# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/b2de4c7b-8ae6-43f2-a6d0-3a1cc4eedfe9/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 [Phono3py input data to calculate lattice thermal conductvities for rocksalt-CsF](https://mdr.nims.go.jp/datasets/697405f8-5cec-48cf-9d00-55594b4b8187) ## Fulltext phono3py: version: 2.3.0 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652physical_unit: atomic_mass: "AMU"space_group: type: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 0.000000000000000, 2.978270426020366, 2.978270426020366 ] # a - [ 2.978270426020366, 0.000000000000000, 2.978270426020366 ] # b - [ 2.978270426020366, 2.978270426020366, 0.000000000000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ -0.167882672987527, 0.167882672987527, 0.167882672987527 ] # a* - [ 0.167882672987527, -0.167882672987527, 0.167882672987527 ] # b* - [ 0.167882672987527, 0.167882672987527, -0.167882672987527 ] # c*unit_cell: lattice: - [ 5.956540852040732, -0.000000000000000, -0.000000000000000 ] # a - [ 0.000000000000000, 5.956540852040732, -0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.956540852040732 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 5supercell: lattice: - [ 11.913081704081463, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.913081704081463, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.913081704081463 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: F # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 37 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 39 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 41 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 42 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 43 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 45 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 46 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 47 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 48 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 49 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 50 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 51 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 52 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 54 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 55 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 56 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 33phonon_supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 4 ]phonon_primitive_cell: lattice: - [ 0.000000000000000, 2.978270426020366, 2.978270426020366 ] # a - [ 2.978270426020366, 0.000000000000000, 2.978270426020366 ] # b - [ 2.978270426020366, 2.978270426020366, 0.000000000000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ -0.167882672987527, 0.167882672987527, 0.167882672987527 ] # a* - [ 0.167882672987527, -0.167882672987527, 0.167882672987527 ] # b* - [ 0.167882672987527, 0.167882672987527, -0.167882672987527 ] # c*phonon_supercell: lattice: - [ 23.826163408162927, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 23.826163408162927, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.826163408162927 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 13 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 14 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 15 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 18 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 20 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 22 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 23 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 24 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 26 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 29 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 30 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 31 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 34 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 36 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 37 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 38 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 39 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 40 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 41 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 42 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 43 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 45 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 46 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 47 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 50 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 51 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 52 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 54 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 55 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 56 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 57 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 58 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 60 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 61 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 62 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 63 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 64 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 65 coordinates: [ 0.000000000000000, 0.125000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 66 coordinates: [ 0.250000000000000, 0.125000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 67 coordinates: [ 0.500000000000000, 0.125000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 68 coordinates: [ 0.750000000000000, 0.125000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 69 coordinates: [ 0.000000000000000, 0.375000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 70 coordinates: [ 0.250000000000000, 0.375000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 71 coordinates: [ 0.500000000000000, 0.375000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 72 coordinates: [ 0.750000000000000, 0.375000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 73 coordinates: [ 0.000000000000000, 0.625000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 74 coordinates: [ 0.250000000000000, 0.625000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 75 coordinates: [ 0.500000000000000, 0.625000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 76 coordinates: [ 0.750000000000000, 0.625000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 77 coordinates: [ 0.000000000000000, 0.875000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 78 coordinates: [ 0.250000000000000, 0.875000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 79 coordinates: [ 0.500000000000000, 0.875000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 80 coordinates: [ 0.750000000000000, 0.875000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 81 coordinates: [ 0.000000000000000, 0.125000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 82 coordinates: [ 0.250000000000000, 0.125000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 83 coordinates: [ 0.500000000000000, 0.125000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 84 coordinates: [ 0.750000000000000, 0.125000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 85 coordinates: [ 0.000000000000000, 0.375000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 86 coordinates: [ 0.250000000000000, 0.375000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 87 coordinates: [ 0.500000000000000, 0.375000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 88 coordinates: [ 0.750000000000000, 0.375000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 89 coordinates: [ 0.000000000000000, 0.625000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 1 - 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