# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/67eed577-056e-4091-97e7-4a971d54d59f/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 MoSe2 / R3m (160) / materials id 7581](https://mdr.nims.go.jp/datasets/89b56ad8-13f4-4977-849c-29142abe4404)

## 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: "R3m"  number: 160  Hall_symbol: "R 3 -2\""primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   4,   0,   0 ]- [   0,   4,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     1.635367610000002,     0.944179929999999,     6.530966459999993 ] # a  - [    -1.635367609999998,     0.944179929999999,     6.530966459999993 ] # b  - [     0.000000000000002,    -1.888359860000001,     6.530966459999993 ] # c  points:  - symbol: Se # 1    coordinates: [  0.418368230000000,  0.418368240000000,  0.418368230000000 ]    mass: 78.960000  - symbol: Se # 2    coordinates: [  0.248498440000000,  0.248498440000001,  0.248498440000000 ]    mass: 78.960000  - symbol: Mo # 3    coordinates: [  0.666799990000000,  0.666799980000000,  0.666799990000000 ]    mass: 95.960000  reciprocal_lattice: # without 2pi  - [     0.305741655235547,     0.176520026926082,     0.051038898358289 ] # a*  - [    -0.305741655235547,     0.176520026926083,     0.051038898358289 ] # b*  - [     0.000000000000000,    -0.353040053852165,     0.051038898358289 ] # c*unit_cell:  lattice:  - [     3.270735220000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.635367610000000,     2.832539790000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.592899379999999 ] # c  points:  - symbol: Se # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.085034900000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.248498440000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Se # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.418368240000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.581831780000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Se # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.751701570000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.915165110000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Mo # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.000133320000000 ]    mass: 95.960000    reduced_to: 7  - symbol: Mo # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.333466660000000 ]    mass: 95.960000    reduced_to: 7  - symbol: Mo # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.666799990000000 ]    mass: 95.960000    reduced_to: 7supercell:  lattice:  - [    13.082940880000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.541470440000000,    11.330159159999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.592899379999999 ] # c  points:  - symbol: Se # 1    coordinates: [  0.083333332500000,  0.166666667500000,  0.085034900000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 2    coordinates: [  0.333333332500000,  0.166666667500000,  0.085034900000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 3    coordinates: [  0.583333332500000,  0.166666667500000,  0.085034900000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 4    coordinates: [  0.833333332500000,  0.166666667500000,  0.085034900000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 5    coordinates: [  0.083333332500000,  0.416666667500000,  0.085034900000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 6    coordinates: [  0.333333332500000,  0.416666667500000,  0.085034900000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 7    coordinates: [  0.583333332500000,  0.416666667500000,  0.085034900000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 8    coordinates: [  0.833333332500000,  0.416666667500000,  0.085034900000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 9    coordinates: [  0.083333332500000,  0.666666667500000,  0.085034900000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 10    coordinates: [  0.333333332500000,  0.666666667500000,  0.085034900000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 11    coordinates: [  0.583333332500000,  0.666666667500000,  0.085034900000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 12    coordinates: [  0.833333332500000,  0.666666667500000,  0.085034900000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 13    coordinates: [  0.083333332500000,  0.916666667500000,  0.085034900000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 14    coordinates: [  0.333333332500000,  0.916666667500000,  0.085034900000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 15    coordinates: [  0.583333332500000,  0.916666667500000,  0.085034900000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 16    coordinates: [  0.833333332500000,  0.916666667500000,  0.085034900000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.248498440000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.250000000000000,  0.000000000000000,  0.248498440000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.248498440000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 20    coordinates: [  0.750000000000000,  0.000000000000000,  0.248498440000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 21    coordinates: [  0.000000000000000,  0.250000000000000,  0.248498440000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 22    coordinates: [  0.250000000000000,  0.250000000000000,  0.248498440000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 23    coordinates: [  0.500000000000000,  0.250000000000000,  0.248498440000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 24    coordinates: [  0.750000000000000,  0.250000000000000,  0.248498440000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 25    coordinates: [  0.000000000000000,  0.500000000000000,  0.248498440000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 26    coordinates: [  0.250000000000000,  0.500000000000000,  0.248498440000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 27    coordinates: [  0.500000000000000,  0.500000000000000,  0.248498440000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 28    coordinates: [  0.750000000000000,  0.500000000000000,  0.248498440000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 29    coordinates: [  0.000000000000000,  0.750000000000000,  0.248498440000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 30    coordinates: [  0.250000000000000,  0.750000000000000,  0.248498440000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 31    coordinates: [  0.500000000000000,  0.750000000000000,  0.248498440000000 ]    mass: 78.960000    reduced_to: 17  - 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symbol: Se # 40    coordinates: [  0.750000000000000,  0.250000000000000,  0.418368240000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 41    coordinates: [  0.000000000000000,  0.500000000000000,  0.418368240000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 42    coordinates: [  0.250000000000000,  0.500000000000000,  0.418368240000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 43    coordinates: [  0.500000000000000,  0.500000000000000,  0.418368240000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 44    coordinates: [  0.750000000000000,  0.500000000000000,  0.418368240000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 45    coordinates: [  0.000000000000000,  0.750000000000000,  0.418368240000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 46    coordinates: [  0.250000000000000,  0.750000000000000,  0.418368240000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 47    coordinates: [  0.500000000000000,  0.750000000000000,  0.418368240000000 ]    mass: 78.960000    reduced_to: 1  - 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symbol: Mo # 136    coordinates: [  0.750000000000000,  0.250000000000000,  0.666799990000000 ]    mass: 95.960000    reduced_to: 97  - symbol: Mo # 137    coordinates: [  0.000000000000000,  0.500000000000000,  0.666799990000000 ]    mass: 95.960000    reduced_to: 97  - symbol: Mo # 138    coordinates: [  0.250000000000000,  0.500000000000000,  0.666799990000000 ]    mass: 95.960000    reduced_to: 97  - symbol: Mo # 139    coordinates: [  0.500000000000000,  0.500000000000000,  0.666799990000000 ]    mass: 95.960000    reduced_to: 97  - symbol: Mo # 140    coordinates: [  0.750000000000000,  0.500000000000000,  0.666799990000000 ]    mass: 95.960000    reduced_to: 97  - symbol: Mo # 141    coordinates: [  0.000000000000000,  0.750000000000000,  0.666799990000000 ]    mass: 95.960000    reduced_to: 97  - symbol: Mo # 142    coordinates: [  0.250000000000000,  0.750000000000000,  0.666799990000000 ]    mass: 95.960000    reduced_to: 97  - symbol: Mo # 143    coordinates: [  0.500000000000000,  0.750000000000000,  0.666799990000000 ]    mass: 95.960000    reduced_to: 97  - symbol: Mo # 144    coordinates: [  0.750000000000000,  0.750000000000000,  0.666799990000000 ]    mass: 95.960000    reduced_to: 97born_effective_charge:- # 1 (Se)  - [  0.922333560000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.922333560000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  0.540067450000000 ]- # 2 (Se)  - [  0.903396550000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.903396550000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  0.452293430000000 ]- # 3 (Mo)  - [ -1.825730110000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -1.825730110000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.992360880000000 ]dielectric_constant:  - [ 16.307231519999998,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 16.307231510000001,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  8.083900090000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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