# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/aede57e3-7149-4084-a4c5-13d8d6109ef8/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 CdSi(CuS2)2 / Pmn2_1 (31) / materials id 6449](https://mdr.nims.go.jp/datasets/1a875599-fbba-49d6-bffd-bc8dc17d17de) ## 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: "Pmn2_1" number: 31 Hall_symbol: "P 2ac -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.544077610000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.382774800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.189546870000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.500000000000000, 0.680455690000000, 0.122849880000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.000000000000000, 0.319544310000000, 0.622849880000000 ] mass: 28.085500 - symbol: S # 3 coordinates: [ 0.500000000000000, 0.355019420000000, 0.034031460000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.500000000000000, 0.710820020000000, 0.468599240000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.000000000000000, 0.289179980000000, 0.968599240000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.225650620000000, 0.157375780000000, 0.493778950000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.774349380000000, 0.157375780000000, 0.493778950000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.725650620000000, 0.842624220000000, 0.993778950000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.000000000000000, 0.644980580000000, 0.534031460000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.274349380000000, 0.842624220000000, 0.993778950000000 ] mass: 32.065000 - symbol: Cu # 11 coordinates: [ 0.748201850000000, 0.175160180000000, 0.129914680000000 ] mass: 63.546000 - symbol: Cu # 12 coordinates: [ 0.751798150000000, 0.824839820000000, 0.629914680000000 ] mass: 63.546000 - symbol: Cu # 13 coordinates: [ 0.251798150000000, 0.175160180000000, 0.129914680000000 ] mass: 63.546000 - symbol: Cu # 14 coordinates: [ 0.248201850000000, 0.824839820000000, 0.629914680000000 ] mass: 63.546000 - symbol: Cd # 15 coordinates: [ 0.000000000000000, 0.651652990000000, 0.127132130000000 ] mass: 112.411000 - symbol: Cd # 16 coordinates: [ 0.500000000000000, 0.348347010000000, 0.627132130000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ 0.132554309711032, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.156671672013244, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.161562715494874 ] # c*unit_cell: lattice: - [ 7.544077610000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.382774800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.189546870000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.500000000000000, 0.680455690000000, 0.122849880000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.000000000000000, 0.319544310000000, 0.622849880000000 ] mass: 28.085500 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.500000000000000, 0.355019420000000, 0.034031460000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.500000000000000, 0.710820020000000, 0.468599240000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.000000000000000, 0.289179980000000, 0.968599240000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.225650620000000, 0.157375780000000, 0.493778950000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.774349380000000, 0.157375780000000, 0.493778950000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.725650620000000, 0.842624220000000, 0.993778950000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.000000000000000, 0.644980580000000, 0.534031460000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.274349380000000, 0.842624220000000, 0.993778950000000 ] mass: 32.065000 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.748201850000000, 0.175160180000000, 0.129914680000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 12 coordinates: [ 0.751798150000000, 0.824839820000000, 0.629914680000000 ] mass: 63.546000 reduced_to: 12 - symbol: Cu # 13 coordinates: [ 0.251798150000000, 0.175160180000000, 0.129914680000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.248201850000000, 0.824839820000000, 0.629914680000000 ] mass: 63.546000 reduced_to: 14 - symbol: Cd # 15 coordinates: [ 0.000000000000000, 0.651652990000000, 0.127132130000000 ] mass: 112.411000 reduced_to: 15 - symbol: Cd # 16 coordinates: [ 0.500000000000000, 0.348347010000000, 0.627132130000000 ] mass: 112.411000 reduced_to: 16supercell: lattice: - [ 15.088155220000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.765549600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.379093740000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.250000000000000, 0.340227845000000, 0.061424940000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.750000000000000, 0.340227845000000, 0.061424940000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.250000000000000, 0.840227845000000, 0.061424940000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.750000000000000, 0.840227845000000, 0.061424940000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.250000000000000, 0.340227845000000, 0.561424940000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.750000000000000, 0.340227845000000, 0.561424940000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 7 coordinates: [ 0.250000000000000, 0.840227845000000, 0.561424940000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 8 coordinates: [ 0.750000000000000, 0.840227845000000, 0.561424940000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 9 coordinates: [ 0.000000000000000, 0.159772155000000, 0.311424940000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.500000000000000, 0.159772155000000, 0.311424940000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.000000000000000, 0.659772155000000, 0.311424940000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 12 coordinates: [ 0.500000000000000, 0.659772155000000, 0.311424940000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 13 coordinates: [ 0.000000000000000, 0.159772155000000, 0.811424940000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 14 coordinates: [ 0.500000000000000, 0.159772155000000, 0.811424940000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 15 coordinates: [ 0.000000000000000, 0.659772155000000, 0.811424940000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 16 coordinates: [ 0.500000000000000, 0.659772155000000, 0.811424940000000 ] mass: 28.085500 reduced_to: 9 - symbol: S # 17 coordinates: [ 0.250000000000000, 0.177509710000000, 0.017015730000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.750000000000000, 0.177509710000000, 0.017015730000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.250000000000000, 0.677509710000000, 0.017015730000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 20 coordinates: [ 0.750000000000000, 0.677509710000000, 0.017015730000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 21 coordinates: [ 0.250000000000000, 0.177509710000000, 0.517015730000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 22 coordinates: [ 0.750000000000000, 0.177509710000000, 0.517015730000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 23 coordinates: [ 0.250000000000000, 0.677509710000000, 0.517015730000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 24 coordinates: [ 0.750000000000000, 0.677509710000000, 0.517015730000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 25 coordinates: [ 0.250000000000000, 0.355410010000000, 0.234299620000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.750000000000000, 0.355410010000000, 0.234299620000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.250000000000000, 0.855410010000000, 0.234299620000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.750000000000000, 0.855410010000000, 0.234299620000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 29 coordinates: [ 0.250000000000000, 0.355410010000000, 0.734299620000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 30 coordinates: [ 0.750000000000000, 0.355410010000000, 0.734299620000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 31 coordinates: [ 0.250000000000000, 0.855410010000000, 0.734299620000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 32 coordinates: [ 0.750000000000000, 0.855410010000000, 0.734299620000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 33 coordinates: [ 0.000000000000000, 0.144589990000000, 0.484299620000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.500000000000000, 0.144589990000000, 0.484299620000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.000000000000000, 0.644589990000000, 0.484299620000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.500000000000000, 0.644589990000000, 0.484299620000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.000000000000000, 0.144589990000000, 0.984299620000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 38 coordinates: [ 0.500000000000000, 0.144589990000000, 0.984299620000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 39 coordinates: [ 0.000000000000000, 0.644589990000000, 0.984299620000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 40 coordinates: [ 0.500000000000000, 0.644589990000000, 0.984299620000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 41 coordinates: [ 0.112825310000000, 0.078687890000000, 0.246889475000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.612825310000000, 0.078687890000000, 0.246889475000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.112825310000000, 0.578687890000000, 0.246889475000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.612825310000000, 0.578687890000000, 0.246889475000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.112825310000000, 0.078687890000000, 0.746889475000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 46 coordinates: [ 0.612825310000000, 0.078687890000000, 0.746889475000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 47 coordinates: [ 0.112825310000000, 0.578687890000000, 0.746889475000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 48 coordinates: [ 0.612825310000000, 0.578687890000000, 0.746889475000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 49 coordinates: [ 0.387174690000000, 0.078687890000000, 0.246889475000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.887174690000000, 0.078687890000000, 0.246889475000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.387174690000000, 0.578687890000000, 0.246889475000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.887174690000000, 0.578687890000000, 0.246889475000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.387174690000000, 0.078687890000000, 0.746889475000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 54 coordinates: [ 0.887174690000000, 0.078687890000000, 0.746889475000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 55 coordinates: [ 0.387174690000000, 0.578687890000000, 0.746889475000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 56 coordinates: [ 0.887174690000000, 0.578687890000000, 0.746889475000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 57 coordinates: [ 0.362825310000000, 0.421312110000000, 0.496889475000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.862825310000000, 0.421312110000000, 0.496889475000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.362825310000000, 0.921312110000000, 0.496889475000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.862825310000000, 0.921312110000000, 0.496889475000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.362825310000000, 0.421312110000000, 0.996889475000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 62 coordinates: [ 0.862825310000000, 0.421312110000000, 0.996889475000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 63 coordinates: [ 0.362825310000000, 0.921312110000000, 0.996889475000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 64 coordinates: [ 0.862825310000000, 0.921312110000000, 0.996889475000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 65 coordinates: [ 0.000000000000000, 0.322490290000000, 0.267015730000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.500000000000000, 0.322490290000000, 0.267015730000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.000000000000000, 0.822490290000000, 0.267015730000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.500000000000000, 0.822490290000000, 0.267015730000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.000000000000000, 0.322490290000000, 0.767015730000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 70 coordinates: [ 0.500000000000000, 0.322490290000000, 0.767015730000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 71 coordinates: [ 0.000000000000000, 0.822490290000000, 0.767015730000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 72 coordinates: [ 0.500000000000000, 0.822490290000000, 0.767015730000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 73 coordinates: [ 0.137174690000000, 0.421312110000000, 0.496889475000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.637174690000000, 0.421312110000000, 0.496889475000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.137174690000000, 0.921312110000000, 0.496889475000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.637174690000000, 0.921312110000000, 0.496889475000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.137174690000000, 0.421312110000000, 0.996889475000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 78 coordinates: [ 0.637174690000000, 0.421312110000000, 0.996889475000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 79 coordinates: [ 0.137174690000000, 0.921312110000000, 0.996889475000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 80 coordinates: [ 0.637174690000000, 0.921312110000000, 0.996889475000000 ] mass: 32.065000 reduced_to: 73 - symbol: Cu # 81 coordinates: [ 0.374100925000000, 0.087580090000000, 0.064957340000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 82 coordinates: [ 0.874100925000000, 0.087580090000000, 0.064957340000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 83 coordinates: [ 0.374100925000000, 0.587580090000000, 0.064957340000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 84 coordinates: [ 0.874100925000000, 0.587580090000000, 0.064957340000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 85 coordinates: [ 0.374100925000000, 0.087580090000000, 0.564957340000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 86 coordinates: [ 0.874100925000000, 0.087580090000000, 0.564957340000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 87 coordinates: [ 0.374100925000000, 0.587580090000000, 0.564957340000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 88 coordinates: [ 0.874100925000000, 0.587580090000000, 0.564957340000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 89 coordinates: [ 0.375899075000000, 0.412419910000000, 0.314957340000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 90 coordinates: [ 0.875899075000000, 0.412419910000000, 0.314957340000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 91 coordinates: [ 0.375899075000000, 0.912419910000000, 0.314957340000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 92 coordinates: [ 0.875899075000000, 0.912419910000000, 0.314957340000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 93 coordinates: [ 0.375899075000000, 0.412419910000000, 0.814957340000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 94 coordinates: [ 0.875899075000000, 0.412419910000000, 0.814957340000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 95 coordinates: [ 0.375899075000000, 0.912419910000000, 0.814957340000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 96 coordinates: [ 0.875899075000000, 0.912419910000000, 0.814957340000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 97 coordinates: [ 0.125899075000000, 0.087580090000000, 0.064957340000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 98 coordinates: [ 0.625899075000000, 0.087580090000000, 0.064957340000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 99 coordinates: [ 0.125899075000000, 0.587580090000000, 0.064957340000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 100 coordinates: [ 0.625899075000000, 0.587580090000000, 0.064957340000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 101 coordinates: [ 0.125899075000000, 0.087580090000000, 0.564957340000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 102 coordinates: [ 0.625899075000000, 0.087580090000000, 0.564957340000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 103 coordinates: [ 0.125899075000000, 0.587580090000000, 0.564957340000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 104 coordinates: [ 0.625899075000000, 0.587580090000000, 0.564957340000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 105 coordinates: [ 0.124100925000000, 0.412419910000000, 0.314957340000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 106 coordinates: [ 0.624100925000000, 0.412419910000000, 0.314957340000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 107 coordinates: [ 0.124100925000000, 0.912419910000000, 0.314957340000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 108 coordinates: [ 0.624100925000000, 0.912419910000000, 0.314957340000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 109 coordinates: [ 0.124100925000000, 0.412419910000000, 0.814957340000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 110 coordinates: [ 0.624100925000000, 0.412419910000000, 0.814957340000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 111 coordinates: [ 0.124100925000000, 0.912419910000000, 0.814957340000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 112 coordinates: [ 0.624100925000000, 0.912419910000000, 0.814957340000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cd # 113 coordinates: [ 0.000000000000000, 0.325826495000000, 0.063566065000000 ] mass: 112.411000 reduced_to: 113 - symbol: Cd # 114 coordinates: [ 0.500000000000000, 0.325826495000000, 0.063566065000000 ] mass: 112.411000 reduced_to: 113 - symbol: Cd # 115 coordinates: [ 0.000000000000000, 0.825826495000000, 0.063566065000000 ] mass: 112.411000 reduced_to: 113 - symbol: Cd # 116 coordinates: [ 0.500000000000000, 0.825826495000000, 0.063566065000000 ] mass: 112.411000 reduced_to: 113 - symbol: Cd # 117 coordinates: [ 0.000000000000000, 0.325826495000000, 0.563566065000000 ] mass: 112.411000 reduced_to: 113 - symbol: Cd # 118 coordinates: [ 0.500000000000000, 0.325826495000000, 0.563566065000000 ] mass: 112.411000 reduced_to: 113 - symbol: Cd # 119 coordinates: [ 0.000000000000000, 0.825826495000000, 0.563566065000000 ] mass: 112.411000 reduced_to: 113 - symbol: Cd # 120 coordinates: [ 0.500000000000000, 0.825826495000000, 0.563566065000000 ] mass: 112.411000 reduced_to: 113 - symbol: Cd # 121 coordinates: [ 0.250000000000000, 0.174173505000000, 0.313566065000000 ] mass: 112.411000 reduced_to: 121 - symbol: Cd # 122 coordinates: [ 0.750000000000000, 0.174173505000000, 0.313566065000000 ] mass: 112.411000 reduced_to: 121 - symbol: Cd # 123 coordinates: [ 0.250000000000000, 0.674173505000000, 0.313566065000000 ] mass: 112.411000 reduced_to: 121 - symbol: Cd # 124 coordinates: [ 0.750000000000000, 0.674173505000000, 0.313566065000000 ] mass: 112.411000 reduced_to: 121 - symbol: Cd # 125 coordinates: [ 0.250000000000000, 0.174173505000000, 0.813566065000000 ] mass: 112.411000 reduced_to: 121 - symbol: Cd # 126 coordinates: [ 0.750000000000000, 0.174173505000000, 0.813566065000000 ] mass: 112.411000 reduced_to: 121 - symbol: Cd # 127 coordinates: [ 0.250000000000000, 0.674173505000000, 0.813566065000000 ] mass: 112.411000 reduced_to: 121 - symbol: Cd # 128 coordinates: [ 0.750000000000000, 0.674173505000000, 0.813566065000000 ] mass: 112.411000 reduced_to: 121born_effective_charge:- # 1 (Si) - [ 2.733157840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.702574000000000, -0.176716560000000 ] - [ 0.000000000000000, 0.108271350000000, 2.951731830000000 ]- # 2 (Si) - [ 2.733157840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.702574000000000, 0.176716560000000 ] - [ 0.000000000000000, -0.108271350000000, 2.951731830000000 ]- # 3 (S) - [ -0.872302790000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.155936650000000, -0.519420290000000 ] - [ 0.000000000000000, -0.512228740000000, -1.978603350000000 ]- # 4 (S) - [ -0.839358540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.529773160000000, 0.237988870000000 ] - [ 0.000000000000000, 0.304785890000000, -2.522617210000000 ]- # 5 (S) - [ -0.839358540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.529773160000000, -0.237988870000000 ] - [ 0.000000000000000, -0.304785890000000, -2.522617210000000 ]- # 6 (S) - [ -2.452518520000000, 0.290894950000000, 0.228984940000000 ] - [ 0.159837770000000, -1.211960560000000, -0.271819900000000 ] - [ 0.202614430000000, -0.241522150000000, -1.171529050000000 ]- # 7 (S) - [ -2.452518520000000, -0.290894950000000, -0.228984940000000 ] - [ -0.159837770000000, -1.211960560000000, -0.271819900000000 ] - [ -0.202614430000000, -0.241522150000000, -1.171529050000000 ]- # 8 (S) - [ -2.452518520000000, -0.290894950000000, 0.228984940000000 ] - [ -0.159837770000000, -1.211960560000000, 0.271819900000000 ] - [ 0.202614430000000, 0.241522150000000, -1.171529050000000 ]- # 9 (S) - [ -0.872302790000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.155936650000000, 0.519420290000000 ] - [ 0.000000000000000, 0.512228740000000, -1.978603350000000 ]- # 10 (S) - [ -2.452518520000000, 0.290894950000000, -0.228984940000000 ] - [ 0.159837770000000, -1.211960560000000, 0.271819900000000 ] - [ -0.202614430000000, 0.241522150000000, -1.171529050000000 ]- # 11 (Cu) - [ 0.718522250000000, -0.089701840000000, -0.070260140000000 ] - [ 0.011442890000000, 0.682200360000000, -0.012697960000000 ] - [ 0.078194410000000, 0.093650730000000, 0.761590630000000 ]- # 12 (Cu) - [ 0.718522250000000, -0.089701840000000, 0.070260140000000 ] - [ 0.011442890000000, 0.682200360000000, 0.012697960000000 ] - [ -0.078194410000000, -0.093650730000000, 0.761590630000000 ]- # 13 (Cu) - 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