 0.683545 O\n0.702345 0.018800 0.618018 O\n0.797654 0.915673 0.816454 O\n0.518800 0.118019 0.702345 O\n0.415673 0.316454 0.797654 O\n0.084327 0.381981 0.400781 O\n0.381981 0.797654 0.481199 O\n0.183545 0.702345 0.584326 O\n0.316454 0.400781 0.018800 O\n0.118019 0.099219 0.915673 O\n0.599218 0.415673 0.118019 O\n0.900781 0.518800 0.316454 O\n0.297654 0.981199 0.381981 O\n0.202345 0.084327 0.183545 O\n0.481199 0.881981 0.297654 O\n0.584326 0.683545 0.202345 O\n0.816454 0.297654 0.415673 O\n0.981199 0.183545 0.099219 O\n0.618018 0.915673 0.099219 O\n0.481199 0.099219 0.183545 O\n0.881981 0.481199 0.797654 O\n0.900781 0.881981 0.584326 O\n0.599218 0.683545 0.481199 O\n0.202345 0.618018 0.018800 O\n0.297654 0.816454 0.915673 O\n0.018800 0.702345 0.118019 O\n0.915673 0.797654 0.316454 O\n0.584326 0.400781 0.381981 O\n0.915673 0.618018 0.599218 O\n0.316454 0.415673 0.297654 O\n0.118019 0.518800 0.202345 O\n0.183545 0.981199 0.599218 O\n0.381981 0.084327 0.900781 O\n0.099219 0.118019 0.415673 O\n0.400781 0.316454 0.518800 O\n0.797654 0.381981 0.981199 O\n0.702345 0.183545 0.084327 O\n0.981199 0.297654 0.881981 O\n0.084327 0.202345 0.683545 O\n0.415673 0.599218 0.618018 O\n0.518800 0.900781 0.816454 O\n0.683545 0.584326 0.702345 O\n0.816454 0.018800 0.400781 O\n0.018800 0.816454 0.900781 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
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"Ga",
"Ge",
"O"
],
"chemical_system": "Ca-Ga-Ge-O",
"density": 4.705578442469818,
"density_atomic": 0.08464145895107504,
"volume": 945.1632922140683,
"volume_molar": 7.114882983622665,
"formula_full": "Ca12 Ga8 Ge12 O48",
"formula_reduced": "Ca3Ga2(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"energy_above_hull": 1.721009788,
"spacegroup": 230
},
{
"id": "jvasp-9319",
"created_at": "2022-09-04T14:36:37.290802Z",
"updated_at": "2022-09-04T14:36:37.290821Z",
"structure_string": "Y1 Mn1 W2 O8\n1.0\n5.095700 -0.006275 -0.073786\n-0.014134 5.903192 -0.005459\n-2.172107 -2.042804 5.165404\nY Mn W O\n1 1 2 8\ndirect\n0.525629 0.276493 0.901773 Y\n0.032314 0.749534 0.883861 Mn\n0.279267 0.602670 0.413200 W\n0.771931 0.955538 0.387848 W\n0.297023 0.325972 0.168115 O\n0.259483 0.508970 0.674264 O\n0.373291 0.805144 0.205374 O\n0.173338 0.950154 0.610716 O\n0.787565 0.057764 0.136099 O\n0.746006 0.231480 0.631681 O\n0.677705 0.749091 0.601005 O\n0.876349 0.608700 0.189955 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"Mn",
"W",
"O"
],
"chemical_system": "Mn-O-W-Y",
"density": 6.8790329894178415,
"density_atomic": 0.07773310656678474,
"volume": 154.37437830546688,
"volume_molar": 7.7472019657750995,
"formula_full": "Y1 Mn1 W2 O8",
"formula_reduced": "YMn(WO4)2",
"formula_anonymous": "ABC2D8",
"energy_above_hull": 4.088446724281609,
"spacegroup": 1
}
]
}