# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/876f4ff8-eeff-4743-a59a-5c2c6c7fd963/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 SmCuS2 / P2_1/c (14) / materials id 5081](https://mdr.nims.go.jp/datasets/26bdd8ef-f50d-4c01-ad86-51ec918ad322) ## 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, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.317547050000000, 0.000000000000000, 0.007816030000000 ] # a - [ 0.000000000000000, 7.032190240000000, 0.000000000000000 ] # b - [ -0.859469950000000, 0.000000000000000, 6.663172020000000 ] # c points: - symbol: S # 1 coordinates: [ 0.916142850000000, 0.275512030000000, 0.500597050000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.083857150000000, 0.775512030000000, 0.999402950000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.083857150000000, 0.724487970000000, 0.499402950000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.916142850000000, 0.224487970000000, 0.000597050000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.595466260000000, 0.889475110000000, 0.278145480000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.595466260000000, 0.610524890000000, 0.778145480000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.404533740000000, 0.110524890000000, 0.721854520000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.404533740000000, 0.389475110000000, 0.221854520000000 ] mass: 32.065000 - symbol: Cu # 9 coordinates: [ 0.572112370000000, 0.336388480000000, 0.550663030000000 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.427887630000000, 0.663611520000000, 0.449336970000000 ] mass: 63.546000 - symbol: Cu # 11 coordinates: [ 0.427887630000000, 0.836388480000000, 0.949336970000000 ] mass: 63.546000 - symbol: Cu # 12 coordinates: [ 0.572112370000000, 0.163611520000000, 0.050663030000000 ] mass: 63.546000 - symbol: Sm # 13 coordinates: [ 0.191083190000000, 0.049433040000000, 0.301341750000000 ] mass: 150.360000 - symbol: Sm # 14 coordinates: [ 0.808916810000000, 0.549433040000000, 0.198658250000000 ] mass: 150.360000 - symbol: Sm # 15 coordinates: [ 0.808916810000000, 0.950566960000000, 0.698658250000000 ] mass: 150.360000 - symbol: Sm # 16 coordinates: [ 0.191083190000000, 0.450566960000000, 0.801341750000000 ] mass: 150.360000 reciprocal_lattice: # without 2pi - [ 0.158264027836012, 0.000000000000000, 0.020414177464237 ] # a* - [ 0.000000000000000, 0.142203206379695, 0.000000000000000 ] # b* - [ -0.000185646773905, 0.000000000000000, 0.150054724562929 ] # c*unit_cell: lattice: - [ 6.317547050000000, 0.000000000000000, 0.007816030000000 ] # a - [ 0.000000000000000, 7.032190240000000, 0.000000000000000 ] # b - [ -0.859469950000000, 0.000000000000000, 6.663172020000000 ] # c points: - symbol: S # 1 coordinates: [ 0.916142850000000, 0.275512030000000, 0.500597050000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.083857150000000, 0.775512030000000, 0.999402950000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.083857150000000, 0.724487970000000, 0.499402950000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.916142850000000, 0.224487970000000, 0.000597050000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.595466260000000, 0.889475110000000, 0.278145480000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.595466260000000, 0.610524890000000, 0.778145480000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.404533740000000, 0.110524890000000, 0.721854520000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.404533740000000, 0.389475110000000, 0.221854520000000 ] mass: 32.065000 reduced_to: 8 - symbol: Cu # 9 coordinates: [ 0.572112370000000, 0.336388480000000, 0.550663030000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.427887630000000, 0.663611520000000, 0.449336970000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.427887630000000, 0.836388480000000, 0.949336970000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 12 coordinates: [ 0.572112370000000, 0.163611520000000, 0.050663030000000 ] mass: 63.546000 reduced_to: 12 - symbol: Sm # 13 coordinates: [ 0.191083190000000, 0.049433040000000, 0.301341750000000 ] mass: 150.360000 reduced_to: 13 - symbol: Sm # 14 coordinates: [ 0.808916810000000, 0.549433040000000, 0.198658250000000 ] mass: 150.360000 reduced_to: 14 - symbol: Sm # 15 coordinates: [ 0.808916810000000, 0.950566960000000, 0.698658250000000 ] mass: 150.360000 reduced_to: 15 - symbol: Sm # 16 coordinates: [ 0.191083190000000, 0.450566960000000, 0.801341750000000 ] mass: 150.360000 reduced_to: 16supercell: lattice: - [ 12.635094100000000, 0.000000000000000, 0.015632060000000 ] # a - [ 0.000000000000000, 14.064380480000001, 0.000000000000000 ] # b - [ -1.718939900000000, 0.000000000000000, 13.326344040000000 ] # c points: - symbol: S # 1 coordinates: [ 0.458071425000000, 0.137756015000000, 0.250298525000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.958071425000000, 0.137756015000000, 0.250298525000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.458071425000000, 0.637756015000000, 0.250298525000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.958071425000000, 0.637756015000000, 0.250298525000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.458071425000000, 0.137756015000000, 0.750298525000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.958071425000000, 0.137756015000000, 0.750298525000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 7 coordinates: [ 0.458071425000000, 0.637756015000000, 0.750298525000000 ] mass: 32.065000 reduced_to: 1 - 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symbol: S # 62 coordinates: [ 0.702266870000000, 0.194737555000000, 0.610927260000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 63 coordinates: [ 0.202266870000000, 0.694737555000000, 0.610927260000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 64 coordinates: [ 0.702266870000000, 0.694737555000000, 0.610927260000000 ] mass: 32.065000 reduced_to: 57 - symbol: Cu # 65 coordinates: [ 0.286056185000000, 0.168194240000000, 0.275331515000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 66 coordinates: [ 0.786056185000000, 0.168194240000000, 0.275331515000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 67 coordinates: [ 0.286056185000000, 0.668194240000000, 0.275331515000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 68 coordinates: [ 0.786056185000000, 0.668194240000000, 0.275331515000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 69 coordinates: [ 0.286056185000000, 0.168194240000000, 0.775331515000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 70 coordinates: [ 0.786056185000000, 0.168194240000000, 0.775331515000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 71 coordinates: [ 0.286056185000000, 0.668194240000000, 0.775331515000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 72 coordinates: [ 0.786056185000000, 0.668194240000000, 0.775331515000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 73 coordinates: [ 0.213943815000000, 0.331805760000000, 0.224668485000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 74 coordinates: [ 0.713943815000000, 0.331805760000000, 0.224668485000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 75 coordinates: [ 0.213943815000000, 0.831805760000000, 0.224668485000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 76 coordinates: [ 0.713943815000000, 0.831805760000000, 0.224668485000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 77 coordinates: [ 0.213943815000000, 0.331805760000000, 0.724668485000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 78 coordinates: [ 0.713943815000000, 0.331805760000000, 0.724668485000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 79 coordinates: [ 0.213943815000000, 0.831805760000000, 0.724668485000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 80 coordinates: [ 0.713943815000000, 0.831805760000000, 0.724668485000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 81 coordinates: [ 0.213943815000000, 0.418194240000000, 0.474668485000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 82 coordinates: [ 0.713943815000000, 0.418194240000000, 0.474668485000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 83 coordinates: [ 0.213943815000000, 0.918194240000000, 0.474668485000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 84 coordinates: [ 0.713943815000000, 0.918194240000000, 0.474668485000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 85 coordinates: [ 0.213943815000000, 0.418194240000000, 0.974668485000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 86 coordinates: [ 0.713943815000000, 0.418194240000000, 0.974668485000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 87 coordinates: [ 0.213943815000000, 0.918194240000000, 0.974668485000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 88 coordinates: [ 0.713943815000000, 0.918194240000000, 0.974668485000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 89 coordinates: [ 0.286056185000000, 0.081805760000000, 0.025331515000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 90 coordinates: [ 0.786056185000000, 0.081805760000000, 0.025331515000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 91 coordinates: [ 0.286056185000000, 0.581805760000000, 0.025331515000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 92 coordinates: [ 0.786056185000000, 0.581805760000000, 0.025331515000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 93 coordinates: [ 0.286056185000000, 0.081805760000000, 0.525331515000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 94 coordinates: [ 0.786056185000000, 0.081805760000000, 0.525331515000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 95 coordinates: [ 0.286056185000000, 0.581805760000000, 0.525331515000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 96 coordinates: [ 0.786056185000000, 0.581805760000000, 0.525331515000000 ] mass: 63.546000 reduced_to: 89 - symbol: Sm # 97 coordinates: [ 0.095541595000000, 0.024716520000000, 0.150670875000000 ] mass: 150.360000 reduced_to: 97 - symbol: Sm # 98 coordinates: [ 0.595541595000000, 0.024716520000000, 0.150670875000000 ] mass: 150.360000 reduced_to: 97 - symbol: Sm # 99 coordinates: [ 0.095541595000000, 0.524716520000000, 0.150670875000000 ] mass: 150.360000 reduced_to: 97 - symbol: Sm # 100 coordinates: [ 0.595541595000000, 0.524716520000000, 0.150670875000000 ] mass: 150.360000 reduced_to: 97 - symbol: Sm # 101 coordinates: [ 0.095541595000000, 0.024716520000000, 0.650670875000000 ] mass: 150.360000 reduced_to: 97 - symbol: Sm # 102 coordinates: [ 0.595541595000000, 0.024716520000000, 0.650670875000000 ] mass: 150.360000 reduced_to: 97 - symbol: Sm # 103 coordinates: [ 0.095541595000000, 0.524716520000000, 0.650670875000000 ] mass: 150.360000 reduced_to: 97 - symbol: Sm # 104 coordinates: [ 0.595541595000000, 0.524716520000000, 0.650670875000000 ] mass: 150.360000 reduced_to: 97 - symbol: Sm # 105 coordinates: [ 0.404458405000000, 0.274716520000000, 0.099329125000000 ] mass: 150.360000 reduced_to: 105 - symbol: Sm # 106 coordinates: [ 0.904458405000000, 0.274716520000000, 0.099329125000000 ] mass: 150.360000 reduced_to: 105 - symbol: Sm # 107 coordinates: [ 0.404458405000000, 0.774716520000000, 0.099329125000000 ] mass: 150.360000 reduced_to: 105 - symbol: Sm # 108 coordinates: [ 0.904458405000000, 0.774716520000000, 0.099329125000000 ] mass: 150.360000 reduced_to: 105 - symbol: Sm # 109 coordinates: [ 0.404458405000000, 0.274716520000000, 0.599329125000000 ] mass: 150.360000 reduced_to: 105 - symbol: Sm # 110 coordinates: [ 0.904458405000000, 0.274716520000000, 0.599329125000000 ] mass: 150.360000 reduced_to: 105 - symbol: Sm # 111 coordinates: [ 0.404458405000000, 0.774716520000000, 0.599329125000000 ] mass: 150.360000 reduced_to: 105 - symbol: Sm # 112 coordinates: [ 0.904458405000000, 0.774716520000000, 0.599329125000000 ] mass: 150.360000 reduced_to: 105 - symbol: Sm # 113 coordinates: [ 0.404458405000000, 0.475283480000000, 0.349329125000000 ] mass: 150.360000 reduced_to: 113 - symbol: Sm # 114 coordinates: [ 0.904458405000000, 0.475283480000000, 0.349329125000000 ] mass: 150.360000 reduced_to: 113 - symbol: Sm # 115 coordinates: [ 0.404458405000000, 0.975283480000000, 0.349329125000000 ] mass: 150.360000 reduced_to: 113 - symbol: Sm # 116 coordinates: [ 0.904458405000000, 0.975283480000000, 0.349329125000000 ] mass: 150.360000 reduced_to: 113 - symbol: Sm # 117 coordinates: [ 0.404458405000000, 0.475283480000000, 0.849329125000000 ] mass: 150.360000 reduced_to: 113 - symbol: Sm # 118 coordinates: [ 0.904458405000000, 0.475283480000000, 0.849329125000000 ] mass: 150.360000 reduced_to: 113 - symbol: Sm # 119 coordinates: [ 0.404458405000000, 0.975283480000000, 0.849329125000000 ] mass: 150.360000 reduced_to: 113 - symbol: Sm # 120 coordinates: [ 0.904458405000000, 0.975283480000000, 0.849329125000000 ] mass: 150.360000 reduced_to: 113 - symbol: Sm # 121 coordinates: [ 0.095541595000000, 0.225283480000000, 0.400670875000000 ] mass: 150.360000 reduced_to: 121 - symbol: Sm # 122 coordinates: [ 0.595541595000000, 0.225283480000000, 0.400670875000000 ] mass: 150.360000 reduced_to: 121 - symbol: Sm # 123 coordinates: [ 0.095541595000000, 0.725283480000000, 0.400670875000000 ] mass: 150.360000 reduced_to: 121 - symbol: Sm # 124 coordinates: [ 0.595541595000000, 0.725283480000000, 0.400670875000000 ] mass: 150.360000 reduced_to: 121 - symbol: Sm # 125 coordinates: [ 0.095541595000000, 0.225283480000000, 0.900670875000000 ] mass: 150.360000 reduced_to: 121 - symbol: Sm # 126 coordinates: [ 0.595541595000000, 0.225283480000000, 0.900670875000000 ] mass: 150.360000 reduced_to: 121 - symbol: Sm # 127 coordinates: [ 0.095541595000000, 0.725283480000000, 0.900670875000000 ] mass: 150.360000 reduced_to: 121 - symbol: Sm # 128 coordinates: [ 0.595541595000000, 0.725283480000000, 0.900670875000000 ] mass: 150.360000 reduced_to: 121born_effective_charge:- # 1 (S) - [ -2.329797240000000, 0.079485430000000, 0.179554090000000 ] - [ 0.048250830000000, -2.870809140000000, 0.189851830000000 ] - [ -0.013160090000000, 0.285546140000000, -2.318890000000000 ]- # 2 (S) - [ -2.329797240000000, -0.079485430000000, 0.179554090000000 ] - [ -0.048250830000000, -2.870809140000000, -0.189851830000000 ] - [ -0.013160090000000, -0.285546140000000, -2.318890000000000 ]- # 3 (S) - [ -2.329797240000000, 0.079485430000000, 0.179554090000000 ] - [ 0.048250830000000, -2.870809140000000, 0.189851830000000 ] - [ -0.013160090000000, 0.285546140000000, -2.318890000000000 ]- # 4 (S) - [ -2.329797240000000, -0.079485430000000, 0.179554090000000 ] - [ -0.048250830000000, -2.870809140000000, -0.189851830000000 ] - [ -0.013160090000000, -0.285546140000000, -2.318890000000000 ]- # 5 (S) - [ -2.202143990000000, 0.440890560000000, -0.278792590000000 ] - [ 0.627276710000000, -2.488881370000000, -0.097132540000000 ] - [ -0.106177030000000, -0.182031390000000, -2.626059540000000 ]- # 6 (S) - [ -2.202143990000000, -0.440890560000000, -0.278792590000000 ] - [ -0.627276710000000, -2.488881370000000, 0.097132540000000 ] - [ -0.106177030000000, 0.182031390000000, -2.626059540000000 ]- # 7 (S) - [ -2.202143990000000, 0.440890560000000, -0.278792590000000 ] - [ 0.627276710000000, -2.488881370000000, -0.097132540000000 ] - [ -0.106177030000000, -0.182031390000000, -2.626059540000000 ]- # 8 (S) - [ -2.202143990000000, -0.440890560000000, -0.278792590000000 ] - [ -0.627276710000000, -2.488881370000000, 0.097132540000000 ] - [ -0.106177030000000, 0.182031390000000, -2.626059540000000 ]- # 9 (Cu) - [ 0.353510020000000, 0.034446520000000, 0.094580890000000 ] - [ 0.034181360000000, 0.649681080000000, 0.250189520000000 ] - [ 0.020151410000000, 0.208511550000000, 0.968088160000000 ]- # 10 (Cu) - [ 0.353510020000000, 0.034446520000000, 0.094580890000000 ] - [ 0.034181360000000, 0.649681080000000, 0.250189520000000 ] - [ 0.020151410000000, 0.208511550000000, 0.968088160000000 ]- # 11 (Cu) - [ 0.353510020000000, -0.034446520000000, 0.094580890000000 ] - [ -0.034181360000000, 0.649681080000000, -0.250189520000000 ] - [ 0.020151410000000, -0.208511550000000, 0.968088160000000 ]- # 12 (Cu) - [ 0.353510020000000, -0.034446520000000, 0.094580890000000 ] - [ -0.034181360000000, 0.649681080000000, -0.250189520000000 ] - [ 0.020151410000000, -0.208511550000000, 0.968088160000000 ]- # 13 (Sm) - [ 4.178431200000000, -0.186245020000000, 0.004657620000000 ] - [ -0.185861530000000, 4.710009420000000, 0.009930030000000 ] - [ 0.099185710000000, 0.290489700000000, 3.976861380000000 ]- # 14 (Sm) - [ 4.178431200000000, 0.186245020000000, 0.004657620000000 ] - [ 0.185861530000000, 4.710009420000000, -0.009930030000000 ] - [ 0.099185710000000, -0.290489700000000, 3.976861380000000 ]- # 15 (Sm) - [ 4.178431200000000, -0.186245020000000, 0.004657620000000 ] - [ -0.185861530000000, 4.710009420000000, 0.009930030000000 ] - [ 0.099185710000000, 0.290489700000000, 3.976861380000000 ]- # 16 (Sm) - [ 4.178431200000000, 0.186245020000000, 0.004657620000000 ] - [ 0.185861530000000, 4.710009420000000, -0.009930030000000 ] - [ 0.099185710000000, -0.290489700000000, 3.976861380000000 ]dielectric_constant: - [ 9.696633940000000, 0.000000000000000, 0.152646490000000 ] - [ 0.000000000000000, 10.960042930000000, 0.000000000000000 ] - 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