# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/114c0fb2-3d9c-4408-9188-5cc91dbedf79/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 GeH3Cl / Cmc2_1 (36) / materials id 28369](https://mdr.nims.go.jp/datasets/3c690b0d-8daf-4b62-9c3e-d4803a06a06c) ## 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: "Cmc2_1" number: 36 Hall_symbol: "C 2c -2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Ge # 9 coordinates: [ 0.546636170000000, 0.453363830000000, 0.044511980000000 ] mass: 72.640000 - symbol: Ge # 10 coordinates: [ 0.453363830000000, 0.546636170000000, 0.544511980000000 ] mass: 72.640000 reciprocal_lattice: # without 2pi - [ 0.143819477400778, -0.185941312433173, 0.000000000000000 ] # a* - [ 0.143819477400778, 0.185941312433173, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.125525403679939 ] # c*unit_cell: lattice: - [ 6.953161130000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.378040990000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.966514910000000 ] # c points: - symbol: H # 1 coordinates: [ 0.814707160000000, 0.612921850000000, 0.452395250000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.185292840000000, 0.387078150000000, 0.952395250000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.814707160000000, 0.387078150000000, 0.952395250000000 ] mass: 1.007940 reduced_to: 3 - 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symbol: Cl # 13 coordinates: [ 0.000000000000000, 0.178560280000000, 0.255481240000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.000000000000000, 0.821439720000000, 0.755481240000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.500000000000000, 0.678560280000000, 0.255481240000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 16 coordinates: [ 0.500000000000000, 0.321439720000000, 0.755481240000000 ] mass: 35.453000 reduced_to: 14 - symbol: Ge # 17 coordinates: [ 0.000000000000000, 0.453363830000000, 0.044511980000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 18 coordinates: [ 0.000000000000000, 0.546636170000000, 0.544511980000000 ] mass: 72.640000 reduced_to: 18 - symbol: Ge # 19 coordinates: [ 0.500000000000000, 0.953363830000000, 0.044511980000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 20 coordinates: [ 0.500000000000000, 0.046636170000000, 0.544511980000000 ] mass: 72.640000 reduced_to: 18supercell: lattice: - [ 13.906322260000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.756081979999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.966514910000000 ] # c points: - symbol: H # 1 coordinates: [ 0.407353580000000, 0.306460925000000, 0.452395250000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.907353580000000, 0.306460925000000, 0.452395250000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 3 coordinates: [ 0.407353580000000, 0.806460925000000, 0.452395250000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 4 coordinates: [ 0.907353580000000, 0.806460925000000, 0.452395250000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 5 coordinates: [ 0.092646420000000, 0.193539075000000, 0.952395250000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.592646420000000, 0.193539075000000, 0.952395250000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 7 coordinates: [ 0.092646420000000, 0.693539075000000, 0.952395250000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 8 coordinates: [ 0.592646420000000, 0.693539075000000, 0.952395250000000 ] mass: 1.007940 reduced_to: 5 - 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symbol: H # 45 coordinates: [ 0.250000000000000, 0.100389200000000, 0.138046290000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 46 coordinates: [ 0.750000000000000, 0.100389200000000, 0.138046290000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 47 coordinates: [ 0.250000000000000, 0.600389200000000, 0.138046290000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 48 coordinates: [ 0.750000000000000, 0.600389200000000, 0.138046290000000 ] mass: 1.007940 reduced_to: 21 - symbol: Cl # 49 coordinates: [ 0.000000000000000, 0.089280140000000, 0.255481240000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.500000000000000, 0.089280140000000, 0.255481240000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.000000000000000, 0.589280140000000, 0.255481240000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.500000000000000, 0.589280140000000, 0.255481240000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.000000000000000, 0.410719860000000, 0.755481240000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.500000000000000, 0.410719860000000, 0.755481240000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.000000000000000, 0.910719860000000, 0.755481240000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 56 coordinates: [ 0.500000000000000, 0.910719860000000, 0.755481240000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 57 coordinates: [ 0.250000000000000, 0.339280140000000, 0.255481240000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 58 coordinates: [ 0.750000000000000, 0.339280140000000, 0.255481240000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 59 coordinates: [ 0.250000000000000, 0.839280140000000, 0.255481240000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 60 coordinates: [ 0.750000000000000, 0.839280140000000, 0.255481240000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 61 coordinates: [ 0.250000000000000, 0.160719860000000, 0.755481240000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 62 coordinates: [ 0.750000000000000, 0.160719860000000, 0.755481240000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 63 coordinates: [ 0.250000000000000, 0.660719860000000, 0.755481240000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 64 coordinates: [ 0.750000000000000, 0.660719860000000, 0.755481240000000 ] mass: 35.453000 reduced_to: 53 - symbol: Ge # 65 coordinates: [ 0.000000000000000, 0.226681915000000, 0.044511980000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 66 coordinates: [ 0.500000000000000, 0.226681915000000, 0.044511980000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 67 coordinates: [ 0.000000000000000, 0.726681915000000, 0.044511980000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 68 coordinates: [ 0.500000000000000, 0.726681915000000, 0.044511980000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 69 coordinates: [ 0.000000000000000, 0.273318085000000, 0.544511980000000 ] mass: 72.640000 reduced_to: 69 - symbol: Ge # 70 coordinates: [ 0.500000000000000, 0.273318085000000, 0.544511980000000 ] mass: 72.640000 reduced_to: 69 - symbol: Ge # 71 coordinates: [ 0.000000000000000, 0.773318085000000, 0.544511980000000 ] mass: 72.640000 reduced_to: 69 - symbol: Ge # 72 coordinates: [ 0.500000000000000, 0.773318085000000, 0.544511980000000 ] mass: 72.640000 reduced_to: 69 - symbol: Ge # 73 coordinates: [ 0.250000000000000, 0.476681915000000, 0.044511980000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 74 coordinates: [ 0.750000000000000, 0.476681915000000, 0.044511980000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 75 coordinates: [ 0.250000000000000, 0.976681915000000, 0.044511980000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 76 coordinates: [ 0.750000000000000, 0.976681915000000, 0.044511980000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 77 coordinates: [ 0.250000000000000, 0.023318085000000, 0.544511980000000 ] mass: 72.640000 reduced_to: 69 - symbol: Ge # 78 coordinates: [ 0.750000000000000, 0.023318085000000, 0.544511980000000 ] mass: 72.640000 reduced_to: 69 - symbol: Ge # 79 coordinates: [ 0.250000000000000, 0.523318085000000, 0.544511980000000 ] mass: 72.640000 reduced_to: 69 - symbol: Ge # 80 coordinates: [ 0.750000000000000, 0.523318085000000, 0.544511980000000 ] mass: 72.640000 reduced_to: 69born_effective_charge:- # 1 (H) - [ -0.169180680000000, -0.027899920000000, 0.064150160000000 ] - [ -0.045557160000000, -0.263562550000000, -0.044594420000000 ] - [ 0.065221010000000, -0.070328440000000, -0.265748630000000 ]- # 2 (H) - [ -0.169180680000000, -0.027899920000000, -0.064150160000000 ] - [ -0.045557160000000, -0.263562550000000, 0.044594420000000 ] - [ -0.065221010000000, 0.070328440000000, -0.265748630000000 ]- # 3 (H) - [ -0.169180680000000, 0.027899920000000, 0.064150160000000 ] - [ 0.045557160000000, -0.263562550000000, 0.044594420000000 ] - [ 0.065221010000000, 0.070328440000000, -0.265748630000000 ]- # 4 (H) - [ -0.169180680000000, 0.027899920000000, -0.064150160000000 ] - [ 0.045557160000000, -0.263562550000000, -0.044594420000000 ] - [ -0.065221010000000, -0.070328440000000, -0.265748630000000 ]- # 5 (H) - [ -0.247151440000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -0.117947880000000, -0.076752550000000 ] - [ -0.000000000000000, -0.102679160000000, -0.308799420000000 ]- # 6 (H) - [ -0.247151440000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.117947880000000, 0.076752550000000 ] - [ 0.000000000000000, 0.102679160000000, -0.308799420000000 ]- # 7 (Cl) - [ -0.568898920000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.171611530000000, 0.292524670000000 ] - [ 0.000000000000000, 0.386170680000000, -1.626213540000000 ]- # 8 (Cl) - [ -0.568898920000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.171611530000000, -0.292524670000000 ] - [ -0.000000000000000, -0.386170680000000, -1.626213540000000 ]- # 9 (Ge) - [ 1.154411720000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.816684510000000, -0.819021930000000 ] - [ -0.000000000000000, -1.129967880000000, 2.466510220000000 ]- # 10 (Ge) - [ 1.154411720000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.816684510000000, 0.819021930000000 ] - [ 0.000000000000000, 1.129967880000000, 2.466510220000000 ]dielectric_constant: - [ 2.918788210000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.151702120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.417767240000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1228798800000000, 0.0302584100000000, -0.0600037400000000 ] - [ 0.0014299900000000, -0.0006839500000000, 0.0010944600000000 ] - [ 0.0013941900000000, -0.0006760000000000, 0.0011059100000000 ] - [ 0.0014424100000000, -0.0006669700000000, 0.0010987700000000 ] - [ -0.0014283000000000, 0.0006747800000000, 0.0011209000000000 ] - [ -0.0014342000000000, 0.0007214100000000, 0.0011224000000000 ] - [ -0.0014110000000000, 0.0006804900000000, 0.0011037600000000 ] - [ -0.0014158100000000, 0.0006629300000000, 0.0011114900000000 ] - [ 0.0013957400000000, 0.0006923200000000, 0.0011494400000000 ] - [ 0.0014365000000000, 0.0006604000000000, 0.0010895800000000 ] - [ 0.0014017000000000, 0.0006782400000000, 0.0011107800000000 ] - 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