# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/947f30ed-f5a8-4fad-a22d-dbee1366264c/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 WBr2 / Cmce (64) / materials id 29498](https://mdr.nims.go.jp/datasets/86d67040-5209-422c-9c57-511a5e1e69c2)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Cmce"  number: 64  Hall_symbol: "-C 2bc 2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.588593690000000,    -5.903173945000000,     0.000000000000000 ] # a  - [     7.588593690000000,     5.903173945000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.807339770000000 ] # c  points:  - symbol: Br # 1    coordinates: [  0.649421210000000,  0.350578790000000,  0.149453270000000 ]    mass: 79.904000  - symbol: Br # 2    coordinates: [  0.850578790000000,  0.149421210000000,  0.649453270000000 ]    mass: 79.904000  - symbol: Br # 3    coordinates: [  0.149421210000000,  0.850578790000000,  0.350546730000000 ]    mass: 79.904000  - symbol: Br # 4    coordinates: [  0.350578790000000,  0.649421210000000,  0.850546730000000 ]    mass: 79.904000  - symbol: Br # 5    coordinates: [  0.790761340000000,  0.790761340000000,  0.500000000000000 ]    mass: 79.904000  - symbol: Br # 6    coordinates: [  0.709238660000000,  0.709238660000000,  0.000000000000000 ]    mass: 79.904000  - symbol: Br # 7    coordinates: [  0.209238660000000,  0.209238660000000,  0.500000000000000 ]    mass: 79.904000  - symbol: Br # 8    coordinates: [  0.290761340000000,  0.290761340000000,  0.000000000000000 ]    mass: 79.904000  - symbol: Br # 9    coordinates: [  0.088425870000000,  0.669184790000000,  0.073156840000000 ]    mass: 79.904000  - symbol: Br # 10    coordinates: [  0.411574130000000,  0.830815210000000,  0.573156840000000 ]    mass: 79.904000  - symbol: Br # 11    coordinates: [  0.830815210000000,  0.411574130000000,  0.426843160000000 ]    mass: 79.904000  - symbol: Br # 12    coordinates: [  0.669184790000000,  0.088425870000000,  0.926843160000000 ]    mass: 79.904000  - symbol: Br # 13    coordinates: [  0.194353020000000,  0.047831360000000,  0.790342680000000 ]    mass: 79.904000  - symbol: Br # 14    coordinates: [  0.305646980000000,  0.452168640000000,  0.290342680000000 ]    mass: 79.904000  - symbol: Br # 15    coordinates: [  0.452168640000000,  0.305646980000000,  0.709657320000000 ]    mass: 79.904000  - symbol: Br # 16    coordinates: [  0.047831360000000,  0.194353020000000,  0.209657320000000 ]    mass: 79.904000  - symbol: Br # 17    coordinates: [  0.805646980000000,  0.952168640000000,  0.209657320000000 ]    mass: 79.904000  - symbol: Br # 18    coordinates: [  0.694353020000000,  0.547831360000000,  0.709657320000000 ]    mass: 79.904000  - symbol: Br # 19    coordinates: [  0.547831360000000,  0.694353020000000,  0.290342680000000 ]    mass: 79.904000  - symbol: Br # 20    coordinates: [  0.952168640000000,  0.805646980000000,  0.790342680000000 ]    mass: 79.904000  - symbol: Br # 21    coordinates: [  0.330815210000000,  0.911574130000000,  0.073156840000000 ]    mass: 79.904000  - symbol: Br # 22    coordinates: [  0.169184790000000,  0.588425870000000,  0.573156840000000 ]    mass: 79.904000  - symbol: Br # 23    coordinates: [  0.588425870000000,  0.169184790000000,  0.426843160000000 ]    mass: 79.904000  - symbol: Br # 24    coordinates: [  0.911574130000000,  0.330815210000000,  0.926843160000000 ]    mass: 79.904000  - symbol: W  # 25    coordinates: [  0.068535270000000,  0.931464730000000,  0.141635130000000 ]    mass: 183.840000  - symbol: W  # 26    coordinates: [  0.431464730000000,  0.568535270000000,  0.641635130000000 ]    mass: 183.840000  - symbol: W  # 27    coordinates: [  0.568535270000000,  0.431464730000000,  0.358364870000000 ]    mass: 183.840000  - symbol: W  # 28    coordinates: [  0.931464730000000,  0.068535270000000,  0.858364870000000 ]    mass: 183.840000  - symbol: W  # 29    coordinates: [  0.858312140000000,  0.141687860000000,  0.068473100000000 ]    mass: 183.840000  - symbol: W  # 30    coordinates: [  0.641687860000000,  0.358312140000000,  0.568473100000000 ]    mass: 183.840000  - symbol: W  # 31    coordinates: [  0.358312140000000,  0.641687860000000,  0.431526900000000 ]    mass: 183.840000  - symbol: W  # 32    coordinates: [  0.141687860000000,  0.858312140000000,  0.931526900000000 ]    mass: 183.840000  - symbol: W  # 33    coordinates: [  0.622684600000000,  0.622684600000000,  0.500000000000000 ]    mass: 183.840000  - symbol: W  # 34    coordinates: [  0.877315400000000,  0.877315400000000,  0.000000000000000 ]    mass: 183.840000  - symbol: W  # 35    coordinates: [  0.377315400000000,  0.377315400000000,  0.500000000000000 ]    mass: 183.840000  - symbol: W  # 36    coordinates: [  0.122684600000000,  0.122684600000000,  0.000000000000000 ]    mass: 183.840000  reciprocal_lattice: # without 2pi  - [     0.065888360930285,    -0.084700197666291,     0.000000000000000 ] # a*  - [     0.065888360930285,     0.084700197666291,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.084693082394460 ] # c*unit_cell:  lattice:  - [    15.177187379999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.806347890000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.807339770000000 ] # c  points:  - symbol: Br # 1    coordinates: [  0.000000000000000,  0.350578790000000,  0.149453270000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 2    coordinates: [  0.000000000000000,  0.149421210000000,  0.649453270000000 ]    mass: 79.904000    reduced_to: 2  - symbol: Br # 3    coordinates: [  0.000000000000000,  0.850578790000000,  0.350546730000000 ]    mass: 79.904000    reduced_to: 3  - symbol: Br # 4    coordinates: [  0.000000000000000,  0.649421210000000,  0.850546730000000 ]    mass: 79.904000    reduced_to: 4  - symbol: Br # 5    coordinates: [  0.290761340000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 6    coordinates: [  0.209238660000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 6  - symbol: Br # 7    coordinates: [  0.709238660000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 8    coordinates: [  0.790761340000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 8  - symbol: Br # 9    coordinates: [  0.878805330000000,  0.790379460000000,  0.073156840000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 10    coordinates: [  0.121194670000000,  0.709620540000000,  0.573156840000000 ]    mass: 79.904000    reduced_to: 10  - symbol: Br # 11    coordinates: [  0.121194670000000,  0.290379460000000,  0.426843160000000 ]    mass: 79.904000    reduced_to: 11  - symbol: Br # 12    coordinates: [  0.878805330000000,  0.209620540000000,  0.926843160000000 ]    mass: 79.904000    reduced_to: 12  - symbol: Br # 13    coordinates: [  0.621092190000000,  0.426739170000000,  0.790342680000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 14    coordinates: [  0.878907810000000,  0.573260830000000,  0.290342680000000 ]    mass: 79.904000    reduced_to: 14  - symbol: Br # 15    coordinates: [  0.878907810000000,  0.426739170000000,  0.709657320000000 ]    mass: 79.904000    reduced_to: 15  - symbol: Br # 16    coordinates: [  0.621092190000000,  0.573260830000000,  0.209657320000000 ]    mass: 79.904000    reduced_to: 16  - symbol: Br # 17    coordinates: [  0.378907810000000,  0.573260830000000,  0.209657320000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 18    coordinates: [  0.121092190000000,  0.426739170000000,  0.709657320000000 ]    mass: 79.904000    reduced_to: 18  - symbol: Br # 19    coordinates: [  0.121092190000000,  0.573260830000000,  0.290342680000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 20    coordinates: [  0.378907810000000,  0.426739170000000,  0.790342680000000 ]    mass: 79.904000    reduced_to: 20  - symbol: Br # 21    coordinates: [  0.121194670000000,  0.790379460000000,  0.073156840000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 22    coordinates: [  0.878805330000000,  0.709620540000000,  0.573156840000000 ]    mass: 79.904000    reduced_to: 22  - symbol: Br # 23    coordinates: [  0.878805330000000,  0.290379460000000,  0.426843160000000 ]    mass: 79.904000    reduced_to: 23  - symbol: Br # 24    coordinates: [  0.121194670000000,  0.209620540000000,  0.926843160000000 ]    mass: 79.904000    reduced_to: 24  - symbol: Br # 25    coordinates: [  0.500000000000000,  0.850578790000000,  0.149453270000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 26    coordinates: [  0.500000000000000,  0.649421210000000,  0.649453270000000 ]    mass: 79.904000    reduced_to: 2  - symbol: Br # 27    coordinates: [  0.500000000000000,  0.350578790000000,  0.350546730000000 ]    mass: 79.904000    reduced_to: 3  - symbol: Br # 28    coordinates: [  0.500000000000000,  0.149421210000000,  0.850546730000000 ]    mass: 79.904000    reduced_to: 4  - symbol: Br # 29    coordinates: [  0.790761340000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 30    coordinates: [  0.709238660000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 6  - symbol: Br # 31    coordinates: [  0.209238660000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 32    coordinates: [  0.290761340000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 8  - symbol: Br # 33    coordinates: [  0.378805330000000,  0.290379460000000,  0.073156840000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 34    coordinates: [  0.621194670000000,  0.209620540000000,  0.573156840000000 ]    mass: 79.904000    reduced_to: 10  - symbol: Br # 35    coordinates: [  0.621194670000000,  0.790379460000000,  0.426843160000000 ]    mass: 79.904000    reduced_to: 11  - symbol: Br # 36    coordinates: [  0.378805330000000,  0.709620540000000,  0.926843160000000 ]    mass: 79.904000    reduced_to: 12  - symbol: Br # 37    coordinates: [  0.121092190000000,  0.926739170000000,  0.790342680000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 38    coordinates: [  0.378907810000000,  0.073260830000000,  0.290342680000000 ]    mass: 79.904000    reduced_to: 14  - symbol: Br # 39    coordinates: [  0.378907810000000,  0.926739170000000,  0.709657320000000 ]    mass: 79.904000    reduced_to: 15  - symbol: Br # 40    coordinates: [  0.121092190000000,  0.073260830000000,  0.209657320000000 ]    mass: 79.904000    reduced_to: 16  - symbol: Br # 41    coordinates: [  0.878907810000000,  0.073260830000000,  0.209657320000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 42    coordinates: [  0.621092190000000,  0.926739170000000,  0.709657320000000 ]    mass: 79.904000    reduced_to: 18  - symbol: Br # 43    coordinates: [  0.621092190000000,  0.073260830000000,  0.290342680000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 44    coordinates: [  0.878907810000000,  0.926739170000000,  0.790342680000000 ]    mass: 79.904000    reduced_to: 20  - symbol: Br # 45    coordinates: [  0.621194670000000,  0.290379460000000,  0.073156840000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 46    coordinates: [  0.378805330000000,  0.209620540000000,  0.573156840000000 ]    mass: 79.904000    reduced_to: 22  - symbol: Br # 47    coordinates: [  0.378805330000000,  0.790379460000000,  0.426843160000000 ]    mass: 79.904000    reduced_to: 23  - symbol: Br # 48    coordinates: [  0.621194670000000,  0.709620540000000,  0.926843160000000 ]    mass: 79.904000    reduced_to: 24  - symbol: W  # 49    coordinates: [  0.000000000000000,  0.931464730000000,  0.141635130000000 ]    mass: 183.840000    reduced_to: 49  - symbol: W  # 50    coordinates: [  0.000000000000000,  0.568535270000000,  0.641635130000000 ]    mass: 183.840000    reduced_to: 50  - symbol: W  # 51    coordinates: [  0.000000000000000,  0.431464730000000,  0.358364870000000 ]    mass: 183.840000    reduced_to: 51  - symbol: W  # 52    coordinates: [  0.000000000000000,  0.068535270000000,  0.858364870000000 ]    mass: 183.840000    reduced_to: 52  - symbol: W  # 53    coordinates: [  0.000000000000000,  0.141687860000000,  0.068473100000000 ]    mass: 183.840000    reduced_to: 53  - symbol: W  # 54    coordinates: [  0.000000000000000,  0.358312140000000,  0.568473100000000 ]    mass: 183.840000    reduced_to: 54  - symbol: W  # 55    coordinates: [  0.000000000000000,  0.641687860000000,  0.431526900000000 ]    mass: 183.840000    reduced_to: 55  - symbol: W  # 56    coordinates: [  0.000000000000000,  0.858312140000000,  0.931526900000000 ]    mass: 183.840000    reduced_to: 56  - symbol: W  # 57    coordinates: [  0.122684600000000,  0.500000000000000,  0.500000000000000 ]    mass: 183.840000    reduced_to: 57  - symbol: W  # 58    coordinates: [  0.377315400000000,  0.500000000000000,  0.000000000000000 ]    mass: 183.840000    reduced_to: 58  - symbol: W  # 59    coordinates: [  0.877315400000000,  0.500000000000000,  0.500000000000000 ]    mass: 183.840000    reduced_to: 59  - symbol: W  # 60    coordinates: [  0.622684600000000,  0.500000000000000,  0.000000000000000 ]    mass: 183.840000    reduced_to: 60  - symbol: W  # 61    coordinates: [  0.500000000000000,  0.431464730000000,  0.141635130000000 ]    mass: 183.840000    reduced_to: 49  - symbol: W  # 62    coordinates: [  0.500000000000000,  0.068535270000000,  0.641635130000000 ]    mass: 183.840000    reduced_to: 50  - symbol: W  # 63    coordinates: [  0.500000000000000,  0.931464730000000,  0.358364870000000 ]    mass: 183.840000    reduced_to: 51  - symbol: W  # 64    coordinates: [  0.500000000000000,  0.568535270000000,  0.858364870000000 ]    mass: 183.840000    reduced_to: 52  - symbol: W  # 65    coordinates: [  0.500000000000000,  0.641687860000000,  0.068473100000000 ]    mass: 183.840000    reduced_to: 53  - symbol: W  # 66    coordinates: [  0.500000000000000,  0.858312140000000,  0.568473100000000 ]    mass: 183.840000    reduced_to: 54  - symbol: W  # 67    coordinates: [  0.500000000000000,  0.141687860000000,  0.431526900000000 ]    mass: 183.840000    reduced_to: 55  - symbol: W  # 68    coordinates: [  0.500000000000000,  0.358312140000000,  0.931526900000000 ]    mass: 183.840000    reduced_to: 56  - symbol: W  # 69    coordinates: [  0.622684600000000,  0.000000000000000,  0.500000000000000 ]    mass: 183.840000    reduced_to: 57  - symbol: W  # 70    coordinates: [  0.877315400000000,  0.000000000000000,  0.000000000000000 ]    mass: 183.840000    reduced_to: 58  - symbol: W  # 71    coordinates: [  0.377315400000000,  0.000000000000000,  0.500000000000000 ]    mass: 183.840000    reduced_to: 59  - symbol: W  # 72    coordinates: [  0.122684600000000,  0.000000000000000,  0.000000000000000 ]    mass: 183.840000    reduced_to: 60supercell:  lattice:  - [    15.177187379999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    23.612695779999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.807339770000000 ] # c  points:  - symbol: Br # 1    coordinates: [  0.000000000000000,  0.175289395000000,  0.149453270000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 2    coordinates: [  0.000000000000000,  0.675289395000000,  0.149453270000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 3    coordinates: [  0.000000000000000,  0.074710605000000,  0.649453270000000 ]    mass: 79.904000    reduced_to: 3  - symbol: Br # 4    coordinates: [  0.000000000000000,  0.574710605000000,  0.649453270000000 ]    mass: 79.904000    reduced_to: 3  - symbol: Br # 5    coordinates: [  0.000000000000000,  0.425289395000000,  0.350546730000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 6    coordinates: [  0.000000000000000,  0.925289395000000,  0.350546730000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 7    coordinates: [  0.000000000000000,  0.324710605000000,  0.850546730000000 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 8    coordinates: [  0.000000000000000,  0.824710605000000,  0.850546730000000 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 9    coordinates: [  0.290761340000000,  0.250000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 10    coordinates: [  0.290761340000000,  0.750000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 11    coordinates: [  0.209238660000000,  0.250000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 11  - symbol: Br # 12    coordinates: [  0.209238660000000,  0.750000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 11  - symbol: Br # 13    coordinates: [  0.709238660000000,  0.250000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 14    coordinates: [  0.709238660000000,  0.750000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 15    coordinates: [  0.790761340000000,  0.250000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 15  - symbol: Br # 16    coordinates: [  0.790761340000000,  0.750000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 15  - symbol: Br # 17    coordinates: [  0.878805330000000,  0.395189730000000,  0.073156840000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 18    coordinates: [  0.878805330000000,  0.895189730000000,  0.073156840000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 19    coordinates: [  0.121194670000000,  0.354810270000000,  0.573156840000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 20    coordinates: [  0.121194670000000,  0.854810270000000,  0.573156840000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 21    coordinates: [  0.121194670000000,  0.145189730000000,  0.426843160000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 22    coordinates: [  0.121194670000000,  0.645189730000000,  0.426843160000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 23    coordinates: [  0.878805330000000,  0.104810270000000,  0.926843160000000 ]    mass: 79.904000    reduced_to: 23  - symbol: Br # 24    coordinates: [  0.878805330000000,  0.604810270000000,  0.926843160000000 ]    mass: 79.904000    reduced_to: 23  - symbol: Br # 25    coordinates: [  0.621092190000000,  0.213369585000000,  0.790342680000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 26    coordinates: [  0.621092190000000,  0.713369585000000,  0.790342680000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 27    coordinates: [  0.878907810000000,  0.286630415000000,  0.290342680000000 ]    mass: 79.904000    reduced_to: 27  - 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