# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d7f110e7-ae39-42ef-b51e-3322982fd1f8/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 Zn2GeSe4 / I-42m (121) / materials id 35539](https://mdr.nims.go.jp/datasets/5647f1e2-82b4-4559-8a68-6c92fd3e7206) ## 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: "I-42m" number: 121 Hall_symbol: "I -4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -2.809145370000000, 2.809145370000000, 5.264524925000000 ] # a - [ 2.809145370000000, -2.809145370000000, 5.264524925000000 ] # b - [ 2.809145370000000, 2.809145370000000, -5.264524925000000 ] # c points: - symbol: Ge # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 72.640000 - symbol: Se # 2 coordinates: [ 0.872975570000000, 0.356697710000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 3 coordinates: [ 0.127024430000000, 0.127024430000000, 0.483722140000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.356697710000000, 0.872975570000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.643302290000000, 0.643302290000000, 0.516277860000000 ] mass: 78.960000 - symbol: Zn # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 65.380000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.177990076747078, 0.094975331511038 ] # a* - [ 0.177990076747078, 0.000000000000000, 0.094975331511038 ] # b* - [ 0.177990076747078, 0.177990076747078, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.618290740000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.618290740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.529049850000000 ] # c points: - symbol: Ge # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Se # 3 coordinates: [ 0.741861070000000, 0.258138930000000, 0.614836640000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.741861070000000, 0.741861070000000, 0.385163360000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.258138930000000, 0.741861070000000, 0.614836640000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.258138930000000, 0.258138930000000, 0.385163360000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.241861070000000, 0.758138930000000, 0.114836640000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 8 coordinates: [ 0.241861070000000, 0.241861070000000, 0.885163360000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 9 coordinates: [ 0.758138930000000, 0.241861070000000, 0.114836640000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 10 coordinates: [ 0.758138930000000, 0.758138930000000, 0.885163360000000 ] mass: 78.960000 reduced_to: 6 - symbol: Zn # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 12supercell: lattice: - [ 11.236581480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.236581480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.058099700000000 ] # c points: - symbol: Ge # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Se # 17 coordinates: [ 0.370930535000000, 0.129069465000000, 0.307418320000000 ] mass: 78.960000 reduced_to: 17 - 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symbol: Se # 45 coordinates: [ 0.129069465000000, 0.129069465000000, 0.692581680000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 46 coordinates: [ 0.629069465000000, 0.129069465000000, 0.692581680000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 47 coordinates: [ 0.129069465000000, 0.629069465000000, 0.692581680000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 48 coordinates: [ 0.629069465000000, 0.629069465000000, 0.692581680000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 49 coordinates: [ 0.120930535000000, 0.379069465000000, 0.057418320000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 50 coordinates: [ 0.620930535000000, 0.379069465000000, 0.057418320000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 51 coordinates: [ 0.120930535000000, 0.879069465000000, 0.057418320000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 52 coordinates: [ 0.620930535000000, 0.879069465000000, 0.057418320000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 53 coordinates: [ 0.120930535000000, 0.379069465000000, 0.557418320000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 54 coordinates: [ 0.620930535000000, 0.379069465000000, 0.557418320000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 55 coordinates: [ 0.120930535000000, 0.879069465000000, 0.557418320000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 56 coordinates: [ 0.620930535000000, 0.879069465000000, 0.557418320000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 57 coordinates: [ 0.120930535000000, 0.120930535000000, 0.442581680000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 58 coordinates: [ 0.620930535000000, 0.120930535000000, 0.442581680000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 59 coordinates: [ 0.120930535000000, 0.620930535000000, 0.442581680000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 60 coordinates: [ 0.620930535000000, 0.620930535000000, 0.442581680000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 61 coordinates: [ 0.120930535000000, 0.120930535000000, 0.942581680000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 62 coordinates: [ 0.620930535000000, 0.120930535000000, 0.942581680000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 63 coordinates: [ 0.120930535000000, 0.620930535000000, 0.942581680000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 64 coordinates: [ 0.620930535000000, 0.620930535000000, 0.942581680000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 65 coordinates: [ 0.379069465000000, 0.120930535000000, 0.057418320000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 66 coordinates: [ 0.879069465000000, 0.120930535000000, 0.057418320000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 67 coordinates: [ 0.379069465000000, 0.620930535000000, 0.057418320000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 68 coordinates: [ 0.879069465000000, 0.620930535000000, 0.057418320000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 69 coordinates: [ 0.379069465000000, 0.120930535000000, 0.557418320000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 70 coordinates: [ 0.879069465000000, 0.120930535000000, 0.557418320000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 71 coordinates: [ 0.379069465000000, 0.620930535000000, 0.557418320000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 72 coordinates: [ 0.879069465000000, 0.620930535000000, 0.557418320000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 73 coordinates: [ 0.379069465000000, 0.379069465000000, 0.442581680000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 74 coordinates: [ 0.879069465000000, 0.379069465000000, 0.442581680000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 75 coordinates: [ 0.379069465000000, 0.879069465000000, 0.442581680000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 76 coordinates: [ 0.879069465000000, 0.879069465000000, 0.442581680000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 77 coordinates: [ 0.379069465000000, 0.379069465000000, 0.942581680000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 78 coordinates: [ 0.879069465000000, 0.379069465000000, 0.942581680000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 79 coordinates: [ 0.379069465000000, 0.879069465000000, 0.942581680000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 80 coordinates: [ 0.879069465000000, 0.879069465000000, 0.942581680000000 ] mass: 78.960000 reduced_to: 41 - symbol: Zn # 81 coordinates: [ 0.250000000000000, 0.000000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 82 coordinates: [ 0.750000000000000, 0.000000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 83 coordinates: [ 0.250000000000000, 0.500000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 84 coordinates: [ 0.750000000000000, 0.500000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 85 coordinates: [ 0.250000000000000, 0.000000000000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 86 coordinates: [ 0.750000000000000, 0.000000000000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 87 coordinates: [ 0.250000000000000, 0.500000000000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 89 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 90 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 91 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 92 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 93 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 94 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 95 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 96 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 97 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 98 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 99 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 100 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 101 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 102 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 103 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 104 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 105 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 106 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 107 coordinates: [ 0.250000000000000, 0.500000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 108 coordinates: [ 0.750000000000000, 0.500000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 109 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 110 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 111 coordinates: [ 0.250000000000000, 0.500000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 112 coordinates: [ 0.750000000000000, 0.500000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 89born_effective_charge:- # 1 (Ge) - [ 2.586103400000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.586103400000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.974392460000000 ]- # 2 (Se) - [ -1.686799820000000, -0.206205480000000, 0.366575030000000 ] - [ -0.206205480000000, -1.686799820000000, -0.366575030000000 ] - [ 0.468008460000000, -0.468008460000000, -1.733625400000000 ]- # 3 (Se) - [ -1.686799820000000, 0.206205480000000, -0.366575030000000 ] - [ 0.206205480000000, -1.686799820000000, -0.366575030000000 ] - [ -0.468008460000000, -0.468008460000000, -1.733625400000000 ]- # 4 (Se) - [ -1.686799820000000, -0.206205480000000, -0.366575030000000 ] - [ -0.206205480000000, -1.686799820000000, 0.366575030000000 ] - [ -0.468008460000000, 0.468008460000000, -1.733625400000000 ]- # 5 (Se) - [ -1.686799820000000, 0.206205480000000, 0.366575030000000 ] - [ 0.206205480000000, -1.686799820000000, 0.366575030000000 ] - [ 0.468008460000000, 0.468008460000000, -1.733625400000000 ]- # 6 (Zn) - [ 2.080547940000000, 0.497714750000000, -0.000000000000000 ] - [ -0.497714750000000, 2.080547940000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.980054570000000 ]- # 7 (Zn) - [ 2.080547940000000, -0.497714750000000, 0.000000000000000 ] - [ 0.497714750000000, 2.080547940000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.980054570000000 ]dielectric_constant: - [ 8.573578950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 8.573578950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.841776400000001 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1373239500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0023042600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003910200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003489700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002092200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002335700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001755100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000231500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006642000000000, -0.0007226800000000, -0.0013387500000000 ] - [ 0.0006602300000000, 0.0007239700000000, 0.0000567800000000 ] - [ 0.0006646400000000, 0.0007179300000000, -0.0000604200000000 ] - [ 0.0006605700000000, -0.0007188900000000, 0.0013419300000000 ] - [ 0.0006646400000000, -0.0007179300000000, 0.0000604200000000 ] - [ 0.0006605700000000, 0.0007188900000000, -0.0013419300000000 ] - [ 0.0006642000000000, 0.0007226800000000, 0.0013387500000000 ] - [ 0.0006602300000000, -0.0007239700000000, -0.0000567800000000 ] - [ -0.0009046900000000, -0.0006281200000000, 0.0001911900000000 ] - [ 0.0353692100000000, -0.0247556600000000, -0.0181547600000000 ] - [ 0.0001554000000000, -0.0003445700000000, 0.0004412400000000 ] - [ 0.0008362200000000, 0.0007076800000000, -0.0002772300000000 ] - [ 0.0001985800000000, -0.0001786700000000, 0.0001206400000000 ] - [ 0.0003237500000000, -0.0002050200000000, 0.0000483300000000 ] - [ 0.0001774100000000, -0.0002813200000000, 0.0000583100000000 ] - [ 0.0003336200000000, -0.0002231200000000, 0.0000056800000000 ] - [ 0.0001554000000000, 0.0003445700000000, -0.0004412400000000 ] - [ 0.0008362200000000, -0.0007076800000000, 0.0002772300000000 ] - [ -0.0009046900000000, 0.0006281200000000, -0.0001911900000000 ] - 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