# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d3cab0d1-d010-4791-9a00-08a1744bce8b/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 Cs4P2PdSe8 / P2_1/c (14) / materials id 866688](https://mdr.nims.go.jp/datasets/e4fb390c-b007-4af2-9ef5-9aba8d01e8fe) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.461895930000000, 0.000000000000000, 0.053967530000000 ] # a - [ 0.000000000000000, 13.355400189999999, 0.000000000000000 ] # b - [ -0.529015360000000, 0.000000000000000, 10.000737780000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.318858140000000, 0.868574490000000, 0.825086870000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.681141860000000, 0.368574490000000, 0.674913130000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.681141860000000, 0.131425510000000, 0.174913130000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.318858140000000, 0.631425510000000, 0.325086870000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.775079640000000, 0.653163740000000, 0.966805450000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.224920360000000, 0.153163740000000, 0.533194550000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.224920360000000, 0.346836260000000, 0.033194550000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.775079640000000, 0.846836260000000, 0.466805450000000 ] mass: 132.905452 - symbol: P # 9 coordinates: [ 0.268123230000000, 0.582781380000000, 0.743950140000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.731876770000000, 0.082781380000000, 0.756049860000000 ] mass: 30.973762 - symbol: P # 11 coordinates: [ 0.731876770000000, 0.417218620000000, 0.256049860000000 ] mass: 30.973762 - symbol: P # 12 coordinates: [ 0.268123230000000, 0.917218620000000, 0.243950140000000 ] mass: 30.973762 - symbol: Pd # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 - symbol: Pd # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 - symbol: Se # 15 coordinates: [ 0.806182690000000, 0.925331260000000, 0.823495740000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.193817310000000, 0.425331260000000, 0.676504260000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.193817310000000, 0.074668740000000, 0.176504260000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.806182690000000, 0.574668740000000, 0.323495740000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.266092330000000, 0.610119120000000, 0.957119890000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.733907670000000, 0.110119120000000, 0.542880110000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.733907670000000, 0.389880880000000, 0.042880110000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.266092330000000, 0.889880880000000, 0.457119890000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.023204870000000, 0.849647090000000, 0.137965440000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.976795130000000, 0.349647090000000, 0.362034560000000 ] mass: 78.960000 - symbol: Se # 25 coordinates: [ 0.976795130000000, 0.150352910000000, 0.862034560000000 ] mass: 78.960000 - symbol: Se # 26 coordinates: [ 0.023204870000000, 0.650352910000000, 0.637965440000000 ] mass: 78.960000 - symbol: Se # 27 coordinates: [ 0.519411830000000, 0.629554220000000, 0.661342340000000 ] mass: 78.960000 - symbol: Se # 28 coordinates: [ 0.480588170000000, 0.129554220000000, 0.838657660000000 ] mass: 78.960000 - symbol: Se # 29 coordinates: [ 0.480588170000000, 0.370445780000000, 0.338657660000000 ] mass: 78.960000 - symbol: Se # 30 coordinates: [ 0.519411830000000, 0.870445780000000, 0.161342340000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.133962946955654, 0.000000000000000, 0.007086322846314 ] # a* - [ 0.000000000000000, 0.074876079022234, 0.000000000000000 ] # b* - [ -0.000722911600900, 0.000000000000000, 0.099954382431493 ] # c*unit_cell: lattice: - [ 7.461895930000000, 0.000000000000000, 0.053967530000000 ] # a - [ 0.000000000000000, 13.355400189999999, 0.000000000000000 ] # b - [ -0.529015360000000, 0.000000000000000, 10.000737780000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.318858140000000, 0.868574490000000, 0.825086870000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.681141860000000, 0.368574490000000, 0.674913130000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.681141860000000, 0.131425510000000, 0.174913130000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.318858140000000, 0.631425510000000, 0.325086870000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.775079640000000, 0.653163740000000, 0.966805450000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.224920360000000, 0.153163740000000, 0.533194550000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.224920360000000, 0.346836260000000, 0.033194550000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.775079640000000, 0.846836260000000, 0.466805450000000 ] mass: 132.905452 reduced_to: 8 - symbol: P # 9 coordinates: [ 0.268123230000000, 0.582781380000000, 0.743950140000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.731876770000000, 0.082781380000000, 0.756049860000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 11 coordinates: [ 0.731876770000000, 0.417218620000000, 0.256049860000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 12 coordinates: [ 0.268123230000000, 0.917218620000000, 0.243950140000000 ] mass: 30.973762 reduced_to: 12 - symbol: Pd # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 13 - symbol: Pd # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.806182690000000, 0.925331260000000, 0.823495740000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.193817310000000, 0.425331260000000, 0.676504260000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.193817310000000, 0.074668740000000, 0.176504260000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.806182690000000, 0.574668740000000, 0.323495740000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.266092330000000, 0.610119120000000, 0.957119890000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.733907670000000, 0.110119120000000, 0.542880110000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.733907670000000, 0.389880880000000, 0.042880110000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.266092330000000, 0.889880880000000, 0.457119890000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.023204870000000, 0.849647090000000, 0.137965440000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.976795130000000, 0.349647090000000, 0.362034560000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.976795130000000, 0.150352910000000, 0.862034560000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.023204870000000, 0.650352910000000, 0.637965440000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.519411830000000, 0.629554220000000, 0.661342340000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.480588170000000, 0.129554220000000, 0.838657660000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 29 coordinates: [ 0.480588170000000, 0.370445780000000, 0.338657660000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.519411830000000, 0.870445780000000, 0.161342340000000 ] mass: 78.960000 reduced_to: 30supercell: lattice: - [ 14.923791860000000, 0.000000000000000, 0.107935060000000 ] # a - [ 0.000000000000000, 13.355400189999999, 0.000000000000000 ] # b - [ -1.058030720000000, 0.000000000000000, 20.001475559999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.159429070000000, 0.868574490000000, 0.412543435000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.659429070000000, 0.868574490000000, 0.412543435000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.159429070000000, 0.868574490000000, 0.912543435000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.659429070000000, 0.868574490000000, 0.912543435000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.340570930000000, 0.368574490000000, 0.337456565000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.840570930000000, 0.368574490000000, 0.337456565000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.340570930000000, 0.368574490000000, 0.837456565000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.840570930000000, 0.368574490000000, 0.837456565000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.340570930000000, 0.131425510000000, 0.087456565000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.840570930000000, 0.131425510000000, 0.087456565000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.340570930000000, 0.131425510000000, 0.587456565000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.840570930000000, 0.131425510000000, 0.587456565000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.159429070000000, 0.631425510000000, 0.162543435000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.659429070000000, 0.631425510000000, 0.162543435000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.159429070000000, 0.631425510000000, 0.662543435000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.659429070000000, 0.631425510000000, 0.662543435000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 17 coordinates: [ 0.387539820000000, 0.653163740000000, 0.483402725000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.887539820000000, 0.653163740000000, 0.483402725000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.387539820000000, 0.653163740000000, 0.983402725000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 20 coordinates: [ 0.887539820000000, 0.653163740000000, 0.983402725000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 21 coordinates: [ 0.112460180000000, 0.153163740000000, 0.266597275000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.612460180000000, 0.153163740000000, 0.266597275000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 23 coordinates: [ 0.112460180000000, 0.153163740000000, 0.766597275000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 24 coordinates: [ 0.612460180000000, 0.153163740000000, 0.766597275000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 25 coordinates: [ 0.112460180000000, 0.346836260000000, 0.016597275000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.612460180000000, 0.346836260000000, 0.016597275000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 27 coordinates: [ 0.112460180000000, 0.346836260000000, 0.516597275000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 28 coordinates: [ 0.612460180000000, 0.346836260000000, 0.516597275000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 29 coordinates: [ 0.387539820000000, 0.846836260000000, 0.233402725000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 30 coordinates: [ 0.887539820000000, 0.846836260000000, 0.233402725000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 31 coordinates: [ 0.387539820000000, 0.846836260000000, 0.733402725000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 32 coordinates: [ 0.887539820000000, 0.846836260000000, 0.733402725000000 ] mass: 132.905452 reduced_to: 29 - symbol: P # 33 coordinates: [ 0.134061615000000, 0.582781380000000, 0.371975070000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 34 coordinates: [ 0.634061615000000, 0.582781380000000, 0.371975070000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 35 coordinates: [ 0.134061615000000, 0.582781380000000, 0.871975070000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 36 coordinates: [ 0.634061615000000, 0.582781380000000, 0.871975070000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 37 coordinates: [ 0.365938385000000, 0.082781380000000, 0.378024930000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 38 coordinates: [ 0.865938385000000, 0.082781380000000, 0.378024930000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 39 coordinates: [ 0.365938385000000, 0.082781380000000, 0.878024930000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 40 coordinates: [ 0.865938385000000, 0.082781380000000, 0.878024930000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 41 coordinates: [ 0.365938385000000, 0.417218620000000, 0.128024930000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 42 coordinates: [ 0.865938385000000, 0.417218620000000, 0.128024930000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 43 coordinates: [ 0.365938385000000, 0.417218620000000, 0.628024930000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 44 coordinates: [ 0.865938385000000, 0.417218620000000, 0.628024930000000 ] mass: 30.973762 reduced_to: 41 - 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symbol: Pd # 54 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 53 - symbol: Pd # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 53 - symbol: Pd # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.403091345000000, 0.925331260000000, 0.411747870000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.903091345000000, 0.925331260000000, 0.411747870000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.403091345000000, 0.925331260000000, 0.911747870000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.903091345000000, 0.925331260000000, 0.911747870000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.096908655000000, 0.425331260000000, 0.338252130000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.596908655000000, 0.425331260000000, 0.338252130000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.096908655000000, 0.425331260000000, 0.838252130000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.596908655000000, 0.425331260000000, 0.838252130000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.096908655000000, 0.074668740000000, 0.088252130000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.596908655000000, 0.074668740000000, 0.088252130000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.096908655000000, 0.074668740000000, 0.588252130000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.596908655000000, 0.074668740000000, 0.588252130000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.403091345000000, 0.574668740000000, 0.161747870000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.903091345000000, 0.574668740000000, 0.161747870000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 71 coordinates: [ 0.403091345000000, 0.574668740000000, 0.661747870000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 72 coordinates: [ 0.903091345000000, 0.574668740000000, 0.661747870000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 73 coordinates: [ 0.133046165000000, 0.610119120000000, 0.478559945000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.633046165000000, 0.610119120000000, 0.478559945000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.133046165000000, 0.610119120000000, 0.978559945000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.633046165000000, 0.610119120000000, 0.978559945000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.366953835000000, 0.110119120000000, 0.271440055000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 78 coordinates: [ 0.866953835000000, 0.110119120000000, 0.271440055000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 79 coordinates: [ 0.366953835000000, 0.110119120000000, 0.771440055000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 80 coordinates: [ 0.866953835000000, 0.110119120000000, 0.771440055000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 81 coordinates: [ 0.366953835000000, 0.389880880000000, 0.021440055000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.866953835000000, 0.389880880000000, 0.021440055000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.366953835000000, 0.389880880000000, 0.521440055000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.866953835000000, 0.389880880000000, 0.521440055000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.133046165000000, 0.889880880000000, 0.228559945000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.633046165000000, 0.889880880000000, 0.228559945000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 87 coordinates: [ 0.133046165000000, 0.889880880000000, 0.728559945000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 88 coordinates: [ 0.633046165000000, 0.889880880000000, 0.728559945000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 89 coordinates: [ 0.011602435000000, 0.849647090000000, 0.068982720000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 90 coordinates: [ 0.511602435000000, 0.849647090000000, 0.068982720000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 91 coordinates: [ 0.011602435000000, 0.849647090000000, 0.568982720000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 92 coordinates: [ 0.511602435000000, 0.849647090000000, 0.568982720000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 93 coordinates: [ 0.488397565000000, 0.349647090000000, 0.181017280000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 94 coordinates: [ 0.988397565000000, 0.349647090000000, 0.181017280000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 95 coordinates: [ 0.488397565000000, 0.349647090000000, 0.681017280000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 96 coordinates: [ 0.988397565000000, 0.349647090000000, 0.681017280000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 97 coordinates: [ 0.488397565000000, 0.150352910000000, 0.431017280000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 98 coordinates: [ 0.988397565000000, 0.150352910000000, 0.431017280000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 99 coordinates: [ 0.488397565000000, 0.150352910000000, 0.931017280000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 100 coordinates: [ 0.988397565000000, 0.150352910000000, 0.931017280000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 101 coordinates: [ 0.011602435000000, 0.650352910000000, 0.318982720000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 102 coordinates: [ 0.511602435000000, 0.650352910000000, 0.318982720000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 103 coordinates: [ 0.011602435000000, 0.650352910000000, 0.818982720000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 104 coordinates: [ 0.511602435000000, 0.650352910000000, 0.818982720000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 105 coordinates: [ 0.259705915000000, 0.629554220000000, 0.330671170000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 106 coordinates: [ 0.759705915000000, 0.629554220000000, 0.330671170000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 107 coordinates: [ 0.259705915000000, 0.629554220000000, 0.830671170000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 108 coordinates: [ 0.759705915000000, 0.629554220000000, 0.830671170000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 109 coordinates: [ 0.240294085000000, 0.129554220000000, 0.419328830000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 110 coordinates: [ 0.740294085000000, 0.129554220000000, 0.419328830000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 111 coordinates: [ 0.240294085000000, 0.129554220000000, 0.919328830000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 112 coordinates: [ 0.740294085000000, 0.129554220000000, 0.919328830000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 113 coordinates: [ 0.240294085000000, 0.370445780000000, 0.169328830000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 114 coordinates: [ 0.740294085000000, 0.370445780000000, 0.169328830000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 115 coordinates: [ 0.240294085000000, 0.370445780000000, 0.669328830000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 116 coordinates: [ 0.740294085000000, 0.370445780000000, 0.669328830000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 117 coordinates: [ 0.259705915000000, 0.870445780000000, 0.080671170000000 ] mass: 78.960000 reduced_to: 117 - symbol: Se # 118 coordinates: [ 0.759705915000000, 0.870445780000000, 0.080671170000000 ] mass: 78.960000 reduced_to: 117 - symbol: Se # 119 coordinates: [ 0.259705915000000, 0.870445780000000, 0.580671170000000 ] mass: 78.960000 reduced_to: 117 - symbol: Se # 120 coordinates: [ 0.759705915000000, 0.870445780000000, 0.580671170000000 ] mass: 78.960000 reduced_to: 117born_effective_charge:- # 1 (Cs) - [ 1.209653530000000, 0.239183480000000, -0.104853000000000 ] - [ 0.058975590000000, 1.423159660000000, 0.174410720000000 ] - [ 0.076483730000000, 0.295806080000000, 1.394543900000000 ]- # 2 (Cs) - [ 1.209653530000000, -0.239183480000000, -0.104853000000000 ] - [ -0.058975590000000, 1.423159660000000, -0.174410720000000 ] - [ 0.076483730000000, -0.295806080000000, 1.394543900000000 ]- # 3 (Cs) - [ 1.209653530000000, 0.239183480000000, -0.104853000000000 ] - [ 0.058975590000000, 1.423159660000000, 0.174410720000000 ] - [ 0.076483730000000, 0.295806080000000, 1.394543900000000 ]- # 4 (Cs) - [ 1.209653530000000, -0.239183480000000, -0.104853000000000 ] - [ -0.058975590000000, 1.423159660000000, -0.174410720000000 ] - [ 0.076483730000000, -0.295806080000000, 1.394543900000000 ]- # 5 (Cs) - [ 1.487795760000000, -0.005109080000000, 0.170901430000000 ] - [ 0.057080890000000, 1.356314570000000, 0.077374070000000 ] - [ -0.048337340000000, -0.151921610000000, 1.385618690000000 ]- # 6 (Cs) - [ 1.487795760000000, 0.005109080000000, 0.170901430000000 ] - [ -0.057080890000000, 1.356314570000000, -0.077374070000000 ] - [ -0.048337340000000, 0.151921610000000, 1.385618690000000 ]- # 7 (Cs) - [ 1.487795760000000, -0.005109080000000, 0.170901430000000 ] - [ 0.057080890000000, 1.356314570000000, 0.077374070000000 ] - [ -0.048337340000000, -0.151921610000000, 1.385618690000000 ]- # 8 (Cs) - [ 1.487795760000000, 0.005109080000000, 0.170901430000000 ] - [ -0.057080890000000, 1.356314570000000, -0.077374070000000 ] - [ -0.048337340000000, 0.151921610000000, 1.385618690000000 ]- # 9 (P) - [ 2.805256430000000, 0.577183260000000, 0.359273890000000 ] - [ 0.855096560000000, 1.185275220000000, 0.675905510000000 ] - [ 0.609078210000000, 0.611670250000000, 3.087587760000000 ]- # 10 (P) - [ 2.805256430000000, -0.577183260000000, 0.359273890000000 ] - [ -0.855096560000000, 1.185275220000000, -0.675905510000000 ] - [ 0.609078210000000, -0.611670250000000, 3.087587760000000 ]- # 11 (P) - [ 2.805256430000000, 0.577183260000000, 0.359273890000000 ] - [ 0.855096560000000, 1.185275220000000, 0.675905510000000 ] - [ 0.609078210000000, 0.611670250000000, 3.087587760000000 ]- # 12 (P) - [ 2.805256430000000, -0.577183260000000, 0.359273890000000 ] - [ -0.855096560000000, 1.185275220000000, -0.675905510000000 ] - [ 0.609078210000000, -0.611670250000000, 3.087587760000000 ]- # 13 (Pd) - [ -0.343997000000000, 0.080967070000000, 0.430693740000000 ] - [ 0.209450130000000, -0.150225470000000, -0.266722460000000 ] - [ 0.152290180000000, -0.095781070000000, 0.034169690000000 ]- # 14 (Pd) - [ -0.343997000000000, -0.080967070000000, 0.430693740000000 ] - [ -0.209450130000000, -0.150225470000000, 0.266722460000000 ] - [ 0.152290180000000, 0.095781070000000, 0.034169690000000 ]- # 15 (Se) - [ -0.952947460000000, -0.012230190000000, -0.348253380000000 ] - [ 0.295017070000000, -1.127662140000000, 0.333625420000000 ] - [ -0.508856970000000, -0.260923480000000, -1.036065040000000 ]- # 16 (Se) - [ -0.952947460000000, 0.012230190000000, -0.348253380000000 ] - [ -0.295017070000000, -1.127662140000000, -0.333625420000000 ] - [ -0.508856970000000, 0.260923480000000, -1.036065040000000 ]- # 17 (Se) - [ -0.952947460000000, -0.012230190000000, -0.348253380000000 ] - [ 0.295017070000000, -1.127662140000000, 0.333625420000000 ] - [ -0.508856970000000, -0.260923480000000, -1.036065040000000 ]- # 18 (Se) - [ -0.952947460000000, 0.012230190000000, -0.348253380000000 ] - [ -0.295017070000000, -1.127662140000000, -0.333625420000000 ] - [ -0.508856970000000, 0.260923480000000, -1.036065040000000 ]- # 19 (Se) - [ -0.997244510000000, -0.143825370000000, -0.037738930000000 ] - [ -0.156387210000000, -0.790244660000000, -0.383609310000000 ] - [ -0.008533840000000, -0.141241330000000, -2.674983340000000 ]- # 20 (Se) - [ -0.997244510000000, 0.143825370000000, -0.037738930000000 ] - [ 0.156387210000000, -0.790244660000000, 0.383609310000000 ] - [ -0.008533840000000, 0.141241330000000, -2.674983340000000 ]- # 21 (Se) - [ -0.997244510000000, -0.143825370000000, -0.037738930000000 ] - [ -0.156387210000000, -0.790244660000000, -0.383609310000000 ] - [ -0.008533840000000, -0.141241330000000, -2.674983340000000 ]- # 22 (Se) - [ -0.997244510000000, 0.143825370000000, -0.037738930000000 ] - [ 0.156387210000000, -0.790244660000000, 0.383609310000000 ] - [ -0.008533840000000, 0.141241330000000, -2.674983340000000 ]- # 23 (Se) - [ -1.375885070000000, -0.185436280000000, -0.695254540000000 ] - [ -0.213777570000000, -0.979070940000000, 0.151185900000000 ] - [ -0.160674380000000, 0.415612220000000, -0.975110430000000 ]- # 24 (Se) - [ -1.375885070000000, 0.185436280000000, -0.695254540000000 ] - [ 0.213777570000000, -0.979070940000000, -0.151185900000000 ] - [ -0.160674380000000, -0.415612220000000, -0.975110430000000 ]- # 25 (Se) - [ -1.375885070000000, -0.185436280000000, -0.695254540000000 ] - [ -0.213777570000000, -0.979070940000000, 0.151185900000000 ] - [ -0.160674380000000, 0.415612220000000, -0.975110430000000 ]- # 26 (Se) - [ -1.375885070000000, 0.185436280000000, -0.695254540000000 ] - [ 0.213777570000000, -0.979070940000000, -0.151185900000000 ] - [ -0.160674380000000, -0.415612220000000, -0.975110430000000 ]- # 27 (Se) - [ -2.004630200000000, -0.433682040000000, 0.440577650000000 ] - [ -0.552014690000000, -0.992658990000000, 0.136056020000000 ] - [ -0.035304510000000, 0.126053890000000, -1.198676390000000 ]- # 28 (Se) - [ -2.004630200000000, 0.433682040000000, 0.440577650000000 ] - [ 0.552014690000000, -0.992658990000000, -0.136056020000000 ] - [ -0.035304510000000, -0.126053890000000, -1.198676390000000 ]- # 29 (Se) - [ -2.004630200000000, -0.433682040000000, 0.440577650000000 ] - [ -0.552014690000000, -0.992658990000000, 0.136056020000000 ] - [ -0.035304510000000, 0.126053890000000, -1.198676390000000 ]- # 30 (Se) - [ -2.004630200000000, 0.433682040000000, 0.440577650000000 ] - [ 0.552014690000000, -0.992658990000000, -0.136056020000000 ] - [ -0.035304510000000, -0.126053890000000, -1.198676390000000 ]dielectric_constant: - [ 5.282025530000000, 0.000000000000000, 0.510114590000000 ] - [ 0.000000000000000, 4.589432070000000, 0.000000000000000 ] - [ 0.510113350000000, 0.000000000000000, 5.272472310000000 ]displacements:- atom: 1 displacement: [ 0.0099997384711074, 0.0000000000000000, 0.0000723222611243 ] forces: - [ -0.0147734500000000, -0.0034881600000000, 0.0022459900000000 ] - [ -0.0013000000000000, -0.0033963300000000, 0.0015529500000000 ] - [ -0.0017475700000000, -0.0034415300000000, 0.0015709500000000 ] - [ -0.0017209800000000, -0.0034243900000000, 0.0016065600000000 ] - [ 0.0017866800000000, -0.0032973700000000, -0.0016695600000000 ] - [ 0.0017978000000000, -0.0035813600000000, -0.0015505500000000 ] - 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