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"structure_string": "Mn8 O2 F12\n1.0\n7.193126 0.000000 -0.000000\n-0.000000 7.193126 0.000000\n0.000000 -0.000000 5.190811\nMn O F\n8 2 12\ndirect\n0.500000 0.750246 0.805161 Mn\n0.250246 0.000000 0.305161 Mn\n0.749755 0.000000 0.305161 Mn\n0.500000 0.249755 0.805161 Mn\n0.000000 0.250246 0.694839 Mn\n0.750246 0.500000 0.194839 Mn\n0.249755 0.500000 0.194839 Mn\n0.000000 0.749755 0.694839 Mn\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.912223 F\n0.000000 0.500000 0.412223 F\n0.708813 0.291187 0.500000 F\n0.291187 0.291187 0.500000 F\n0.208813 0.208813 0.000000 F\n0.208813 0.791188 0.000000 F\n0.500000 0.000000 0.587776 F\n0.500000 0.000000 0.087776 F\n0.791188 0.791188 0.000000 F\n0.291187 0.708813 0.500000 F\n0.791188 0.208813 0.000000 F\n0.708813 0.708813 0.500000 F\n",
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"structure_string": "Sm6 Nb2 O14\n1.0\n5.383605 3.849147 0.000000\n-5.383605 3.849147 0.000000\n0.000000 0.000000 7.631358\nSm Nb O\n6 2 14\ndirect\n0.001237 0.462706 0.489994 Sm\n0.537295 0.998764 0.510006 Sm\n0.466746 0.466746 0.750000 Sm\n0.533255 0.533255 0.250000 Sm\n0.998764 0.537295 0.989994 Sm\n0.462706 0.001237 0.010006 Sm\n0.001857 0.001857 0.250000 Nb\n0.998144 0.998144 0.750000 Nb\n0.304632 0.050871 0.294282 O\n0.949130 0.695369 0.705718 O\n0.629450 0.370551 0.000000 O\n0.917955 0.673422 0.272364 O\n0.326579 0.082046 0.727636 O\n0.082046 0.326579 0.772364 O\n0.050871 0.304632 0.205718 O\n0.370551 0.629450 0.500000 O\n0.695369 0.949130 0.794282 O\n0.637511 0.362490 0.500000 O\n0.362490 0.637511 0.000000 O\n0.066671 0.933330 0.000000 O\n0.673422 0.917955 0.227636 O\n0.933330 0.066671 0.500000 O\n",
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{
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"updated_at": "2022-09-04T14:37:04.259542Z",
"structure_string": "Bi4 Pt4 O14\n1.0\n6.433538 0.000000 3.714405\n2.144512 6.065597 3.714405\n-0.000000 -0.000000 7.428810\nBi Pt O\n4 4 14\ndirect\n0.500000 0.500000 0.499999 Bi\n-0.000000 0.500000 0.500000 Bi\n0.500000 -0.000000 0.500000 Bi\n0.500000 0.500000 -0.000001 Bi\n0.000000 0.000000 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n0.500000 -0.000000 -0.000000 Pt\n-0.000000 0.500000 -0.000000 Pt\n0.082316 0.667684 0.082315 O\n0.667684 0.082316 0.667684 O\n0.667684 0.082316 0.082315 O\n0.625000 0.625000 0.624999 O\n0.917684 0.332316 0.332315 O\n0.332315 0.917685 0.332315 O\n0.332316 0.332316 0.917684 O\n0.917684 0.917685 0.332315 O\n0.917684 0.332316 0.917683 O\n0.082316 0.667684 0.667684 O\n0.332315 0.917685 0.917683 O\n0.375000 0.375000 0.374999 O\n0.667684 0.667684 0.082315 O\n0.082316 0.082316 0.667684 O\n",
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{
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"created_at": "2022-09-04T14:36:53.079426Z",
"updated_at": "2022-09-04T14:36:53.079438Z",
"structure_string": "Li12 Co2 O8\n1.0\n6.506969 0.000000 0.000000\n0.000000 6.506969 -0.000000\n0.000000 0.000000 4.625776\nLi Co O\n12 2 8\ndirect\n0.717705 0.282295 0.500000 Li\n0.000000 0.500000 0.953840 Li\n0.500000 0.000000 0.546161 Li\n0.500000 0.000000 0.046161 Li\n0.217705 0.782295 0.000000 Li\n0.282295 0.282295 0.500000 Li\n0.000000 0.500000 0.453840 Li\n0.782295 0.217705 0.000000 Li\n0.282295 0.717705 0.500000 Li\n0.217705 0.217705 0.000000 Li\n0.782295 0.782295 0.000000 Li\n0.717705 0.717705 0.500000 Li\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.235520 0.500000 0.215349 O\n0.000000 0.735520 0.715349 O\n0.000000 0.264480 0.715349 O\n0.264480 0.000000 0.284652 O\n0.500000 0.235520 0.784652 O\n0.500000 0.764480 0.784652 O\n0.764480 0.500000 0.215349 O\n0.735520 0.000000 0.284652 O\n",
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{
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"structure_string": "Rb12 Br8 O2\n1.0\n9.264329 0.045283 0.218368\n0.214346 9.261959 0.218368\n0.046117 0.045283 9.266787\nRb Br O\n12 8 2\ndirect\n0.220468 0.560708 0.429726 Rb\n0.720468 0.929726 0.060708 Rb\n0.060708 0.720467 0.929726 Rb\n0.439293 0.570274 0.779533 Rb\n0.570275 0.779533 0.439293 Rb\n0.779533 0.439292 0.570275 Rb\n0.929726 0.060707 0.720468 Rb\n0.070275 0.939292 0.279533 Rb\n0.939293 0.279533 0.070274 Rb\n0.560708 0.429726 0.220467 Rb\n0.429726 0.220467 0.560708 Rb\n0.279533 0.070274 0.939293 Rb\n0.878571 0.621429 0.250000 Br\n0.250001 0.878570 0.621430 Br\n0.621430 0.250000 0.878571 Br\n0.121430 0.378570 0.750000 Br\n0.750000 0.121429 0.378571 Br\n0.378571 0.750000 0.121430 Br\n0.250000 0.250000 0.250000 Br\n0.750001 0.750000 0.750001 Br\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:37:05.429077Z",
"updated_at": "2022-09-04T14:37:05.429105Z",
"structure_string": "Pr4 Sn4 O14\n1.0\n6.578420 -0.000000 3.798053\n2.192807 6.202194 3.798053\n-0.000000 -0.000000 7.596105\nPr Sn O\n4 4 14\ndirect\n0.500000 0.500000 0.499999 Pr\n0.000000 0.500000 0.499999 Pr\n0.500000 0.000000 0.500000 Pr\n0.500000 0.500000 -0.000000 Pr\n0.000000 0.000000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.500000 0.000000 -0.000000 Sn\n0.000000 0.500000 -0.000000 Sn\n0.083055 0.666945 0.083054 O\n0.666946 0.083054 0.666945 O\n0.666946 0.083054 0.083054 O\n0.625000 0.625000 0.624999 O\n0.916946 0.333054 0.333053 O\n0.333055 0.916945 0.333053 O\n0.333054 0.333054 0.916945 O\n0.916946 0.916945 0.333053 O\n0.916946 0.333054 0.916945 O\n0.083055 0.666945 0.666945 O\n0.333055 0.916945 0.916945 O\n0.375000 0.375000 0.374999 O\n0.666946 0.666945 0.083054 O\n0.083054 0.083054 0.666945 O\n",
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"updated_at": "2022-09-04T14:37:05.436081Z",
"structure_string": "Ca6 Mn2 Co2 O12\n1.0\n6.332969 0.012767 -0.216970\n-0.224967 6.328985 -0.216970\n0.012296 0.012767 6.336673\nCa Mn Co O\n6 2 2 12\ndirect\n0.386863 0.113138 0.750000 Ca\n0.613138 0.886862 0.250000 Ca\n0.113138 0.750000 0.386862 Ca\n0.750000 0.386862 0.113138 Ca\n0.886863 0.250001 0.613138 Ca\n0.250000 0.613138 0.886862 Ca\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.750000 Co\n0.954823 0.084848 0.286544 O\n0.213457 0.415153 0.545177 O\n0.545178 0.213457 0.415153 O\n0.286543 0.954822 0.084847 O\n0.786544 0.584847 0.454822 O\n0.454822 0.786544 0.584847 O\n0.915153 0.713456 0.045178 O\n0.584848 0.454823 0.786543 O\n0.084848 0.286544 0.954822 O\n0.415153 0.545178 0.213456 O\n0.713457 0.045178 0.915152 O\n0.045178 0.915153 0.713456 O\n",
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"created_at": "2022-09-04T14:36:49.547598Z",
"updated_at": "2022-09-04T14:36:49.547618Z",
"structure_string": "Y4 Ru4 O14\n1.0\n6.230608 -0.000000 3.597243\n2.076870 5.874274 3.597243\n0.000000 0.000000 7.194487\nY Ru O\n4 4 14\ndirect\n0.500000 -0.000000 0.500000 Y\n0.000000 0.500000 0.500000 Y\n0.500000 0.500000 -0.000000 Y\n0.500000 0.500000 0.500000 Y\n0.000000 0.500000 -0.000000 Ru\n-0.000000 -0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.500000 0.000000 -0.000000 Ru\n0.084500 0.665499 0.084500 O\n0.665500 0.084500 0.665500 O\n0.665500 0.084500 0.084500 O\n0.625000 0.625000 0.625000 O\n0.915500 0.334500 0.334500 O\n0.334501 0.915499 0.334500 O\n0.334500 0.334500 0.915500 O\n0.915500 0.915499 0.334500 O\n0.915500 0.334500 0.915500 O\n0.084500 0.665499 0.665500 O\n0.334501 0.915499 0.915500 O\n0.375000 0.375000 0.375000 O\n0.665500 0.665499 0.084500 O\n0.084500 0.084500 0.665500 O\n",
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"structure_string": "Sr6 Zn2 Ir2 O12\n1.0\n6.730047 0.035891 -0.193457\n-0.200125 6.727167 -0.193457\n0.034654 0.035891 6.732738\nSr Zn Ir O\n6 2 2 12\ndirect\n0.613751 0.886249 0.249999 Sr\n0.249999 0.613752 0.886248 Sr\n0.886248 0.250000 0.613751 Sr\n0.386248 0.113752 0.750000 Sr\n0.750000 0.386248 0.113751 Sr\n0.113751 0.750000 0.386248 Sr\n0.749999 0.750000 0.749999 Zn\n0.250000 0.250000 0.250000 Zn\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.093921 0.286199 0.959533 O\n0.786199 0.593921 0.459532 O\n0.540467 0.213801 0.406078 O\n0.406078 0.540467 0.213800 O\n0.213800 0.406079 0.540467 O\n0.713801 0.040467 0.906079 O\n0.906079 0.713801 0.040466 O\n0.040466 0.906079 0.713801 O\n0.459532 0.786199 0.593921 O\n0.593921 0.459533 0.786199 O\n0.959533 0.093921 0.286199 O\n0.286199 0.959533 0.093921 O\n",
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"created_at": "2022-09-04T14:36:59.988701Z",
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"structure_string": "Li4 Ti2 Co4 O12\n1.0\n4.934235 0.012740 0.000000\n2.465618 4.285066 0.000000\n0.000000 0.000000 9.904242\nLi Ti Co O\n4 2 4 12\ndirect\n0.500000 0.164922 0.750000 Li\n0.500000 0.335079 0.250000 Li\n0.500000 0.664922 0.750000 Li\n0.500000 0.835079 0.250000 Li\n0.000000 0.000000 0.000000 Ti\n-0.000000 0.500001 0.500000 Ti\n0.329164 0.335418 0.000000 Co\n0.329164 0.835419 0.500000 Co\n0.670837 0.164582 0.500000 Co\n0.670836 0.664583 0.000000 Co\n0.654847 0.342586 0.893158 O\n0.654847 0.002566 0.106842 O\n0.345153 0.657415 0.106842 O\n0.345153 0.497434 0.606841 O\n0.345154 0.157414 0.393158 O\n-0.000000 0.159823 0.603499 O\n0.345153 0.997435 0.893158 O\n-0.000000 0.659823 0.896501 O\n-0.000000 0.340178 0.103499 O\n0.654847 0.502567 0.393158 O\n-0.000000 0.840178 0.396501 O\n0.654847 0.842587 0.606841 O\n",
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"created_at": "2022-09-04T14:36:53.274856Z",
"updated_at": "2022-09-04T14:36:53.274885Z",
"structure_string": "H14 Br2 O6\n1.0\n6.246246 0.000000 -0.111750\n-0.099008 3.084081 5.642435\n-0.099008 -3.084081 5.642435\nH Br O\n14 2 6\ndirect\n0.454727 0.025551 0.810390 H\n0.253797 0.293745 0.037570 H\n0.367280 0.510009 0.065967 H\n0.796204 0.185318 0.344101 H\n0.744377 0.049674 0.189855 H\n0.296203 0.844102 0.685318 H\n0.035600 0.744958 0.678421 H\n0.535601 0.178421 0.244958 H\n0.753797 0.537570 0.793746 H\n0.867281 0.565967 0.010010 H\n0.104363 0.311710 0.325126 H\n0.954727 0.310390 0.525551 H\n0.604363 0.825126 0.811710 H\n0.244375 0.689856 0.549675 H\n0.498451 0.453131 0.576672 Br\n-0.001549 0.076672 0.953131 Br\n0.676717 0.080340 0.312653 O\n0.455882 0.855933 0.841216 O\n0.955883 0.341215 0.355932 O\n0.829766 0.652939 0.831767 O\n0.176716 0.812653 0.580340 O\n0.329766 0.331766 0.152938 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"H",
"Br",
"O"
],
"chemical_system": "Br-H-O",
"density": 2.0623955241834047,
"density_atomic": 0.10123195394211731,
"volume": 217.32268461971228,
"volume_molar": 5.948853623277248,
"formula_full": "H14 Br2 O6",
"formula_reduced": "H7BrO3",
"formula_anonymous": "AB3C7",
"energy_above_hull": 2.687644964090909,
"spacegroup": 9
}
]
}