# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5f6b8c95-ed20-46ec-8f49-755f05802aea/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 CsAlF4 / Pnma (62) / materials id 572702](https://mdr.nims.go.jp/datasets/d94d9247-a97a-4990-a922-7437f66db74a) ## 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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.614296749999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.741171370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.559788980000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.881229310000000, 0.250000000000000, 0.544759950000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.193604150000000, 0.250000000000000, 0.182402050000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.118770690000000, 0.750000000000000, 0.455240050000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.423584870000000, 0.750000000000000, 0.276750440000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.923584870000000, 0.750000000000000, 0.223249560000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.306395850000000, 0.750000000000000, 0.682402050000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.576415130000000, 0.250000000000000, 0.723249560000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.381229310000000, 0.250000000000000, 0.955240050000000 ] mass: 132.905452 - symbol: Cs # 9 coordinates: [ 0.693604150000000, 0.250000000000000, 0.317597950000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.618770690000000, 0.750000000000000, 0.044759950000000 ] mass: 132.905452 - symbol: Cs # 11 coordinates: [ 0.076415130000000, 0.250000000000000, 0.776750440000000 ] mass: 132.905452 - symbol: Cs # 12 coordinates: [ 0.806395850000000, 0.750000000000000, 0.817597950000000 ] mass: 132.905452 - symbol: Al # 13 coordinates: [ 0.738182050000000, 0.250000000000000, 0.925407090000000 ] mass: 26.981539 - symbol: Al # 14 coordinates: [ 0.198254110000000, 0.750000000000000, 0.872140910000000 ] mass: 26.981539 - symbol: Al # 15 coordinates: [ 0.761817950000000, 0.750000000000000, 0.425407090000000 ] mass: 26.981539 - symbol: Al # 16 coordinates: [ 0.301745890000000, 0.250000000000000, 0.372140910000000 ] mass: 26.981539 - symbol: Al # 17 coordinates: [ 0.238182050000000, 0.250000000000000, 0.574592910000000 ] mass: 26.981539 - symbol: Al # 18 coordinates: [ 0.261817950000000, 0.750000000000000, 0.074592910000000 ] mass: 26.981539 - symbol: Al # 19 coordinates: [ 0.801745890000000, 0.250000000000000, 0.127859090000000 ] mass: 26.981539 - symbol: Al # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 21 coordinates: [ 0.698254110000000, 0.750000000000000, 0.627859090000000 ] mass: 26.981539 - symbol: Al # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: F # 25 coordinates: [ 0.913897640000000, 0.438912750000000, 0.084560140000000 ] mass: 18.998403 - symbol: F # 26 coordinates: [ 0.586102360000000, 0.938912750000000, 0.584560140000000 ] mass: 18.998403 - symbol: F # 27 coordinates: [ 0.133339210000000, 0.939013110000000, 0.058010040000000 ] mass: 18.998403 - symbol: F # 28 coordinates: [ 0.790532900000000, 0.551031290000000, 0.661113210000000 ] mass: 18.998403 - symbol: F # 29 coordinates: [ 0.628851360000000, 0.444937740000000, 0.916447930000000 ] mass: 18.998403 - symbol: F # 30 coordinates: [ 0.214652840000000, 0.750000000000000, 0.171844570000000 ] mass: 18.998403 - symbol: F # 31 coordinates: [ 0.209467100000000, 0.051031290000000, 0.338886790000000 ] mass: 18.998403 - symbol: F # 32 coordinates: [ 0.866660790000000, 0.439013110000000, 0.941989960000000 ] mass: 18.998403 - symbol: F # 33 coordinates: [ 0.903880080000000, 0.250000000000000, 0.208687050000000 ] mass: 18.998403 - symbol: F # 34 coordinates: [ 0.777815390000000, 0.750000000000000, 0.532457480000000 ] mass: 18.998403 - symbol: F # 35 coordinates: [ 0.785347160000000, 0.250000000000000, 0.828155430000000 ] mass: 18.998403 - symbol: F # 36 coordinates: [ 0.913897640000000, 0.061087250000000, 0.084560140000000 ] mass: 18.998403 - symbol: F # 37 coordinates: [ 0.209467100000000, 0.448968710000000, 0.338886790000000 ] mass: 18.998403 - symbol: F # 38 coordinates: [ 0.722184610000000, 0.250000000000000, 0.032457480000000 ] mass: 18.998403 - symbol: F # 39 coordinates: [ 0.633339210000000, 0.560986890000000, 0.441989960000000 ] mass: 18.998403 - symbol: F # 40 coordinates: [ 0.061456930000000, 0.250000000000000, 0.992638950000000 ] mass: 18.998403 - symbol: F # 41 coordinates: [ 0.285347160000000, 0.250000000000000, 0.671844570000000 ] mass: 18.998403 - symbol: F # 42 coordinates: [ 0.871148640000000, 0.944937740000000, 0.416447930000000 ] mass: 18.998403 - symbol: F # 43 coordinates: [ 0.366660790000000, 0.060986890000000, 0.558010040000000 ] mass: 18.998403 - symbol: F # 44 coordinates: [ 0.371148640000000, 0.944937740000000, 0.083552070000000 ] mass: 18.998403 - symbol: F # 45 coordinates: [ 0.128851360000000, 0.444937740000000, 0.583552070000000 ] mass: 18.998403 - symbol: F # 46 coordinates: [ 0.413897640000000, 0.061087250000000, 0.415439860000000 ] mass: 18.998403 - symbol: F # 47 coordinates: [ 0.633339210000000, 0.939013110000000, 0.441989960000000 ] mass: 18.998403 - symbol: F # 48 coordinates: [ 0.290532900000000, 0.551031290000000, 0.838886790000000 ] mass: 18.998403 - symbol: F # 49 coordinates: [ 0.277815390000000, 0.750000000000000, 0.967542520000000 ] mass: 18.998403 - symbol: F # 50 coordinates: [ 0.586102360000000, 0.561087250000000, 0.584560140000000 ] mass: 18.998403 - symbol: F # 51 coordinates: [ 0.128851360000000, 0.055062260000000, 0.583552070000000 ] mass: 18.998403 - symbol: F # 52 coordinates: [ 0.866660790000000, 0.060986890000000, 0.941989960000000 ] mass: 18.998403 - symbol: F # 53 coordinates: [ 0.086102360000000, 0.938912750000000, 0.915439860000000 ] mass: 18.998403 - symbol: F # 54 coordinates: [ 0.871148640000000, 0.555062260000000, 0.416447930000000 ] mass: 18.998403 - symbol: F # 55 coordinates: [ 0.371148640000000, 0.555062260000000, 0.083552070000000 ] mass: 18.998403 - symbol: F # 56 coordinates: [ 0.403880080000000, 0.250000000000000, 0.291312950000000 ] mass: 18.998403 - symbol: F # 57 coordinates: [ 0.938543070000000, 0.750000000000000, 0.007361050000000 ] mass: 18.998403 - symbol: F # 58 coordinates: [ 0.413897640000000, 0.438912750000000, 0.415439860000000 ] mass: 18.998403 - symbol: F # 59 coordinates: [ 0.086102360000000, 0.561087250000000, 0.915439860000000 ] mass: 18.998403 - symbol: F # 60 coordinates: [ 0.366660790000000, 0.439013110000000, 0.558010040000000 ] mass: 18.998403 - symbol: F # 61 coordinates: [ 0.096119920000000, 0.750000000000000, 0.791312950000000 ] mass: 18.998403 - symbol: F # 62 coordinates: [ 0.709467100000000, 0.051031290000000, 0.161113210000000 ] mass: 18.998403 - symbol: F # 63 coordinates: [ 0.222184610000000, 0.250000000000000, 0.467542520000000 ] mass: 18.998403 - symbol: F # 64 coordinates: [ 0.628851360000000, 0.055062260000000, 0.916447930000000 ] mass: 18.998403 - symbol: F # 65 coordinates: [ 0.596119920000000, 0.750000000000000, 0.708687050000000 ] mass: 18.998403 - symbol: F # 66 coordinates: [ 0.714652840000000, 0.750000000000000, 0.328155430000000 ] mass: 18.998403 - symbol: F # 67 coordinates: [ 0.561456930000000, 0.250000000000000, 0.507361050000000 ] mass: 18.998403 - symbol: F # 68 coordinates: [ 0.133339210000000, 0.560986890000000, 0.058010040000000 ] mass: 18.998403 - symbol: F # 69 coordinates: [ 0.709467100000000, 0.448968710000000, 0.161113210000000 ] mass: 18.998403 - symbol: F # 70 coordinates: [ 0.790532900000000, 0.948968710000000, 0.661113210000000 ] mass: 18.998403 - symbol: F # 71 coordinates: [ 0.438543070000000, 0.750000000000000, 0.492638950000000 ] mass: 18.998403 - symbol: F # 72 coordinates: [ 0.290532900000000, 0.948968710000000, 0.838886790000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.094212553460030, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.148342171577222, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.056948292552887 ] # c*unit_cell: lattice: - [ 10.614296749999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.741171370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.559788980000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.881229310000000, 0.250000000000000, 0.544759950000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.193604150000000, 0.250000000000000, 0.182402050000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.118770690000000, 0.750000000000000, 0.455240050000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.423584870000000, 0.750000000000000, 0.276750440000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.923584870000000, 0.750000000000000, 0.223249560000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.306395850000000, 0.750000000000000, 0.682402050000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.576415130000000, 0.250000000000000, 0.723249560000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.381229310000000, 0.250000000000000, 0.955240050000000 ] mass: 132.905452 reduced_to: 8 - symbol: Cs # 9 coordinates: [ 0.693604150000000, 0.250000000000000, 0.317597950000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.618770690000000, 0.750000000000000, 0.044759950000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 11 coordinates: [ 0.076415130000000, 0.250000000000000, 0.776750440000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.806395850000000, 0.750000000000000, 0.817597950000000 ] mass: 132.905452 reduced_to: 12 - symbol: Al # 13 coordinates: [ 0.738182050000000, 0.250000000000000, 0.925407090000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.198254110000000, 0.750000000000000, 0.872140910000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 15 coordinates: [ 0.761817950000000, 0.750000000000000, 0.425407090000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 16 coordinates: [ 0.301745890000000, 0.250000000000000, 0.372140910000000 ] mass: 26.981539 reduced_to: 16 - symbol: Al # 17 coordinates: [ 0.238182050000000, 0.250000000000000, 0.574592910000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.261817950000000, 0.750000000000000, 0.074592910000000 ] mass: 26.981539 reduced_to: 18 - symbol: Al # 19 coordinates: [ 0.801745890000000, 0.250000000000000, 0.127859090000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 20 - symbol: Al # 21 coordinates: [ 0.698254110000000, 0.750000000000000, 0.627859090000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 22 - symbol: Al # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 23 - symbol: Al # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 24 - symbol: F # 25 coordinates: [ 0.913897640000000, 0.438912750000000, 0.084560140000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.586102360000000, 0.938912750000000, 0.584560140000000 ] mass: 18.998403 reduced_to: 26 - symbol: F # 27 coordinates: [ 0.133339210000000, 0.939013110000000, 0.058010040000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 28 coordinates: [ 0.790532900000000, 0.551031290000000, 0.661113210000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 29 coordinates: [ 0.628851360000000, 0.444937740000000, 0.916447930000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.214652840000000, 0.750000000000000, 0.171844570000000 ] mass: 18.998403 reduced_to: 30 - symbol: F # 31 coordinates: [ 0.209467100000000, 0.051031290000000, 0.338886790000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 32 coordinates: [ 0.866660790000000, 0.439013110000000, 0.941989960000000 ] mass: 18.998403 reduced_to: 32 - symbol: F # 33 coordinates: [ 0.903880080000000, 0.250000000000000, 0.208687050000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.777815390000000, 0.750000000000000, 0.532457480000000 ] mass: 18.998403 reduced_to: 34 - symbol: F # 35 coordinates: [ 0.785347160000000, 0.250000000000000, 0.828155430000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 36 coordinates: [ 0.913897640000000, 0.061087250000000, 0.084560140000000 ] mass: 18.998403 reduced_to: 36 - symbol: F # 37 coordinates: [ 0.209467100000000, 0.448968710000000, 0.338886790000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.722184610000000, 0.250000000000000, 0.032457480000000 ] mass: 18.998403 reduced_to: 38 - symbol: F # 39 coordinates: [ 0.633339210000000, 0.560986890000000, 0.441989960000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 40 coordinates: [ 0.061456930000000, 0.250000000000000, 0.992638950000000 ] mass: 18.998403 reduced_to: 40 - symbol: F # 41 coordinates: [ 0.285347160000000, 0.250000000000000, 0.671844570000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.871148640000000, 0.944937740000000, 0.416447930000000 ] mass: 18.998403 reduced_to: 42 - symbol: F # 43 coordinates: [ 0.366660790000000, 0.060986890000000, 0.558010040000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 44 coordinates: [ 0.371148640000000, 0.944937740000000, 0.083552070000000 ] mass: 18.998403 reduced_to: 44 - symbol: F # 45 coordinates: [ 0.128851360000000, 0.444937740000000, 0.583552070000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.413897640000000, 0.061087250000000, 0.415439860000000 ] mass: 18.998403 reduced_to: 46 - symbol: F # 47 coordinates: [ 0.633339210000000, 0.939013110000000, 0.441989960000000 ] mass: 18.998403 reduced_to: 47 - symbol: F # 48 coordinates: [ 0.290532900000000, 0.551031290000000, 0.838886790000000 ] mass: 18.998403 reduced_to: 48 - symbol: F # 49 coordinates: [ 0.277815390000000, 0.750000000000000, 0.967542520000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.586102360000000, 0.561087250000000, 0.584560140000000 ] mass: 18.998403 reduced_to: 50 - symbol: F # 51 coordinates: [ 0.128851360000000, 0.055062260000000, 0.583552070000000 ] mass: 18.998403 reduced_to: 51 - symbol: F # 52 coordinates: [ 0.866660790000000, 0.060986890000000, 0.941989960000000 ] mass: 18.998403 reduced_to: 52 - symbol: F # 53 coordinates: [ 0.086102360000000, 0.938912750000000, 0.915439860000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.871148640000000, 0.555062260000000, 0.416447930000000 ] mass: 18.998403 reduced_to: 54 - symbol: F # 55 coordinates: [ 0.371148640000000, 0.555062260000000, 0.083552070000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 56 coordinates: [ 0.403880080000000, 0.250000000000000, 0.291312950000000 ] mass: 18.998403 reduced_to: 56 - symbol: F # 57 coordinates: [ 0.938543070000000, 0.750000000000000, 0.007361050000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.413897640000000, 0.438912750000000, 0.415439860000000 ] mass: 18.998403 reduced_to: 58 - symbol: F # 59 coordinates: [ 0.086102360000000, 0.561087250000000, 0.915439860000000 ] mass: 18.998403 reduced_to: 59 - symbol: F # 60 coordinates: [ 0.366660790000000, 0.439013110000000, 0.558010040000000 ] mass: 18.998403 reduced_to: 60 - symbol: F # 61 coordinates: [ 0.096119920000000, 0.750000000000000, 0.791312950000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.709467100000000, 0.051031290000000, 0.161113210000000 ] mass: 18.998403 reduced_to: 62 - symbol: F # 63 coordinates: [ 0.222184610000000, 0.250000000000000, 0.467542520000000 ] mass: 18.998403 reduced_to: 63 - symbol: F # 64 coordinates: [ 0.628851360000000, 0.055062260000000, 0.916447930000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 65 coordinates: [ 0.596119920000000, 0.750000000000000, 0.708687050000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.714652840000000, 0.750000000000000, 0.328155430000000 ] mass: 18.998403 reduced_to: 66 - symbol: F # 67 coordinates: [ 0.561456930000000, 0.250000000000000, 0.507361050000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 68 coordinates: [ 0.133339210000000, 0.560986890000000, 0.058010040000000 ] mass: 18.998403 reduced_to: 68 - symbol: F # 69 coordinates: [ 0.709467100000000, 0.448968710000000, 0.161113210000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 70 coordinates: [ 0.790532900000000, 0.948968710000000, 0.661113210000000 ] mass: 18.998403 reduced_to: 70 - symbol: F # 71 coordinates: [ 0.438543070000000, 0.750000000000000, 0.492638950000000 ] mass: 18.998403 reduced_to: 71 - symbol: F # 72 coordinates: [ 0.290532900000000, 0.948968710000000, 0.838886790000000 ] mass: 18.998403 reduced_to: 72supercell: lattice: - [ 10.614296749999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.482342740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.559788980000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.881229310000000, 0.125000000000000, 0.544759950000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.881229310000000, 0.625000000000000, 0.544759950000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.193604150000000, 0.125000000000000, 0.182402050000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.193604150000000, 0.625000000000000, 0.182402050000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 5 coordinates: [ 0.118770690000000, 0.375000000000000, 0.455240050000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.118770690000000, 0.875000000000000, 0.455240050000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.423584870000000, 0.375000000000000, 0.276750440000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.423584870000000, 0.875000000000000, 0.276750440000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.923584870000000, 0.375000000000000, 0.223249560000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.923584870000000, 0.875000000000000, 0.223249560000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.306395850000000, 0.375000000000000, 0.682402050000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.306395850000000, 0.875000000000000, 0.682402050000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 13 coordinates: [ 0.576415130000000, 0.125000000000000, 0.723249560000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.576415130000000, 0.625000000000000, 0.723249560000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.381229310000000, 0.125000000000000, 0.955240050000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 16 coordinates: [ 0.381229310000000, 0.625000000000000, 0.955240050000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 17 coordinates: [ 0.693604150000000, 0.125000000000000, 0.317597950000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.693604150000000, 0.625000000000000, 0.317597950000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.618770690000000, 0.375000000000000, 0.044759950000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 20 coordinates: [ 0.618770690000000, 0.875000000000000, 0.044759950000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 21 coordinates: [ 0.076415130000000, 0.125000000000000, 0.776750440000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.076415130000000, 0.625000000000000, 0.776750440000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 23 coordinates: [ 0.806395850000000, 0.375000000000000, 0.817597950000000 ] mass: 132.905452 reduced_to: 23 - symbol: Cs # 24 coordinates: [ 0.806395850000000, 0.875000000000000, 0.817597950000000 ] mass: 132.905452 reduced_to: 23 - symbol: Al # 25 coordinates: [ 0.738182050000000, 0.125000000000000, 0.925407090000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.738182050000000, 0.625000000000000, 0.925407090000000 ] mass: 26.981539 reduced_to: 25 - 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