# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/18c7f4ab-6d21-40fa-bb74-4a69e89e054a/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 CsSn / I4_1/acd (142) / materials id 11055](https://mdr.nims.go.jp/datasets/b2d82b03-32af-4347-91d8-c8aee29f4d0e) ## 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: "I4_1/acd" number: 142 Hall_symbol: "I 4bw 2aw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -5.972335685000000, 5.972335685000000, 9.796437514999999 ] # a - [ 5.972335685000000, -5.972335685000000, 9.796437514999999 ] # b - [ 5.972335685000000, 5.972335685000000, -9.796437514999999 ] # c points: - symbol: Sn # 1 coordinates: [ 0.865383080000000, 0.196871860000000, 0.455607380000000 ] mass: 118.710000 - symbol: Sn # 2 coordinates: [ 0.090224300000000, 0.758735520000000, 0.455607380000000 ] mass: 118.710000 - symbol: Sn # 3 coordinates: [ 0.303128140000000, 0.634616920000000, 0.544392620000000 ] mass: 118.710000 - symbol: Sn # 4 coordinates: [ 0.508735520000000, 0.553128140000000, 0.168511220000000 ] mass: 118.710000 - symbol: Sn # 5 coordinates: [ 0.384616920000000, 0.340224300000000, 0.831488780000000 ] mass: 118.710000 - symbol: Sn # 6 coordinates: [ 0.159775700000000, 0.115383080000000, 0.168511220000000 ] mass: 118.710000 - symbol: Sn # 7 coordinates: [ 0.946871860000000, 0.991264480000000, 0.831488780000000 ] mass: 118.710000 - symbol: Sn # 8 coordinates: [ 0.741264480000000, 0.409775700000000, 0.544392620000000 ] mass: 118.710000 - symbol: Sn # 9 coordinates: [ 0.884616920000000, 0.053128140000000, 0.044392620000000 ] mass: 118.710000 - symbol: Sn # 10 coordinates: [ 0.659775700000000, 0.491264480000000, 0.044392620000000 ] mass: 118.710000 - symbol: Sn # 11 coordinates: [ 0.446871860000000, 0.615383080000000, 0.955607380000000 ] mass: 118.710000 - symbol: Sn # 12 coordinates: [ 0.241264480000000, 0.696871860000000, 0.331488780000000 ] mass: 118.710000 - symbol: Sn # 13 coordinates: [ 0.365383080000000, 0.909775700000000, 0.668511220000000 ] mass: 118.710000 - symbol: Sn # 14 coordinates: [ 0.590224300000000, 0.134616920000000, 0.331488780000000 ] mass: 118.710000 - symbol: Sn # 15 coordinates: [ 0.803128140000000, 0.258735520000000, 0.668511220000000 ] mass: 118.710000 - symbol: Sn # 16 coordinates: [ 0.008735520000000, 0.840224300000000, 0.955607380000000 ] mass: 118.710000 - symbol: Cs # 17 coordinates: [ 0.380390220000000, 0.880390220000000, 0.260780440000000 ] mass: 132.905452 - symbol: Cs # 18 coordinates: [ 0.869609780000000, 0.630390220000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 19 coordinates: [ 0.630390220000000, 0.869609780000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 20 coordinates: [ 0.619609780000000, 0.119609780000000, 0.739219560000000 ] mass: 132.905452 - symbol: Cs # 21 coordinates: [ 0.369609780000000, 0.369609780000000, 0.239219560000000 ] mass: 132.905452 - symbol: Cs # 22 coordinates: [ 0.880390220000000, 0.619609780000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 23 coordinates: [ 0.119609780000000, 0.380390220000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 24 coordinates: [ 0.130390220000000, 0.130390220000000, 0.760780440000000 ] mass: 132.905452 - symbol: Cs # 25 coordinates: [ 0.982962700000000, 0.375000000000000, 0.107962700000000 ] mass: 132.905452 - symbol: Cs # 26 coordinates: [ 0.625000000000000, 0.232962700000000, 0.107962700000000 ] mass: 132.905452 - symbol: Cs # 27 coordinates: [ 0.125000000000000, 0.517037300000000, 0.892037300000000 ] mass: 132.905452 - symbol: Cs # 28 coordinates: [ 0.267037300000000, 0.875000000000000, 0.892037300000000 ] mass: 132.905452 - symbol: Cs # 29 coordinates: [ 0.767037300000000, 0.875000000000000, 0.392037300000000 ] mass: 132.905452 - symbol: Cs # 30 coordinates: [ 0.125000000000000, 0.017037300000000, 0.392037300000000 ] mass: 132.905452 - symbol: Cs # 31 coordinates: [ 0.625000000000000, 0.732962700000000, 0.607962700000000 ] mass: 132.905452 - symbol: Cs # 32 coordinates: [ 0.482962700000000, 0.375000000000000, 0.607962700000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.083719339697497, 0.051038961789366 ] # a* - [ 0.083719339697497, 0.000000000000000, 0.051038961789366 ] # b* - [ 0.083719339697497, 0.083719339697497, 0.000000000000000 ] # c*unit_cell: lattice: - [ 11.944671370000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.944671370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.592875029999998 ] # c points: - symbol: Sn # 1 coordinates: [ 0.393548080000000, 0.062059300000000, 0.803323780000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 2 coordinates: [ 0.062059300000000, 0.393548080000000, 0.696676220000000 ] mass: 118.710000 reduced_to: 2 - symbol: Sn # 3 coordinates: [ 0.937940700000000, 0.606451920000000, 0.696676220000000 ] mass: 118.710000 reduced_to: 3 - symbol: Sn # 4 coordinates: [ 0.106451920000000, 0.062059300000000, 0.446676220000000 ] mass: 118.710000 reduced_to: 4 - symbol: Sn # 5 coordinates: [ 0.893548080000000, 0.937940700000000, 0.446676220000000 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 6 coordinates: [ 0.562059300000000, 0.606451920000000, 0.553323780000000 ] mass: 118.710000 reduced_to: 6 - symbol: Sn # 7 coordinates: [ 0.437940700000000, 0.393548080000000, 0.553323780000000 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 8 coordinates: [ 0.606451920000000, 0.937940700000000, 0.803323780000000 ] mass: 118.710000 reduced_to: 8 - symbol: Sn # 9 coordinates: [ 0.606451920000000, 0.437940700000000, 0.446676220000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 10 coordinates: [ 0.937940700000000, 0.106451920000000, 0.553323780000000 ] mass: 118.710000 reduced_to: 10 - symbol: Sn # 11 coordinates: [ 0.062059300000000, 0.893548080000000, 0.553323780000000 ] mass: 118.710000 reduced_to: 11 - symbol: Sn # 12 coordinates: [ 0.893548080000000, 0.437940700000000, 0.803323780000000 ] mass: 118.710000 reduced_to: 12 - symbol: Sn # 13 coordinates: [ 0.106451920000000, 0.562059300000000, 0.803323780000000 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 14 coordinates: [ 0.437940700000000, 0.893548080000000, 0.696676220000000 ] mass: 118.710000 reduced_to: 14 - symbol: Sn # 15 coordinates: [ 0.562059300000000, 0.106451920000000, 0.696676220000000 ] mass: 118.710000 reduced_to: 15 - symbol: Sn # 16 coordinates: [ 0.393548080000000, 0.562059300000000, 0.446676220000000 ] mass: 118.710000 reduced_to: 16 - symbol: Sn # 17 coordinates: [ 0.893548080000000, 0.562059300000000, 0.303323780000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 18 coordinates: [ 0.562059300000000, 0.893548080000000, 0.196676220000000 ] mass: 118.710000 reduced_to: 2 - symbol: Sn # 19 coordinates: [ 0.437940700000000, 0.106451920000000, 0.196676220000000 ] mass: 118.710000 reduced_to: 3 - symbol: Sn # 20 coordinates: [ 0.606451920000000, 0.562059300000000, 0.946676220000000 ] mass: 118.710000 reduced_to: 4 - symbol: Sn # 21 coordinates: [ 0.393548080000000, 0.437940700000000, 0.946676220000000 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 22 coordinates: [ 0.062059300000000, 0.106451920000000, 0.053323780000000 ] mass: 118.710000 reduced_to: 6 - symbol: Sn # 23 coordinates: [ 0.937940700000000, 0.893548080000000, 0.053323780000000 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 24 coordinates: [ 0.106451920000000, 0.437940700000000, 0.303323780000000 ] mass: 118.710000 reduced_to: 8 - symbol: Sn # 25 coordinates: [ 0.106451920000000, 0.937940700000000, 0.946676220000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 26 coordinates: [ 0.437940700000000, 0.606451920000000, 0.053323780000000 ] mass: 118.710000 reduced_to: 10 - symbol: Sn # 27 coordinates: [ 0.562059300000000, 0.393548080000000, 0.053323780000000 ] mass: 118.710000 reduced_to: 11 - symbol: Sn # 28 coordinates: [ 0.393548080000000, 0.937940700000000, 0.303323780000000 ] mass: 118.710000 reduced_to: 12 - symbol: Sn # 29 coordinates: [ 0.606451920000000, 0.062059300000000, 0.303323780000000 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 30 coordinates: [ 0.937940700000000, 0.393548080000000, 0.196676220000000 ] mass: 118.710000 reduced_to: 14 - symbol: Sn # 31 coordinates: [ 0.062059300000000, 0.606451920000000, 0.196676220000000 ] mass: 118.710000 reduced_to: 15 - symbol: Sn # 32 coordinates: [ 0.893548080000000, 0.062059300000000, 0.946676220000000 ] mass: 118.710000 reduced_to: 16 - symbol: Cs # 33 coordinates: [ 0.380390220000000, 0.880390220000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 34 coordinates: [ 0.880390220000000, 0.119609780000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 34 - symbol: Cs # 35 coordinates: [ 0.119609780000000, 0.880390220000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 35 - symbol: Cs # 36 coordinates: [ 0.619609780000000, 0.119609780000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 36 - symbol: Cs # 37 coordinates: [ 0.619609780000000, 0.619609780000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 38 coordinates: [ 0.119609780000000, 0.380390220000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 38 - symbol: Cs # 39 coordinates: [ 0.880390220000000, 0.619609780000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 39 - symbol: Cs # 40 coordinates: [ 0.380390220000000, 0.380390220000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 40 - symbol: Cs # 41 coordinates: [ 0.750000000000000, 0.357962700000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 42 coordinates: [ 0.357962700000000, 0.750000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 42 - symbol: Cs # 43 coordinates: [ 0.642037300000000, 0.250000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 43 - symbol: Cs # 44 coordinates: [ 0.250000000000000, 0.642037300000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 44 - symbol: Cs # 45 coordinates: [ 0.250000000000000, 0.142037300000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 45 - symbol: Cs # 46 coordinates: [ 0.142037300000000, 0.250000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 46 - symbol: Cs # 47 coordinates: [ 0.857962700000000, 0.750000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 47 - symbol: Cs # 48 coordinates: [ 0.750000000000000, 0.857962700000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 48 - symbol: Cs # 49 coordinates: [ 0.880390220000000, 0.380390220000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 50 coordinates: [ 0.380390220000000, 0.619609780000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 34 - symbol: Cs # 51 coordinates: [ 0.619609780000000, 0.380390220000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 35 - symbol: Cs # 52 coordinates: [ 0.119609780000000, 0.619609780000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 36 - symbol: Cs # 53 coordinates: [ 0.119609780000000, 0.119609780000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 54 coordinates: [ 0.619609780000000, 0.880390220000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 38 - symbol: Cs # 55 coordinates: [ 0.380390220000000, 0.119609780000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 39 - symbol: Cs # 56 coordinates: [ 0.880390220000000, 0.880390220000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 40 - symbol: Cs # 57 coordinates: [ 0.250000000000000, 0.857962700000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 58 coordinates: [ 0.857962700000000, 0.250000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 42 - symbol: Cs # 59 coordinates: [ 0.142037300000000, 0.750000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 43 - symbol: Cs # 60 coordinates: [ 0.750000000000000, 0.142037300000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 44 - symbol: Cs # 61 coordinates: [ 0.750000000000000, 0.642037300000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 45 - symbol: Cs # 62 coordinates: [ 0.642037300000000, 0.750000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 46 - symbol: Cs # 63 coordinates: [ 0.357962700000000, 0.250000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 47 - symbol: Cs # 64 coordinates: [ 0.250000000000000, 0.357962700000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 48supercell: lattice: - [ 11.944671370000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.944671370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.592875029999998 ] # c points: - symbol: Sn # 1 coordinates: [ 0.393548080000000, 0.062059300000000, 0.803323780000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 2 coordinates: [ 0.062059300000000, 0.393548080000000, 0.696676220000000 ] mass: 118.710000 reduced_to: 2 - symbol: Sn # 3 coordinates: [ 0.937940700000000, 0.606451920000000, 0.696676220000000 ] mass: 118.710000 reduced_to: 3 - symbol: Sn # 4 coordinates: [ 0.106451920000000, 0.062059300000000, 0.446676220000000 ] mass: 118.710000 reduced_to: 4 - symbol: Sn # 5 coordinates: [ 0.893548080000000, 0.937940700000000, 0.446676220000000 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 6 coordinates: [ 0.562059300000000, 0.606451920000000, 0.553323780000000 ] mass: 118.710000 reduced_to: 6 - symbol: Sn # 7 coordinates: [ 0.437940700000000, 0.393548080000000, 0.553323780000000 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 8 coordinates: [ 0.606451920000000, 0.937940700000000, 0.803323780000000 ] mass: 118.710000 reduced_to: 8 - symbol: Sn # 9 coordinates: [ 0.606451920000000, 0.437940700000000, 0.446676220000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 10 coordinates: [ 0.937940700000000, 0.106451920000000, 0.553323780000000 ] mass: 118.710000 reduced_to: 10 - symbol: Sn # 11 coordinates: [ 0.062059300000000, 0.893548080000000, 0.553323780000000 ] mass: 118.710000 reduced_to: 11 - symbol: Sn # 12 coordinates: [ 0.893548080000000, 0.437940700000000, 0.803323780000000 ] mass: 118.710000 reduced_to: 12 - symbol: Sn # 13 coordinates: [ 0.106451920000000, 0.562059300000000, 0.803323780000000 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 14 coordinates: [ 0.437940700000000, 0.893548080000000, 0.696676220000000 ] mass: 118.710000 reduced_to: 14 - symbol: Sn # 15 coordinates: [ 0.562059300000000, 0.106451920000000, 0.696676220000000 ] mass: 118.710000 reduced_to: 15 - symbol: Sn # 16 coordinates: [ 0.393548080000000, 0.562059300000000, 0.446676220000000 ] mass: 118.710000 reduced_to: 16 - symbol: Sn # 17 coordinates: [ 0.893548080000000, 0.562059300000000, 0.303323780000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 18 coordinates: [ 0.562059300000000, 0.893548080000000, 0.196676220000000 ] mass: 118.710000 reduced_to: 2 - symbol: Sn # 19 coordinates: [ 0.437940700000000, 0.106451920000000, 0.196676220000000 ] mass: 118.710000 reduced_to: 3 - symbol: Sn # 20 coordinates: [ 0.606451920000000, 0.562059300000000, 0.946676220000000 ] mass: 118.710000 reduced_to: 4 - symbol: Sn # 21 coordinates: [ 0.393548080000000, 0.437940700000000, 0.946676220000000 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 22 coordinates: [ 0.062059300000000, 0.106451920000000, 0.053323780000000 ] mass: 118.710000 reduced_to: 6 - symbol: Sn # 23 coordinates: [ 0.937940700000000, 0.893548080000000, 0.053323780000000 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 24 coordinates: [ 0.106451920000000, 0.437940700000000, 0.303323780000000 ] mass: 118.710000 reduced_to: 8 - symbol: Sn # 25 coordinates: [ 0.106451920000000, 0.937940700000000, 0.946676220000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 26 coordinates: [ 0.437940700000000, 0.606451920000000, 0.053323780000000 ] mass: 118.710000 reduced_to: 10 - symbol: Sn # 27 coordinates: [ 0.562059300000000, 0.393548080000000, 0.053323780000000 ] mass: 118.710000 reduced_to: 11 - symbol: Sn # 28 coordinates: [ 0.393548080000000, 0.937940700000000, 0.303323780000000 ] mass: 118.710000 reduced_to: 12 - symbol: Sn # 29 coordinates: [ 0.606451920000000, 0.062059300000000, 0.303323780000000 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 30 coordinates: [ 0.937940700000000, 0.393548080000000, 0.196676220000000 ] mass: 118.710000 reduced_to: 14 - symbol: Sn # 31 coordinates: [ 0.062059300000000, 0.606451920000000, 0.196676220000000 ] mass: 118.710000 reduced_to: 15 - symbol: Sn # 32 coordinates: [ 0.893548080000000, 0.062059300000000, 0.946676220000000 ] mass: 118.710000 reduced_to: 16 - symbol: Cs # 33 coordinates: [ 0.380390220000000, 0.880390220000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 34 coordinates: [ 0.880390220000000, 0.119609780000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 34 - symbol: Cs # 35 coordinates: [ 0.119609780000000, 0.880390220000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 35 - symbol: Cs # 36 coordinates: [ 0.619609780000000, 0.119609780000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 36 - symbol: Cs # 37 coordinates: [ 0.619609780000000, 0.619609780000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 38 coordinates: [ 0.119609780000000, 0.380390220000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 38 - symbol: Cs # 39 coordinates: [ 0.880390220000000, 0.619609780000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 39 - symbol: Cs # 40 coordinates: [ 0.380390220000000, 0.380390220000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 40 - symbol: Cs # 41 coordinates: [ 0.750000000000000, 0.357962700000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 42 coordinates: [ 0.357962700000000, 0.750000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 42 - symbol: Cs # 43 coordinates: [ 0.642037300000000, 0.250000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 43 - symbol: Cs # 44 coordinates: [ 0.250000000000000, 0.642037300000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 44 - symbol: Cs # 45 coordinates: [ 0.250000000000000, 0.142037300000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 45 - symbol: Cs # 46 coordinates: [ 0.142037300000000, 0.250000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 46 - symbol: Cs # 47 coordinates: [ 0.857962700000000, 0.750000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 47 - symbol: Cs # 48 coordinates: [ 0.750000000000000, 0.857962700000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 48 - symbol: Cs # 49 coordinates: [ 0.880390220000000, 0.380390220000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 50 coordinates: [ 0.380390220000000, 0.619609780000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 34 - symbol: Cs # 51 coordinates: [ 0.619609780000000, 0.380390220000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 35 - symbol: Cs # 52 coordinates: [ 0.119609780000000, 0.619609780000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 36 - symbol: Cs # 53 coordinates: [ 0.119609780000000, 0.119609780000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 54 coordinates: [ 0.619609780000000, 0.880390220000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 38 - symbol: Cs # 55 coordinates: [ 0.380390220000000, 0.119609780000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 39 - symbol: Cs # 56 coordinates: [ 0.880390220000000, 0.880390220000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 40 - symbol: Cs # 57 coordinates: [ 0.250000000000000, 0.857962700000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 58 coordinates: [ 0.857962700000000, 0.250000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 42 - symbol: Cs # 59 coordinates: [ 0.142037300000000, 0.750000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 43 - symbol: Cs # 60 coordinates: [ 0.750000000000000, 0.142037300000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 44 - symbol: Cs # 61 coordinates: [ 0.750000000000000, 0.642037300000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 45 - 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