# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/728838da-c346-482e-b245-fa00d5235bd8/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 Cs3Ga2F9 / P6_3cm (185) / materials id 556103](https://mdr.nims.go.jp/datasets/675b6f26-327c-47f4-a693-16943dd9cbdd) ## 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: "P6_3cm" number: 185 Hall_symbol: "P 6c -2"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.836674770000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.418337390000000, 9.384835649999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.816020099999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.679825800000000, 0.000000000000000, 0.818222810000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.655502260000000, 0.000000000000000, 0.500742590000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.320174200000000, 0.318222810000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.320174200000000, 0.320174200000000, 0.818222810000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.000000000000000, 0.337600050000000, 0.647332800000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.320174200000000, 0.000000000000000, 0.318222810000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.344497740000000, 0.344497740000000, 0.500742590000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.655502260000000, 0.655502260000000, 0.000742590000000 ] mass: 132.905452 - symbol: Cs # 9 coordinates: [ 0.000000000000000, 0.655502260000000, 0.500742590000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.662399950000000, 0.662399950000000, 0.647332800000000 ] mass: 132.905452 - symbol: Cs # 11 coordinates: [ 0.337600050000000, 0.337600050000000, 0.147332800000000 ] mass: 132.905452 - symbol: Cs # 12 coordinates: [ 0.662399950000000, 0.000000000000000, 0.147332800000000 ] mass: 132.905452 - symbol: Cs # 13 coordinates: [ 0.679825800000000, 0.679825800000000, 0.318222810000000 ] mass: 132.905452 - symbol: Cs # 14 coordinates: [ 0.000000000000000, 0.679825800000000, 0.818222810000000 ] mass: 132.905452 - symbol: Cs # 15 coordinates: [ 0.000000000000000, 0.662399950000000, 0.147332800000000 ] mass: 132.905452 - symbol: Cs # 16 coordinates: [ 0.344497740000000, 0.000000000000000, 0.000742590000000 ] mass: 132.905452 - symbol: Cs # 17 coordinates: [ 0.337600050000000, 0.000000000000000, 0.647332800000000 ] mass: 132.905452 - symbol: Cs # 18 coordinates: [ 0.000000000000000, 0.344497740000000, 0.000742590000000 ] mass: 132.905452 - symbol: Ga # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.594876840000000 ] mass: 69.723000 - symbol: Ga # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.724481440000000 ] mass: 69.723000 - symbol: Ga # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.094876840000000 ] mass: 69.723000 - symbol: Ga # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.724481440000000 ] mass: 69.723000 - symbol: Ga # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.416735300000000 ] mass: 69.723000 - symbol: Ga # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.916735300000000 ] mass: 69.723000 - symbol: Ga # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.416735300000000 ] mass: 69.723000 - symbol: Ga # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.224481440000000 ] mass: 69.723000 - symbol: Ga # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.224481440000000 ] mass: 69.723000 - symbol: Ga # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.902577390000000 ] mass: 69.723000 - symbol: Ga # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.916735300000000 ] mass: 69.723000 - symbol: Ga # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.402577390000000 ] mass: 69.723000 - symbol: F # 31 coordinates: [ 0.183737790000000, 0.668571720000000, 0.666991810000000 ] mass: 18.998403 - symbol: F # 32 coordinates: [ 0.199028700000000, 0.535532470000000, 0.820276270000000 ] mass: 18.998403 - symbol: F # 33 coordinates: [ 0.513723380000000, 0.184481370000000, 0.473704590000000 ] mass: 18.998403 - symbol: F # 34 coordinates: [ 0.184481370000000, 0.513723380000000, 0.473704590000000 ] mass: 18.998403 - symbol: F # 35 coordinates: [ 0.848620910000000, 0.000000000000000, 0.650681260000000 ] mass: 18.998403 - symbol: F # 36 coordinates: [ 0.800971300000000, 0.464467530000000, 0.320276270000000 ] mass: 18.998403 - symbol: F # 37 coordinates: [ 0.151401350000000, 0.000000000000000, 0.846603050000000 ] mass: 18.998403 - symbol: F # 38 coordinates: [ 0.800971300000000, 0.336503760000000, 0.820276270000000 ] mass: 18.998403 - symbol: F # 39 coordinates: [ 0.484833930000000, 0.816262210000000, 0.666991810000000 ] mass: 18.998403 - symbol: F # 40 coordinates: [ 0.000000000000000, 0.151379090000000, 0.150681260000000 ] mass: 18.998403 - symbol: F # 41 coordinates: [ 0.816262210000000, 0.484833930000000, 0.666991810000000 ] mass: 18.998403 - symbol: F # 42 coordinates: [ 0.331428280000000, 0.816262210000000, 0.166991810000000 ] mass: 18.998403 - symbol: F # 43 coordinates: [ 0.663496240000000, 0.464467530000000, 0.820276270000000 ] mass: 18.998403 - symbol: F # 44 coordinates: [ 0.663496240000000, 0.199028700000000, 0.320276270000000 ] mass: 18.998403 - symbol: F # 45 coordinates: [ 0.515166070000000, 0.183737790000000, 0.166991810000000 ] mass: 18.998403 - symbol: F # 46 coordinates: [ 0.848620910000000, 0.848620910000000, 0.150681260000000 ] mass: 18.998403 - symbol: F # 47 coordinates: [ 0.183737790000000, 0.515166070000000, 0.166991810000000 ] mass: 18.998403 - symbol: F # 48 coordinates: [ 0.329242010000000, 0.513723380000000, 0.973704590000000 ] mass: 18.998403 - symbol: F # 49 coordinates: [ 0.464467530000000, 0.663496240000000, 0.820276270000000 ] mass: 18.998403 - symbol: F # 50 coordinates: [ 0.535532470000000, 0.336503760000000, 0.320276270000000 ] mass: 18.998403 - symbol: F # 51 coordinates: [ 0.000000000000000, 0.848598650000000, 0.346603050000000 ] mass: 18.998403 - symbol: F # 52 coordinates: [ 0.336503760000000, 0.535532470000000, 0.320276270000000 ] mass: 18.998403 - symbol: F # 53 coordinates: [ 0.000000000000000, 0.848620910000000, 0.650681260000000 ] mass: 18.998403 - symbol: F # 54 coordinates: [ 0.848598650000000, 0.000000000000000, 0.346603050000000 ] mass: 18.998403 - symbol: F # 55 coordinates: [ 0.535532470000000, 0.199028700000000, 0.820276270000000 ] mass: 18.998403 - symbol: F # 56 coordinates: [ 0.132863330000000, 0.000000000000000, 0.498876230000000 ] mass: 18.998403 - symbol: F # 57 coordinates: [ 0.668571720000000, 0.183737790000000, 0.666991810000000 ] mass: 18.998403 - symbol: F # 58 coordinates: [ 0.329242010000000, 0.815518630000000, 0.473704590000000 ] mass: 18.998403 - symbol: F # 59 coordinates: [ 0.848598650000000, 0.848598650000000, 0.846603050000000 ] mass: 18.998403 - symbol: F # 60 coordinates: [ 0.486276620000000, 0.670757990000000, 0.473704590000000 ] mass: 18.998403 - symbol: F # 61 coordinates: [ 0.670757990000000, 0.184481370000000, 0.973704590000000 ] mass: 18.998403 - symbol: F # 62 coordinates: [ 0.000000000000000, 0.132863330000000, 0.498876230000000 ] mass: 18.998403 - symbol: F # 63 coordinates: [ 0.151401350000000, 0.151401350000000, 0.346603050000000 ] mass: 18.998403 - symbol: F # 64 coordinates: [ 0.331428280000000, 0.515166070000000, 0.666991810000000 ] mass: 18.998403 - symbol: F # 65 coordinates: [ 0.184481370000000, 0.670757990000000, 0.973704590000000 ] mass: 18.998403 - symbol: F # 66 coordinates: [ 0.000000000000000, 0.151401350000000, 0.846603050000000 ] mass: 18.998403 - symbol: F # 67 coordinates: [ 0.486276620000000, 0.815518630000000, 0.973704590000000 ] mass: 18.998403 - symbol: F # 68 coordinates: [ 0.867136670000000, 0.867136670000000, 0.498876230000000 ] mass: 18.998403 - symbol: F # 69 coordinates: [ 0.151379090000000, 0.000000000000000, 0.150681260000000 ] mass: 18.998403 - symbol: F # 70 coordinates: [ 0.464467530000000, 0.800971300000000, 0.320276270000000 ] mass: 18.998403 - symbol: F # 71 coordinates: [ 0.867136670000000, 0.000000000000000, 0.998876230000000 ] mass: 18.998403 - symbol: F # 72 coordinates: [ 0.515166070000000, 0.331428280000000, 0.666991810000000 ] mass: 18.998403 - symbol: F # 73 coordinates: [ 0.670757990000000, 0.486276620000000, 0.473704590000000 ] mass: 18.998403 - symbol: F # 74 coordinates: [ 0.513723380000000, 0.329242010000000, 0.973704590000000 ] mass: 18.998403 - symbol: F # 75 coordinates: [ 0.336503760000000, 0.800971300000000, 0.820276270000000 ] mass: 18.998403 - symbol: F # 76 coordinates: [ 0.484833930000000, 0.668571720000000, 0.166991810000000 ] mass: 18.998403 - symbol: F # 77 coordinates: [ 0.000000000000000, 0.867136670000000, 0.998876230000000 ] mass: 18.998403 - symbol: F # 78 coordinates: [ 0.199028700000000, 0.663496240000000, 0.320276270000000 ] mass: 18.998403 - symbol: F # 79 coordinates: [ 0.815518630000000, 0.329242010000000, 0.473704590000000 ] mass: 18.998403 - symbol: F # 80 coordinates: [ 0.132863330000000, 0.132863330000000, 0.998876230000000 ] mass: 18.998403 - symbol: F # 81 coordinates: [ 0.668571720000000, 0.484833930000000, 0.166991810000000 ] mass: 18.998403 - symbol: F # 82 coordinates: [ 0.151379090000000, 0.151379090000000, 0.650681260000000 ] mass: 18.998403 - symbol: F # 83 coordinates: [ 0.816262210000000, 0.331428280000000, 0.166991810000000 ] mass: 18.998403 - symbol: F # 84 coordinates: [ 0.815518630000000, 0.486276620000000, 0.973704590000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.092279229673698, 0.053277438104246, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.106554876110164, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.067494508866116 ] # c*unit_cell: lattice: - [ 10.836674770000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.418337390000000, 9.384835649999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.816020099999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.679825800000000, 0.000000000000000, 0.818222810000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.655502260000000, 0.000000000000000, 0.500742590000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.320174200000000, 0.318222810000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.320174200000000, 0.320174200000000, 0.818222810000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.000000000000000, 0.337600050000000, 0.647332800000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.320174200000000, 0.000000000000000, 0.318222810000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.344497740000000, 0.344497740000000, 0.500742590000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.655502260000000, 0.655502260000000, 0.000742590000000 ] mass: 132.905452 reduced_to: 8 - symbol: Cs # 9 coordinates: [ 0.000000000000000, 0.655502260000000, 0.500742590000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.662399950000000, 0.662399950000000, 0.647332800000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 11 coordinates: [ 0.337600050000000, 0.337600050000000, 0.147332800000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.662399950000000, 0.000000000000000, 0.147332800000000 ] mass: 132.905452 reduced_to: 12 - symbol: Cs # 13 coordinates: [ 0.679825800000000, 0.679825800000000, 0.318222810000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.000000000000000, 0.679825800000000, 0.818222810000000 ] mass: 132.905452 reduced_to: 14 - symbol: Cs # 15 coordinates: [ 0.000000000000000, 0.662399950000000, 0.147332800000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 16 coordinates: [ 0.344497740000000, 0.000000000000000, 0.000742590000000 ] mass: 132.905452 reduced_to: 16 - symbol: Cs # 17 coordinates: [ 0.337600050000000, 0.000000000000000, 0.647332800000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.000000000000000, 0.344497740000000, 0.000742590000000 ] mass: 132.905452 reduced_to: 18 - symbol: Ga # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.594876840000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.724481440000000 ] mass: 69.723000 reduced_to: 20 - symbol: Ga # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.094876840000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.724481440000000 ] mass: 69.723000 reduced_to: 22 - symbol: Ga # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.416735300000000 ] mass: 69.723000 reduced_to: 23 - symbol: Ga # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.916735300000000 ] mass: 69.723000 reduced_to: 24 - symbol: Ga # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.416735300000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.224481440000000 ] mass: 69.723000 reduced_to: 26 - symbol: Ga # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.224481440000000 ] mass: 69.723000 reduced_to: 27 - symbol: Ga # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.902577390000000 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.916735300000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.402577390000000 ] mass: 69.723000 reduced_to: 30 - symbol: F # 31 coordinates: [ 0.183737790000000, 0.668571720000000, 0.666991810000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 32 coordinates: [ 0.199028700000000, 0.535532470000000, 0.820276270000000 ] mass: 18.998403 reduced_to: 32 - symbol: F # 33 coordinates: [ 0.513723380000000, 0.184481370000000, 0.473704590000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.184481370000000, 0.513723380000000, 0.473704590000000 ] mass: 18.998403 reduced_to: 34 - symbol: F # 35 coordinates: [ 0.848620910000000, 0.000000000000000, 0.650681260000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 36 coordinates: [ 0.800971300000000, 0.464467530000000, 0.320276270000000 ] mass: 18.998403 reduced_to: 36 - symbol: F # 37 coordinates: [ 0.151401350000000, 0.000000000000000, 0.846603050000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.800971300000000, 0.336503760000000, 0.820276270000000 ] mass: 18.998403 reduced_to: 38 - symbol: F # 39 coordinates: [ 0.484833930000000, 0.816262210000000, 0.666991810000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 40 coordinates: [ 0.000000000000000, 0.151379090000000, 0.150681260000000 ] mass: 18.998403 reduced_to: 40 - symbol: F # 41 coordinates: [ 0.816262210000000, 0.484833930000000, 0.666991810000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.331428280000000, 0.816262210000000, 0.166991810000000 ] mass: 18.998403 reduced_to: 42 - symbol: F # 43 coordinates: [ 0.663496240000000, 0.464467530000000, 0.820276270000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 44 coordinates: [ 0.663496240000000, 0.199028700000000, 0.320276270000000 ] mass: 18.998403 reduced_to: 44 - symbol: F # 45 coordinates: [ 0.515166070000000, 0.183737790000000, 0.166991810000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.848620910000000, 0.848620910000000, 0.150681260000000 ] mass: 18.998403 reduced_to: 46 - symbol: F # 47 coordinates: [ 0.183737790000000, 0.515166070000000, 0.166991810000000 ] mass: 18.998403 reduced_to: 47 - symbol: F # 48 coordinates: [ 0.329242010000000, 0.513723380000000, 0.973704590000000 ] mass: 18.998403 reduced_to: 48 - symbol: F # 49 coordinates: [ 0.464467530000000, 0.663496240000000, 0.820276270000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.535532470000000, 0.336503760000000, 0.320276270000000 ] mass: 18.998403 reduced_to: 50 - symbol: F # 51 coordinates: [ 0.000000000000000, 0.848598650000000, 0.346603050000000 ] mass: 18.998403 reduced_to: 51 - symbol: F # 52 coordinates: [ 0.336503760000000, 0.535532470000000, 0.320276270000000 ] mass: 18.998403 reduced_to: 52 - symbol: F # 53 coordinates: [ 0.000000000000000, 0.848620910000000, 0.650681260000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.848598650000000, 0.000000000000000, 0.346603050000000 ] mass: 18.998403 reduced_to: 54 - symbol: F # 55 coordinates: [ 0.535532470000000, 0.199028700000000, 0.820276270000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 56 coordinates: [ 0.132863330000000, 0.000000000000000, 0.498876230000000 ] mass: 18.998403 reduced_to: 56 - symbol: F # 57 coordinates: [ 0.668571720000000, 0.183737790000000, 0.666991810000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.329242010000000, 0.815518630000000, 0.473704590000000 ] mass: 18.998403 reduced_to: 58 - symbol: F # 59 coordinates: [ 0.848598650000000, 0.848598650000000, 0.846603050000000 ] mass: 18.998403 reduced_to: 59 - symbol: F # 60 coordinates: [ 0.486276620000000, 0.670757990000000, 0.473704590000000 ] mass: 18.998403 reduced_to: 60 - symbol: F # 61 coordinates: [ 0.670757990000000, 0.184481370000000, 0.973704590000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.000000000000000, 0.132863330000000, 0.498876230000000 ] mass: 18.998403 reduced_to: 62 - symbol: F # 63 coordinates: [ 0.151401350000000, 0.151401350000000, 0.346603050000000 ] mass: 18.998403 reduced_to: 63 - symbol: F # 64 coordinates: [ 0.331428280000000, 0.515166070000000, 0.666991810000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 65 coordinates: [ 0.184481370000000, 0.670757990000000, 0.973704590000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.000000000000000, 0.151401350000000, 0.846603050000000 ] mass: 18.998403 reduced_to: 66 - symbol: F # 67 coordinates: [ 0.486276620000000, 0.815518630000000, 0.973704590000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 68 coordinates: [ 0.867136670000000, 0.867136670000000, 0.498876230000000 ] mass: 18.998403 reduced_to: 68 - symbol: F # 69 coordinates: [ 0.151379090000000, 0.000000000000000, 0.150681260000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 70 coordinates: [ 0.464467530000000, 0.800971300000000, 0.320276270000000 ] mass: 18.998403 reduced_to: 70 - symbol: F # 71 coordinates: [ 0.867136670000000, 0.000000000000000, 0.998876230000000 ] mass: 18.998403 reduced_to: 71 - symbol: F # 72 coordinates: [ 0.515166070000000, 0.331428280000000, 0.666991810000000 ] mass: 18.998403 reduced_to: 72 - symbol: F # 73 coordinates: [ 0.670757990000000, 0.486276620000000, 0.473704590000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 74 coordinates: [ 0.513723380000000, 0.329242010000000, 0.973704590000000 ] mass: 18.998403 reduced_to: 74 - symbol: F # 75 coordinates: [ 0.336503760000000, 0.800971300000000, 0.820276270000000 ] mass: 18.998403 reduced_to: 75 - symbol: F # 76 coordinates: [ 0.484833930000000, 0.668571720000000, 0.166991810000000 ] mass: 18.998403 reduced_to: 76 - symbol: F # 77 coordinates: [ 0.000000000000000, 0.867136670000000, 0.998876230000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 78 coordinates: [ 0.199028700000000, 0.663496240000000, 0.320276270000000 ] mass: 18.998403 reduced_to: 78 - symbol: F # 79 coordinates: [ 0.815518630000000, 0.329242010000000, 0.473704590000000 ] mass: 18.998403 reduced_to: 79 - symbol: F # 80 coordinates: [ 0.132863330000000, 0.132863330000000, 0.998876230000000 ] mass: 18.998403 reduced_to: 80 - symbol: F # 81 coordinates: [ 0.668571720000000, 0.484833930000000, 0.166991810000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 82 coordinates: [ 0.151379090000000, 0.151379090000000, 0.650681260000000 ] mass: 18.998403 reduced_to: 82 - symbol: F # 83 coordinates: [ 0.816262210000000, 0.331428280000000, 0.166991810000000 ] mass: 18.998403 reduced_to: 83 - symbol: F # 84 coordinates: [ 0.815518630000000, 0.486276620000000, 0.973704590000000 ] mass: 18.998403 reduced_to: 84supercell: lattice: - [ 10.836674770000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.418337390000000, 9.384835649999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.816020099999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.679825800000000, 0.000000000000000, 0.818222810000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.655502260000000, 0.000000000000000, 0.500742590000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.320174200000000, 0.318222810000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.320174200000000, 0.320174200000000, 0.818222810000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.000000000000000, 0.337600050000000, 0.647332800000000 ] mass: 132.905452 reduced_to: 5 - 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