# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1a72e132-10dd-4c8b-a078-78fe9cf97b8f/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 Ge2Te5As2 / P-3m1 (164) / materials id 14791](https://mdr.nims.go.jp/datasets/af3b04a4-d0a1-4b16-a32b-f57e1ab09022)

## 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: "P-3m1"  number: 164  Hall_symbol: "-P 3 2\""supercell_matrix:- [   4,   0,   0 ]- [   0,   4,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     4.091752920000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.045876460000000,     3.543561980000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.413599380000001 ] # c  points:  - symbol: Ge # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.606611070000000 ]    mass: 72.640000  - symbol: Ge # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.393388930000000 ]    mass: 72.640000  - symbol: As # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.821368320000000 ]    mass: 74.921600  - symbol: As # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.178631680000000 ]    mass: 74.921600  - symbol: Te # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.709820260000000 ]    mass: 127.600000  - symbol: Te # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.915587300000000 ]    mass: 127.600000  - symbol: Te # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.084412700000000 ]    mass: 127.600000  - symbol: Te # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 127.600000  - symbol: Te # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.290179740000000 ]    mass: 127.600000  reciprocal_lattice: # without 2pi  - [     0.244394033450094,     0.141100960790871,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.282201921581741,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.060925088814980 ] # c*unit_cell:  lattice:  - [     4.091752920000000,    -0.000000000000000,     0.000000000000000 ] # a  - [    -2.045876460000000,     3.543561980000000,     0.000000000000000 ] # b  - [    -0.000000000000000,     0.000000000000000,    16.413599380000001 ] # c  points:  - symbol: Ge # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.606611070000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.393388930000000 ]    mass: 72.640000    reduced_to: 2  - symbol: As # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.821368320000000 ]    mass: 74.921600    reduced_to: 3  - symbol: As # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.178631680000000 ]    mass: 74.921600    reduced_to: 4  - symbol: Te # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.709820260000000 ]    mass: 127.600000    reduced_to: 5  - symbol: Te # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.915587300000000 ]    mass: 127.600000    reduced_to: 6  - symbol: Te # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.084412700000000 ]    mass: 127.600000    reduced_to: 7  - symbol: Te # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 8  - symbol: Te # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.290179740000000 ]    mass: 127.600000    reduced_to: 9supercell:  lattice:  - [    16.367011680000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -8.183505840000000,    14.174247919999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.413599380000001 ] # c  points:  - symbol: Ge # 1    coordinates: [  0.083333332500000,  0.166666667500000,  0.606611070000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 2    coordinates: [  0.333333332500000,  0.166666667500000,  0.606611070000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 3    coordinates: [  0.583333332500000,  0.166666667500000,  0.606611070000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 4    coordinates: [  0.833333332500000,  0.166666667500000,  0.606611070000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 5    coordinates: [  0.083333332500000,  0.416666667500000,  0.606611070000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 6    coordinates: [  0.333333332500000,  0.416666667500000,  0.606611070000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 7    coordinates: [  0.583333332500000,  0.416666667500000,  0.606611070000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 8    coordinates: [  0.833333332500000,  0.416666667500000,  0.606611070000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 9    coordinates: [  0.083333332500000,  0.666666667500000,  0.606611070000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 10    coordinates: [  0.333333332500000,  0.666666667500000,  0.606611070000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 11    coordinates: [  0.583333332500000,  0.666666667500000,  0.606611070000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 12    coordinates: [  0.833333332500000,  0.666666667500000,  0.606611070000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 13    coordinates: [  0.083333332500000,  0.916666667500000,  0.606611070000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 14    coordinates: [  0.333333332500000,  0.916666667500000,  0.606611070000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 15    coordinates: [  0.583333332500000,  0.916666667500000,  0.606611070000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 16    coordinates: [  0.833333332500000,  0.916666667500000,  0.606611070000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 17    coordinates: [  0.166666667500000,  0.083333332500000,  0.393388930000000 ]    mass: 72.640000    reduced_to: 17  - symbol: Ge # 18    coordinates: [  0.416666667500000,  0.083333332500000,  0.393388930000000 ]    mass: 72.640000    reduced_to: 17  - symbol: Ge # 19    coordinates: [  0.666666667500000,  0.083333332500000,  0.393388930000000 ]    mass: 72.640000    reduced_to: 17  - symbol: Ge # 20    coordinates: [  0.916666667500000,  0.083333332500000,  0.393388930000000 ]    mass: 72.640000    reduced_to: 17  - 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symbol: Te # 133    coordinates: [  0.083333332500000,  0.416666667500000,  0.290179740000000 ]    mass: 127.600000    reduced_to: 129  - symbol: Te # 134    coordinates: [  0.333333332500000,  0.416666667500000,  0.290179740000000 ]    mass: 127.600000    reduced_to: 129  - symbol: Te # 135    coordinates: [  0.583333332500000,  0.416666667500000,  0.290179740000000 ]    mass: 127.600000    reduced_to: 129  - symbol: Te # 136    coordinates: [  0.833333332500000,  0.416666667500000,  0.290179740000000 ]    mass: 127.600000    reduced_to: 129  - symbol: Te # 137    coordinates: [  0.083333332500000,  0.666666667500000,  0.290179740000000 ]    mass: 127.600000    reduced_to: 129  - symbol: Te # 138    coordinates: [  0.333333332500000,  0.666666667500000,  0.290179740000000 ]    mass: 127.600000    reduced_to: 129  - symbol: Te # 139    coordinates: [  0.583333332500000,  0.666666667500000,  0.290179740000000 ]    mass: 127.600000    reduced_to: 129  - symbol: Te # 140    coordinates: [  0.833333332500000,  0.666666667500000,  0.290179740000000 ]    mass: 127.600000    reduced_to: 129  - symbol: Te # 141    coordinates: [  0.083333332500000,  0.916666667500000,  0.290179740000000 ]    mass: 127.600000    reduced_to: 129  - symbol: Te # 142    coordinates: [  0.333333332500000,  0.916666667500000,  0.290179740000000 ]    mass: 127.600000    reduced_to: 129  - symbol: Te # 143    coordinates: [  0.583333332500000,  0.916666667500000,  0.290179740000000 ]    mass: 127.600000    reduced_to: 129  - symbol: Te # 144    coordinates: [  0.833333332500000,  0.916666667500000,  0.290179740000000 ]    mass: 127.600000    reduced_to: 129born_effective_charge:- # 1 (Ge)  - [ 10.851486230000001,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 10.851486230000001,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  6.284169170000000 ]- # 2 (Ge)  - [ 10.851486230000001,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 10.851486230000001,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  6.284169170000000 ]- # 3 (As)  - [ 15.731152050000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 15.731152050000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.020260700000000 ]- # 4 (As)  - [ 15.731152050000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 15.731152050000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.020260700000000 ]- # 5 (Te)  - [ -10.610311950000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -10.610311950000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -6.495178850000000 ]- # 6 (Te)  - [ -10.257309740000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -10.257309740000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.356042050000000 ]- # 7 (Te)  - [ -10.257309740000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -10.257309740000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.356042050000000 ]- # 8 (Te)  - [ -11.430033180000001,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -11.430033180000001,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -6.906417930000000 ]- # 9 (Te)  - [ -10.610311950000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -10.610311950000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -6.495178850000000 ]dielectric_constant:  - [ 221.239262300000007,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 221.239262289999999,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, 84.535917549999994 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0326378500000000,  0.0000391200000000,  0.0762995600000000 ]  - [   0.0041682200000000, -0.0000509100000000,  0.0763287500000000 ]  - [   0.0005445600000000,  0.0000063300000000,  0.0763443000000000 ]  - [   0.0041125700000000,  0.0000627200000000,  0.0763603500000000 ]  - [   0.0000659200000000, -0.0024028100000000,  0.0746483100000000 ]  - [   0.0000651600000000,  0.0024081400000000,  0.0780628300000000 ]  - [   0.0003371100000000,  0.0000905500000000,  0.0764566300000000 ]  - [   0.0003371400000000, -0.0000913100000000,  0.0762364400000000 ]  - [  -0.0001054600000000, -0.0003744000000000,  0.0760014400000000 ]  - [   0.0001797300000000,  0.0000007700000000,  0.0763490800000000 ]  - [  -0.0001053100000000,  0.0003680400000000,  0.0766918900000000 ]  - [   0.0001794500000000, -0.0000018000000000,  0.0763464200000000 ]  - [   0.0000663100000000, -0.0023011900000000,  0.0746188600000000 ]  - [   0.0003370400000000, -0.0000914300000000,  0.0762813800000000 ]  - [   0.0003374600000000,  0.0000907900000000,  0.0764146900000000 ]  - [   0.0000659500000000,  0.0022817800000000,  0.0780653300000000 ]  - [  -0.0002376300000000, -0.0025814500000000, -0.0780892100000000 ]  - [   0.0002751800000000, -0.0001220700000000, -0.0763631000000000 ]  - [   0.0002724200000000,  0.0001238400000000, -0.0763373700000000 ]  - 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[  -0.0009761000000000, -0.0000055200000000,  0.0728754600000000 ]  - [   0.0000953500000000,  0.0008183900000000,  0.0733897200000000 ]  - [  -0.0002602200000000,  0.0001066400000000,  0.0730113500000000 ]  - [  -0.0002617400000000, -0.0001056100000000,  0.0727467800000000 ]  - [   0.0000937900000000, -0.0008141600000000,  0.0723676300000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [  -0.0000000000000000,  0.0000000000000000,  0.0490212200000000 ]  - [   0.0000194800000000,  0.0019803900000000,  0.0728523300000000 ]  - [  -0.0000000000000000,  0.0003981500000000,  0.0758402300000000 ]  - [  -0.0000194800000000,  0.0019803900000000,  0.0728523300000000 ]  - [  -0.0017248100000000, -0.0009733200000000,  0.0728523300000000 ]  - [   0.0017248100000000, -0.0009733200000000,  0.0728523300000000 ]  - [   0.0000673800000000,  0.0000389000000000,  0.0759283600000000 ]  - [  -0.0000673800000000,  0.0000389000000000,  0.0759283600000000 ]  - 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