# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7906cc1e-aec6-4de1-923b-a1b92ae5c3d4/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for KNa9In2O8 / Pnma (62) / materials id 553903](https://mdr.nims.go.jp/datasets/92c5d83c-f189-4509-b7e7-3161de9d8de7) ## Fulltext phonopy: version: 2.17.1 frequency\_unit\_conversion\_factor: 15.633302 symmetry\_tolerance: 1.00000e-05 configuration: save\_params: ".true." physical\_unit: atomic\_mass: "AMU" length: "angstrom" force\_constants: "eV/angstrom^2" space\_group: type: "Pnma" number: 62 Hall\_symbol: "-P 2ac 2n" supercell\_matrix: - \[ 1, 0, 0 \] - \[ 0, 1, 0 \] - \[ 0, 0, 1 \] primitive\_cell: lattice: - \[ 18.001101349999999, 0.000000000000000, 0.000000000000000 \] # a - \[ 0.000000000000000, 7.257278200000000, 0.000000000000000 \] # b - \[ 0.000000000000000, 0.000000000000000, 9.114591460000000 \] # c points: - symbol: K # 1 coordinates: \[ 0.032523940000000, 0.750000000000000, 0.860158900000000 \] mass: 39.098300 - symbol: K # 2 coordinates: \[ 0.467476060000000, 0.250000000000000, 0.360158900000000 \] mass: 39.098300 - symbol: K # 3 coordinates: \[ 0.967476060000000, 0.250000000000000, 0.139841100000000 \] mass: 39.098300 - symbol: K # 4 coordinates: \[ 0.532523940000000, 0.750000000000000, 0.639841100000000 \] mass: 39.098300 - symbol: Na # 5 coordinates: \[ 0.614084240000000, 0.250000000000000, 0.152343700000000 \] mass: 22.989769 - symbol: Na # 6 coordinates: \[ 0.802880240000000, 0.750000000000000, 0.180264670000000 \] mass: 22.989769 - symbol: Na # 7 coordinates: \[ 0.885915760000000, 0.750000000000000, 0.652343700000000 \] mass: 22.989769 - symbol: Na # 8 coordinates: \[ 0.645906920000000, 0.750000000000000, 0.174522400000000 \] mass: 22.989769 - symbol: Na # 9 coordinates: \[ 0.114084240000000, 0.250000000000000, 0.347656300000000 \] mass: 22.989769 - symbol: Na # 10 coordinates: \[ 0.880515220000000, 0.994981890000000, 0.899606830000000 \] mass: 22.989769 - symbol: Na # 11 coordinates: \[ 0.385915760000000, 0.750000000000000, 0.847656300000000 \] mass: 22.989769 - symbol: Na # 12 coordinates: \[ 0.302880240000000, 0.750000000000000, 0.319735330000000 \] mass: 22.989769 - symbol: Na # 13 coordinates: \[ 0.854093080000000, 0.250000000000000, 0.674522400000000 \] mass: 22.989769 - symbol: Na # 14 coordinates: \[ 0.619484780000000, 0.494981890000000, 0.399606830000000 \] mass: 22.989769 - symbol: Na # 15 coordinates: \[ 0.429564700000000, 0.037011970000000, 0.045999690000000 \] mass: 22.989769 - symbol: Na # 16 coordinates: \[ 0.145906920000000, 0.750000000000000, 0.325477600000000 \] mass: 22.989769 - symbol: Na # 17 coordinates: \[ 0.880515220000000, 0.505018110000000, 0.899606830000000 \] mass: 22.989769 - symbol: Na # 18 coordinates: \[ 0.119484780000000, 0.494981890000000, 0.100393170000000 \] mass: 22.989769 - symbol: Na # 19 coordinates: \[ 0.725140630000000, 0.458693070000000, 0.951466140000000 \] mass: 22.989769 - symbol: Na # 20 coordinates: \[ 0.354093080000000, 0.250000000000000, 0.825477600000000 \] mass: 22.989769 - symbol: Na # 21 coordinates: \[ 0.274859370000000, 0.541306930000000, 0.048533860000000 \] mass: 22.989769 - symbol: Na # 22 coordinates: \[ 0.070435300000000, 0.962988030000000, 0.545999690000000 \] mass: 22.989769 - symbol: Na # 23 coordinates: \[ 0.274859370000000, 0.958693070000000, 0.048533860000000 \] mass: 22.989769 - symbol: Na # 24 coordinates: \[ 0.570435300000000, 0.537011970000000, 0.954000310000000 \] mass: 22.989769 - symbol: Na # 25 coordinates: \[ 0.774859370000000, 0.541306930000000, 0.451466140000000 \] mass: 22.989769 - symbol: Na # 26 coordinates: \[ 0.929564700000000, 0.037011970000000, 0.454000310000000 \] mass: 22.989769 - symbol: Na # 27 coordinates: \[ 0.429564700000000, 0.462988030000000, 0.045999690000000 \] mass: 22.989769 - symbol: Na # 28 coordinates: \[ 0.697119760000000, 0.250000000000000, 0.680264670000000 \] mass: 22.989769 - symbol: Na # 29 coordinates: \[ 0.570435300000000, 0.962988030000000, 0.954000310000000 \] mass: 22.989769 - symbol: Na # 30 coordinates: \[ 0.725140630000000, 0.041306930000000, 0.951466140000000 \] mass: 22.989769 - symbol: Na # 31 coordinates: \[ 0.380515220000000, 0.994981890000000, 0.600393170000000 \] mass: 22.989769 - symbol: Na # 32 coordinates: \[ 0.380515220000000, 0.505018110000000, 0.600393170000000 \] mass: 22.989769 - symbol: Na # 33 coordinates: \[ 0.929564700000000, 0.462988030000000, 0.454000310000000 \] mass: 22.989769 - symbol: Na # 34 coordinates: \[ 0.070435300000000, 0.537011970000000, 0.545999690000000 \] mass: 22.989769 - symbol: Na # 35 coordinates: \[ 0.197119760000000, 0.250000000000000, 0.819735330000000 \] mass: 22.989769 - symbol: Na # 36 coordinates: \[ 0.225140630000000, 0.458693070000000, 0.548533860000000 \] mass: 22.989769 - symbol: Na # 37 coordinates: \[ 0.619484780000000, 0.005018110000000, 0.399606830000000 \] mass: 22.989769 - symbol: Na # 38 coordinates: \[ 0.225140630000000, 0.041306930000000, 0.548533860000000 \] mass: 22.989769 - symbol: Na # 39 coordinates: \[ 0.119484780000000, 0.005018110000000, 0.100393170000000 \] mass: 22.989769 - symbol: Na # 40 coordinates: \[ 0.774859370000000, 0.958693070000000, 0.451466140000000 \] mass: 22.989769 - symbol: In # 41 coordinates: \[ 0.215557180000000, 0.750000000000000, 0.784240480000000 \] mass: 114.818000 - symbol: In # 42 coordinates: \[ 0.784442820000000, 0.250000000000000, 0.215759520000000 \] mass: 114.818000 - symbol: In # 43 coordinates: \[ 0.467546930000000, 0.750000000000000, 0.257628800000000 \] mass: 114.818000 - symbol: In # 44 coordinates: \[ 0.715557180000000, 0.750000000000000, 0.715759520000000 \] mass: 114.818000 - symbol: In # 45 coordinates: \[ 0.032453070000000, 0.250000000000000, 0.757628800000000 \] mass: 114.818000 - symbol: In # 46 coordinates: \[ 0.967546930000000, 0.750000000000000, 0.242371200000000 \] mass: 114.818000 - symbol: In # 47 coordinates: \[ 0.284442820000000, 0.250000000000000, 0.284240480000000 \] mass: 114.818000 - symbol: In # 48 coordinates: \[ 0.532453070000000, 0.250000000000000, 0.742371200000000 \] mass: 114.818000 - symbol: O # 49 coordinates: \[ 0.283198760000000, 0.516111010000000, 0.783543890000000 \] mass: 15.999400 - symbol: O # 50 coordinates: \[ 0.842196270000000, 0.250000000000000, 0.412110990000000 \] mass: 15.999400 - symbol: O # 51 coordinates: \[ 0.716801240000000, 0.016111010000000, 0.216456110000000 \] mass: 15.999400 - symbol: O # 52 coordinates: \[ 0.667949590000000, 0.750000000000000, 0.509169300000000 \] mass: 15.999400 - symbol: O # 53 coordinates: \[ 0.167949590000000, 0.750000000000000, 0.990830700000000 \] mass: 15.999400 - symbol: O # 54 coordinates: \[ 0.966815460000000, 0.022717490000000, 0.700580080000000 \] mass: 15.999400 - symbol: O # 55 coordinates: \[ 0.622061420000000, 0.250000000000000, 0.895918600000000 \] mass: 15.999400 - symbol: O # 56 coordinates: \[ 0.966815460000000, 0.477282510000000, 0.700580080000000 \] mass: 15.999400 - symbol: O # 57 coordinates: \[ 0.716801240000000, 0.483888990000000, 0.216456110000000 \] mass: 15.999400 - symbol: O # 58 coordinates: \[ 0.914644460000000, 0.750000000000000, 0.041736070000000 \] mass: 15.999400 - symbol: O # 59 coordinates: \[ 0.783198760000000, 0.983888990000000, 0.716456110000000 \] mass: 15.999400 - symbol: O # 60 coordinates: \[ 0.466815460000000, 0.022717490000000, 0.799419920000000 \] mass: 15.999400 - symbol: O # 61 coordinates: \[ 0.332050410000000, 0.250000000000000, 0.490830700000000 \] mass: 15.999400 - symbol: O # 62 coordinates: \[ 0.533184540000000, 0.522717490000000, 0.200580080000000 \] mass: 15.999400 - symbol: O # 63 coordinates: \[ 0.832050410000000, 0.250000000000000, 0.009169300000000 \] mass: 15.999400 - symbol: O # 64 coordinates: \[ 0.157803730000000, 0.750000000000000, 0.587889010000000 \] mass: 15.999400 - symbol: O # 65 coordinates: \[ 0.216801240000000, 0.483888990000000, 0.283543890000000 \] mass: 15.999400 - symbol: O # 66 coordinates: \[ 0.877938580000000, 0.750000000000000, 0.395918600000000 \] mass: 15.999400 - symbol: O # 67 coordinates: \[ 0.033184540000000, 0.522717490000000, 0.299419920000000 \] mass: 15.999400 - symbol: O # 68 coordinates: \[ 0.533184540000000, 0.977282510000000, 0.200580080000000 \] mass: 15.999400 - symbol: O # 69 coordinates: \[ 0.085355540000000, 0.250000000000000, 0.958263930000000 \] mass: 15.999400 - symbol: O # 70 coordinates: \[ 0.377938580000000, 0.750000000000000, 0.104081400000000 \] mass: 15.999400 - symbol: O # 71 coordinates: \[ 0.342196270000000, 0.250000000000000, 0.087889010000000 \] mass: 15.999400 - symbol: O # 72 coordinates: \[ 0.657803730000000, 0.750000000000000, 0.912110990000000 \] mass: 15.999400 - symbol: O # 73 coordinates: \[ 0.283198760000000, 0.983888990000000, 0.783543890000000 \] mass: 15.999400 - symbol: O # 74 coordinates: \[ 0.414644460000000, 0.750000000000000, 0.458263930000000 \] mass: 15.999400 - symbol: O # 75 coordinates: \[ 0.122061420000000, 0.250000000000000, 0.604081400000000 \] mass: 15.999400 - symbol: O # 76 coordinates: \[ 0.585355540000000, 0.250000000000000, 0.541736070000000 \] mass: 15.999400 - symbol: O # 77 coordinates: \[ 0.216801240000000, 0.016111010000000, 0.283543890000000 \] mass: 15.999400 - symbol: O # 78 coordinates: \[ 0.033184540000000, 0.977282510000000, 0.299419920000000 \] mass: 15.999400 - symbol: O # 79 coordinates: \[ 0.466815460000000, 0.477282510000000, 0.799419920000000 \] mass: 15.999400 - symbol: O # 80 coordinates: \[ 0.783198760000000, 0.516111010000000, 0.716456110000000 \] mass: 15.999400 reciprocal\_lattice: # without 2pi - \[ 0.055552156535133, 0.000000000000000, 0.000000000000000 \] # a\* - \[ 0.000000000000000, 0.137792705810837, 0.000000000000000 \] # b\* - \[ 0.000000000000000, 0.000000000000000, 0.109714187891862 \] # c\* unit\_cell: lattice: - \[ 18.001101349999999, 0.000000000000000, 0.000000000000000 \] # a - \[ 0.000000000000000, 7.257278200000000, 0.000000000000000 \] # b - \[ 0.000000000000000, 0.000000000000000, 9.114591460000000 \] # c points: - symbol: K # 1 coordinates: \[ 0.032523940000000, 0.750000000000000, 0.860158900000000 \] mass: 39.098300 reduced\_to: 1 - symbol: K # 2 coordinates: \[ 0.467476060000000, 0.250000000000000, 0.360158900000000 \] mass: 39.098300 reduced\_to: 2 - symbol: K # 3 coordinates: \[ 0.967476060000000, 0.250000000000000, 0.139841100000000 \] mass: 39.098300 reduced\_to: 3 - symbol: K # 4 coordinates: \[ 0.532523940000000, 0.750000000000000, 0.639841100000000 \] mass: 39.098300 reduced\_to: 4 - symbol: Na # 5 coordinates: \[ 0.614084240000000, 0.250000000000000, 0.152343700000000 \] mass: 22.989769 reduced\_to: 5 - symbol: Na # 6 coordinates: \[ 0.802880240000000, 0.750000000000000, 0.180264670000000 \] mass: 22.989769 reduced\_to: 6 - symbol: Na # 7 coordinates: \[ 0.885915760000000, 0.750000000000000, 0.652343700000000 \] mass: 22.989769 reduced\_to: 7 - symbol: Na # 8 coordinates: \[ 0.645906920000000, 0.750000000000000, 0.174522400000000 \] mass: 22.989769 reduced\_to: 8 - symbol: Na # 9 coordinates: \[ 0.114084240000000, 0.250000000000000, 0.347656300000000 \] mass: 22.989769 reduced\_to: 9 - symbol: Na # 10 coordinates: \[ 0.880515220000000, 0.994981890000000, 0.899606830000000 \] mass: 22.989769 reduced\_to: 10 - symbol: Na # 11 coordinates: \[ 0.385915760000000, 0.750000000000000, 0.847656300000000 \] mass: 22.989769 reduced\_to: 11 - symbol: Na # 12 coordinates: \[ 0.302880240000000, 0.750000000000000, 0.319735330000000 \] mass: 22.989769 reduced\_to: 12 - symbol: Na # 13 coordinates: \[ 0.854093080000000, 0.250000000000000, 0.674522400000000 \] mass: 22.989769 reduced\_to: 13 - symbol: Na # 14 coordinates: \[ 0.619484780000000, 0.494981890000000, 0.399606830000000 \] mass: 22.989769 reduced\_to: 14 - symbol: Na # 15 coordinates: \[ 0.429564700000000, 0.037011970000000, 0.045999690000000 \] mass: 22.989769 reduced\_to: 15 - symbol: Na # 16 coordinates: \[ 0.145906920000000, 0.750000000000000, 0.325477600000000 \] mass: 22.989769 reduced\_to: 16 - symbol: Na # 17 coordinates: \[ 0.880515220000000, 0.505018110000000, 0.899606830000000 \] mass: 22.989769 reduced\_to: 17 - symbol: Na # 18 coordinates: \[ 0.119484780000000, 0.494981890000000, 0.100393170000000 \] mass: 22.989769 reduced\_to: 18 - symbol: Na # 19 coordinates: \[ 0.725140630000000, 0.458693070000000, 0.951466140000000 \] mass: 22.989769 reduced\_to: 19 - symbol: Na # 20 coordinates: \[ 0.354093080000000, 0.250000000000000, 0.825477600000000 \] mass: 22.989769 reduced\_to: 20 - symbol: Na # 21 coordinates: \[ 0.274859370000000, 0.541306930000000, 0.048533860000000 \] mass: 22.989769 reduced\_to: 21 - symbol: Na # 22 coordinates: \[ 0.070435300000000, 0.962988030000000, 0.545999690000000 \] mass: 22.989769 reduced\_to: 22 - symbol: Na # 23 coordinates: \[ 0.274859370000000, 0.958693070000000, 0.048533860000000 \] mass: 22.989769 reduced\_to: 23 - symbol: Na # 24 coordinates: \[ 0.570435300000000, 0.537011970000000, 0.954000310000000 \] mass: 22.989769 reduced\_to: 24 - symbol: Na # 25 coordinates: \[ 0.774859370000000, 0.541306930000000, 0.451466140000000 \] mass: 22.989769 reduced\_to: 25 - symbol: Na # 26 coordinates: \[ 0.929564700000000, 0.037011970000000, 0.454000310000000 \] mass: 22.989769 reduced\_to: 26 - symbol: Na # 27 coordinates: \[ 0.429564700000000, 0.462988030000000, 0.045999690000000 \] mass: 22.989769 reduced\_to: 27 - symbol: Na # 28 coordinates: \[ 0.697119760000000, 0.250000000000000, 0.680264670000000 \] mass: 22.989769 reduced\_to: 28 - symbol: Na # 29 coordinates: \[ 0.570435300000000, 0.962988030000000, 0.954000310000000 \] mass: 22.989769 reduced\_to: 29 - symbol: Na # 30 coordinates: \[ 0.725140630000000, 0.041306930000000, 0.951466140000000 \] mass: 22.989769 reduced\_to: 30 - symbol: Na # 31 coordinates: \[ 0.380515220000000, 0.994981890000000, 0.600393170000000 \] mass: 22.989769 reduced\_to: 31 - symbol: Na # 32 coordinates: \[ 0.380515220000000, 0.505018110000000, 0.600393170000000 \] mass: 22.989769 reduced\_to: 32 - symbol: Na # 33 coordinates: \[ 0.929564700000000, 0.462988030000000, 0.454000310000000 \] mass: 22.989769 reduced\_to: 33 - symbol: Na # 34 coordinates: \[ 0.070435300000000, 0.537011970000000, 0.545999690000000 \] mass: 22.989769 reduced\_to: 34 - symbol: Na # 35 coordinates: \[ 0.197119760000000, 0.250000000000000, 0.819735330000000 \] mass: 22.989769 reduced\_to: 35 - symbol: Na # 36 coordinates: \[ 0.225140630000000, 0.458693070000000, 0.548533860000000 \] mass: 22.989769 reduced\_to: 36 - symbol: Na # 37 coordinates: \[ 0.619484780000000, 0.005018110000000, 0.399606830000000 \] mass: 22.989769 reduced\_to: 37 - symbol: Na # 38 coordinates: \[ 0.225140630000000, 0.041306930000000, 0.548533860000000 \] mass: 22.989769 reduced\_to: 38 - symbol: Na # 39 coordinates: \[ 0.119484780000000, 0.005018110000000, 0.100393170000000 \] mass: 22.989769 reduced\_to: 39 - symbol: Na # 40 coordinates: \[ 0.774859370000000, 0.958693070000000, 0.451466140000000 \] mass: 22.989769 reduced\_to: 40 - symbol: In # 41 coordinates: \[ 0.215557180000000, 0.750000000000000, 0.784240480000000 \] mass: 114.818000 reduced\_to: 41 - symbol: In # 42 coordinates: \[ 0.784442820000000, 0.250000000000000, 0.215759520000000 \] mass: 114.818000 reduced\_to: 42 - symbol: In # 43 coordinates: \[ 0.467546930000000, 0.750000000000000, 0.257628800000000 \] mass: 114.818000 reduced\_to: 43 - symbol: In # 44 coordinates: \[ 0.715557180000000, 0.750000000000000, 0.715759520000000 \] mass: 114.818000 reduced\_to: 44 - symbol: In # 45 coordinates: \[ 0.032453070000000, 0.250000000000000, 0.757628800000000 \] mass: 114.818000 reduced\_to: 45 - symbol: In # 46 coordinates: \[ 0.967546930000000, 0.750000000000000, 0.242371200000000 \] mass: 114.818000 reduced\_to: 46 - symbol: In # 47 coordinates: \[ 0.284442820000000, 0.250000000000000, 0.284240480000000 \] mass: 114.818000 reduced\_to: 47 - symbol: In # 48 coordinates: \[ 0.532453070000000, 0.250000000000000, 0.742371200000000 \] mass: 114.818000 reduced\_to: 48 - symbol: O # 49 coordinates: \[ 0.283198760000000, 0.516111010000000, 0.783543890000000 \] mass: 15.999400 reduced\_to: 49 - symbol: O # 50 coordinates: \[ 0.842196270000000, 0.250000000000000, 0.412110990000000 \] mass: 15.999400 reduced\_to: 50 - symbol: O # 51 coordinates: \[ 0.716801240000000, 0.016111010000000, 0.216456110000000 \] mass: 15.999400 reduced\_to: 51 - symbol: O # 52 coordinates: \[ 0.667949590000000, 0.750000000000000, 0.509169300000000 \] mass: 15.999400 reduced\_to: 52 - symbol: O # 53 coordinates: \[ 0.167949590000000, 0.750000000000000, 0.990830700000000 \] mass: 15.999400 reduced\_to: 53 - symbol: O # 54 coordinates: \[ 0.966815460000000, 0.022717490000000, 0.700580080000000 \] mass: 15.999400 reduced\_to: 54 - symbol: O # 55 coordinates: \[ 0.622061420000000, 0.250000000000000, 0.895918600000000 \] mass: 15.999400 reduced\_to: 55 - symbol: O # 56 coordinates: \[ 0.966815460000000, 0.477282510000000, 0.700580080000000 \] mass: 15.999400 reduced\_to: 56 - symbol: O # 57 coordinates: \[ 0.716801240000000, 0.483888990000000, 0.216456110000000 \] mass: 15.999400 reduced\_to: 57 - symbol: O # 58 coordinates: \[ 0.914644460000000, 0.750000000000000, 0.041736070000000 \] mass: 15.999400 reduced\_to: 58 - symbol: O # 59 coordinates: \[ 0.783198760000000, 0.983888990000000, 0.716456110000000 \] mass: 15.999400 reduced\_to: 59 - symbol: O # 60 coordinates: \[ 0.466815460000000, 0.022717490000000, 0.799419920000000 \] mass: 15.999400 reduced\_to: 60 - symbol: O # 61 coordinates: \[ 0.332050410000000, 0.250000000000000, 0.490830700000000 \] mass: 15.999400 reduced\_to: 61 - symbol: O # 62 coordinates: \[ 0.533184540000000, 0.522717490000000, 0.200580080000000 \] mass: 15.999400 reduced\_to: 62 - symbol: O # 63 coordinates: \[ 0.832050410000000, 0.250000000000000, 0.009169300000000 \] mass: 15.999400 reduced\_to: 63 - symbol: O # 64 coordinates: \[ 0.157803730000000, 0.750000000000000, 0.587889010000000 \] mass: 15.999400 reduced\_to: 64 - symbol: O # 65 coordinates: \[ 0.216801240000000, 0.483888990000000, 0.283543890000000 \] mass: 15.999400 reduced\_to: 65 - symbol: O # 66 coordinates: \[ 0.877938580000000, 0.750000000000000, 0.395918600000000 \] mass: 15.999400 reduced\_to: 66 - symbol: O # 67 coordinates: \[ 0.033184540000000, 0.522717490000000, 0.299419920000000 \] mass: 15.999400 reduced\_to: 67 - symbol: O # 68 coordinates: \[ 0.533184540000000, 0.977282510000000, 0.200580080000000 \] mass: 15.999400 reduced\_to: 68 - symbol: O # 69 coordinates: \[ 0.085355540000000, 0.250000000000000, 0.958263930000000 \] mass: 15.999400 reduced\_to: 69 - symbol: O # 70 coordinates: \[ 0.377938580000000, 0.750000000000000, 0.104081400000000 \] mass: 15.999400 reduced\_to: 70 - symbol: O # 71 coordinates: \[ 0.342196270000000, 0.250000000000000, 0.087889010000000 \] mass: 15.999400 reduced\_to: 71 - symbol: O # 72 coordinates: \[ 0.657803730000000, 0.750000000000000, 0.912110990000000 \] mass: 15.999400 reduced\_to: 72 - symbol: O # 73 coordinates: \[ 0.283198760000000, 0.983888990000000, 0.783543890000000 \] mass: 15.999400 reduced\_to: 73 - symbol: O # 74 coordinates: \[ 0.414644460000000, 0.750000000000000, 0.458263930000000 \] mass: 15.999400 reduced\_to: 74 - symbol: O # 75 coordinates: \[ 0.122061420000000, 0.250000000000000, 0.604081400000000 \] mass: 15.999400 reduced\_to: 75 - symbol: O # 76 coordinates: \[ 0.585355540000000, 0.250000000000000, 0.541736070000000 \] mass: 15.999400 reduced\_to: 76 - symbol: O # 77 coordinates: \[ 0.216801240000000, 0.016111010000000, 0.283543890000000 \] mass: 15.999400 reduced\_to: 77 - symbol: O # 78 coordinates: \[ 0.033184540000000, 0.977282510000000, 0.299419920000000 \] mass: 15.999400 reduced\_to: 78 - symbol: O # 79 coordinates: \[ 0.466815460000000, 0.477282510000000, 0.799419920000000 \] mass: 15.999400 reduced\_to: 79 - symbol: O # 80 coordinates: \[ 0.783198760000000, 0.516111010000000, 0.716456110000000 \] mass: 15.999400 reduced\_to: 80 supercell: lattice: - 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