# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2f43f5d7-c34f-4b8a-8ace-8af723a2903e/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 Ba2Ge2Te5 / Pna2_1 (33) / materials id 17885](https://mdr.nims.go.jp/datasets/fd7ca48a-9a60-4128-9e0d-120649291757)

## 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: "Pna2_1"  number: 33  Hall_symbol: "P 2c -2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    13.227559870000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.083652270000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.969068310000001 ] # c  points:  - symbol: Ge # 1    coordinates: [  0.024138870000000,  0.175312040000000,  0.731129370000000 ]    mass: 72.640000  - symbol: Ge # 2    coordinates: [  0.975861130000000,  0.824687960000000,  0.231129370000000 ]    mass: 72.640000  - symbol: Ge # 3    coordinates: [  0.524138870000000,  0.324687960000000,  0.731129370000000 ]    mass: 72.640000  - symbol: Ge # 4    coordinates: [  0.475861130000000,  0.675312040000000,  0.231129370000000 ]    mass: 72.640000  - symbol: Ge # 5    coordinates: [  0.935486300000000,  0.021312320000000,  0.564108390000000 ]    mass: 72.640000  - symbol: Ge # 6    coordinates: [  0.064513700000000,  0.978687680000000,  0.064108390000000 ]    mass: 72.640000  - symbol: Ge # 7    coordinates: [  0.435486300000000,  0.478687680000000,  0.564108390000000 ]    mass: 72.640000  - symbol: Ge # 8    coordinates: [  0.564513700000000,  0.521312320000000,  0.064108390000000 ]    mass: 72.640000  - symbol: Te # 9    coordinates: [  0.921061710000000,  0.200440270000000,  0.362054960000000 ]    mass: 127.600000  - symbol: Te # 10    coordinates: [  0.078938290000000,  0.799559730000000,  0.862054960000000 ]    mass: 127.600000  - symbol: Te # 11    coordinates: [  0.421061710000000,  0.299559730000000,  0.362054960000000 ]    mass: 127.600000  - symbol: Te # 12    coordinates: [  0.578938290000000,  0.700440270000000,  0.862054960000000 ]    mass: 127.600000  - symbol: Te # 13    coordinates: [  0.943294670000000,  0.183373940000000,  0.972519690000000 ]    mass: 127.600000  - symbol: Te # 14    coordinates: [  0.056705330000000,  0.816626060000000,  0.472519690000000 ]    mass: 127.600000  - symbol: Te # 15    coordinates: [  0.443294670000000,  0.316626060000000,  0.972519690000000 ]    mass: 127.600000  - symbol: Te # 16    coordinates: [  0.556705330000000,  0.683373940000000,  0.472519690000000 ]    mass: 127.600000  - symbol: Te # 17    coordinates: [  0.783566450000000,  0.872593600000000,  0.658359950000000 ]    mass: 127.600000  - symbol: Te # 18    coordinates: [  0.216433550000000,  0.127406400000000,  0.158359950000000 ]    mass: 127.600000  - symbol: Te # 19    coordinates: [  0.283566450000000,  0.627406400000000,  0.658359950000000 ]    mass: 127.600000  - symbol: Te # 20    coordinates: [  0.716433550000000,  0.372593600000000,  0.158359950000000 ]    mass: 127.600000  - symbol: Te # 21    coordinates: [  0.220831380000000,  0.154865030000000,  0.702991640000000 ]    mass: 127.600000  - symbol: Te # 22    coordinates: [  0.779168620000000,  0.845134970000000,  0.202991640000000 ]    mass: 127.600000  - symbol: Te # 23    coordinates: [  0.720831380000000,  0.345134970000000,  0.702991640000000 ]    mass: 127.600000  - symbol: Te # 24    coordinates: [  0.279168620000000,  0.654865030000000,  0.202991640000000 ]    mass: 127.600000  - symbol: Te # 25    coordinates: [  0.994885350000000,  0.455726710000000,  0.680170190000000 ]    mass: 127.600000  - symbol: Te # 26    coordinates: [  0.005114650000000,  0.544273290000000,  0.180170190000000 ]    mass: 127.600000  - symbol: Te # 27    coordinates: [  0.494885350000000,  0.044273290000000,  0.680170190000000 ]    mass: 127.600000  - symbol: Te # 28    coordinates: [  0.505114650000000,  0.955726710000000,  0.180170190000000 ]    mass: 127.600000  - symbol: Ba # 29    coordinates: [  0.834550750000000,  0.606122970000000,  0.920079210000000 ]    mass: 137.327000  - symbol: Ba # 30    coordinates: [  0.165449250000000,  0.393877030000000,  0.420079210000000 ]    mass: 137.327000  - symbol: Ba # 31    coordinates: [  0.334550750000000,  0.893877030000000,  0.920079210000000 ]    mass: 137.327000  - symbol: Ba # 32    coordinates: [  0.665449250000000,  0.106122970000000,  0.420079210000000 ]    mass: 137.327000  - symbol: Ba # 33    coordinates: [  0.819966200000000,  0.562319860000000,  0.436086610000000 ]    mass: 137.327000  - symbol: Ba # 34    coordinates: [  0.180033800000000,  0.437680140000000,  0.936086610000000 ]    mass: 137.327000  - symbol: Ba # 35    coordinates: [  0.319966200000000,  0.937680140000000,  0.436086610000000 ]    mass: 137.327000  - symbol: Ba # 36    coordinates: [  0.680033800000000,  0.062319860000000,  0.936086610000000 ]    mass: 137.327000  reciprocal_lattice: # without 2pi  - [     0.075599733422337,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.110087877681386,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.100310276638078 ] # c*unit_cell:  lattice:  - [    13.227559870000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.083652270000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.969068310000001 ] # c  points:  - symbol: Ge # 1    coordinates: [  0.024138870000000,  0.175312040000000,  0.731129370000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 2    coordinates: [  0.975861130000000,  0.824687960000000,  0.231129370000000 ]    mass: 72.640000    reduced_to: 2  - symbol: Ge # 3    coordinates: [  0.524138870000000,  0.324687960000000,  0.731129370000000 ]    mass: 72.640000    reduced_to: 3  - symbol: Ge # 4    coordinates: [  0.475861130000000,  0.675312040000000,  0.231129370000000 ]    mass: 72.640000    reduced_to: 4  - symbol: Ge # 5    coordinates: [  0.935486300000000,  0.021312320000000,  0.564108390000000 ]    mass: 72.640000    reduced_to: 5  - symbol: Ge # 6    coordinates: [  0.064513700000000,  0.978687680000000,  0.064108390000000 ]    mass: 72.640000    reduced_to: 6  - symbol: Ge # 7    coordinates: [  0.435486300000000,  0.478687680000000,  0.564108390000000 ]    mass: 72.640000    reduced_to: 7  - symbol: Ge # 8    coordinates: [  0.564513700000000,  0.521312320000000,  0.064108390000000 ]    mass: 72.640000    reduced_to: 8  - symbol: Te # 9    coordinates: [  0.921061710000000,  0.200440270000000,  0.362054960000000 ]    mass: 127.600000    reduced_to: 9  - symbol: Te # 10    coordinates: [  0.078938290000000,  0.799559730000000,  0.862054960000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 11    coordinates: [  0.421061710000000,  0.299559730000000,  0.362054960000000 ]    mass: 127.600000    reduced_to: 11  - symbol: Te # 12    coordinates: [  0.578938290000000,  0.700440270000000,  0.862054960000000 ]    mass: 127.600000    reduced_to: 12  - symbol: Te # 13    coordinates: [  0.943294670000000,  0.183373940000000,  0.972519690000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 14    coordinates: [  0.056705330000000,  0.816626060000000,  0.472519690000000 ]    mass: 127.600000    reduced_to: 14  - symbol: Te # 15    coordinates: [  0.443294670000000,  0.316626060000000,  0.972519690000000 ]    mass: 127.600000    reduced_to: 15  - symbol: Te # 16    coordinates: [  0.556705330000000,  0.683373940000000,  0.472519690000000 ]    mass: 127.600000    reduced_to: 16  - symbol: Te # 17    coordinates: [  0.783566450000000,  0.872593600000000,  0.658359950000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 18    coordinates: [  0.216433550000000,  0.127406400000000,  0.158359950000000 ]    mass: 127.600000    reduced_to: 18  - symbol: Te # 19    coordinates: [  0.283566450000000,  0.627406400000000,  0.658359950000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 20    coordinates: [  0.716433550000000,  0.372593600000000,  0.158359950000000 ]    mass: 127.600000    reduced_to: 20  - symbol: Te # 21    coordinates: [  0.220831380000000,  0.154865030000000,  0.702991640000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 22    coordinates: [  0.779168620000000,  0.845134970000000,  0.202991640000000 ]    mass: 127.600000    reduced_to: 22  - symbol: Te # 23    coordinates: [  0.720831380000000,  0.345134970000000,  0.702991640000000 ]    mass: 127.600000    reduced_to: 23  - symbol: Te # 24    coordinates: [  0.279168620000000,  0.654865030000000,  0.202991640000000 ]    mass: 127.600000    reduced_to: 24  - symbol: Te # 25    coordinates: [  0.994885350000000,  0.455726710000000,  0.680170190000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 26    coordinates: [  0.005114650000000,  0.544273290000000,  0.180170190000000 ]    mass: 127.600000    reduced_to: 26  - symbol: Te # 27    coordinates: [  0.494885350000000,  0.044273290000000,  0.680170190000000 ]    mass: 127.600000    reduced_to: 27  - symbol: Te # 28    coordinates: [  0.505114650000000,  0.955726710000000,  0.180170190000000 ]    mass: 127.600000    reduced_to: 28  - symbol: Ba # 29    coordinates: [  0.834550750000000,  0.606122970000000,  0.920079210000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 30    coordinates: [  0.165449250000000,  0.393877030000000,  0.420079210000000 ]    mass: 137.327000    reduced_to: 30  - symbol: Ba # 31    coordinates: [  0.334550750000000,  0.893877030000000,  0.920079210000000 ]    mass: 137.327000    reduced_to: 31  - symbol: Ba # 32    coordinates: [  0.665449250000000,  0.106122970000000,  0.420079210000000 ]    mass: 137.327000    reduced_to: 32  - symbol: Ba # 33    coordinates: [  0.819966200000000,  0.562319860000000,  0.436086610000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 34    coordinates: [  0.180033800000000,  0.437680140000000,  0.936086610000000 ]    mass: 137.327000    reduced_to: 34  - symbol: Ba # 35    coordinates: [  0.319966200000000,  0.937680140000000,  0.436086610000000 ]    mass: 137.327000    reduced_to: 35  - symbol: Ba # 36    coordinates: [  0.680033800000000,  0.062319860000000,  0.936086610000000 ]    mass: 137.327000    reduced_to: 36supercell:  lattice:  - [    13.227559870000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    18.167304540000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.938136620000002 ] # c  points:  - symbol: Ge # 1    coordinates: [  0.024138870000000,  0.087656020000000,  0.365564685000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 2    coordinates: [  0.024138870000000,  0.587656020000000,  0.365564685000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 3    coordinates: [  0.024138870000000,  0.087656020000000,  0.865564685000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 4    coordinates: [  0.024138870000000,  0.587656020000000,  0.865564685000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 5    coordinates: [  0.975861130000000,  0.412343980000000,  0.115564685000000 ]    mass: 72.640000    reduced_to: 5  - symbol: Ge # 6    coordinates: [  0.975861130000000,  0.912343980000000,  0.115564685000000 ]    mass: 72.640000    reduced_to: 5  - symbol: Ge # 7    coordinates: [  0.975861130000000,  0.412343980000000,  0.615564685000000 ]    mass: 72.640000    reduced_to: 5  - symbol: Ge # 8    coordinates: [  0.975861130000000,  0.912343980000000,  0.615564685000000 ]    mass: 72.640000    reduced_to: 5  - symbol: Ge # 9    coordinates: [  0.524138870000000,  0.162343980000000,  0.365564685000000 ]    mass: 72.640000    reduced_to: 9  - symbol: Ge # 10    coordinates: [  0.524138870000000,  0.662343980000000,  0.365564685000000 ]    mass: 72.640000    reduced_to: 9  - symbol: Ge # 11    coordinates: [  0.524138870000000,  0.162343980000000,  0.865564685000000 ]    mass: 72.640000    reduced_to: 9  - symbol: Ge # 12    coordinates: [  0.524138870000000,  0.662343980000000,  0.865564685000000 ]    mass: 72.640000    reduced_to: 9  - symbol: Ge # 13    coordinates: [  0.475861130000000,  0.337656020000000,  0.115564685000000 ]    mass: 72.640000    reduced_to: 13  - symbol: Ge # 14    coordinates: [  0.475861130000000,  0.837656020000000,  0.115564685000000 ]    mass: 72.640000    reduced_to: 13  - symbol: Ge # 15    coordinates: [  0.475861130000000,  0.337656020000000,  0.615564685000000 ]    mass: 72.640000    reduced_to: 13  - symbol: Ge # 16    coordinates: [  0.475861130000000,  0.837656020000000,  0.615564685000000 ]    mass: 72.640000    reduced_to: 13  - symbol: Ge # 17    coordinates: [  0.935486300000000,  0.010656160000000,  0.282054195000000 ]    mass: 72.640000    reduced_to: 17  - symbol: Ge # 18    coordinates: [  0.935486300000000,  0.510656160000000,  0.282054195000000 ]    mass: 72.640000    reduced_to: 17  - symbol: Ge # 19    coordinates: [  0.935486300000000,  0.010656160000000,  0.782054195000000 ]    mass: 72.640000    reduced_to: 17  - symbol: Ge # 20    coordinates: [  0.935486300000000,  0.510656160000000,  0.782054195000000 ]    mass: 72.640000    reduced_to: 17  - symbol: Ge # 21    coordinates: [  0.064513700000000,  0.489343840000000,  0.032054195000000 ]    mass: 72.640000    reduced_to: 21  - symbol: Ge # 22    coordinates: [  0.064513700000000,  0.989343840000000,  0.032054195000000 ]    mass: 72.640000    reduced_to: 21  - symbol: Ge # 23    coordinates: [  0.064513700000000,  0.489343840000000,  0.532054195000000 ]    mass: 72.640000    reduced_to: 21  - symbol: Ge # 24    coordinates: [  0.064513700000000,  0.989343840000000,  0.532054195000000 ]    mass: 72.640000    reduced_to: 21  - symbol: Ge # 25    coordinates: [  0.435486300000000,  0.239343840000000,  0.282054195000000 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 26    coordinates: [  0.435486300000000,  0.739343840000000,  0.282054195000000 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 27    coordinates: [  0.435486300000000,  0.239343840000000,  0.782054195000000 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 28    coordinates: [  0.435486300000000,  0.739343840000000,  0.782054195000000 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 29    coordinates: [  0.564513700000000,  0.260656160000000,  0.032054195000000 ]    mass: 72.640000    reduced_to: 29  - symbol: Ge # 30    coordinates: [  0.564513700000000,  0.760656160000000,  0.032054195000000 ]    mass: 72.640000    reduced_to: 29  - symbol: Ge # 31    coordinates: [  0.564513700000000,  0.260656160000000,  0.532054195000000 ]    mass: 72.640000    reduced_to: 29  - symbol: Ge # 32    coordinates: [  0.564513700000000,  0.760656160000000,  0.532054195000000 ]    mass: 72.640000    reduced_to: 29  - symbol: Te # 33    coordinates: [  0.921061710000000,  0.100220135000000,  0.181027480000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 34    coordinates: [  0.921061710000000,  0.600220135000000,  0.181027480000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 35    coordinates: [  0.921061710000000,  0.100220135000000,  0.681027480000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 36    coordinates: [  0.921061710000000,  0.600220135000000,  0.681027480000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 37    coordinates: [  0.078938290000000,  0.399779865000000,  0.431027480000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 38    coordinates: [  0.078938290000000,  0.899779865000000,  0.431027480000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 39    coordinates: [  0.078938290000000,  0.399779865000000,  0.931027480000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 40    coordinates: [  0.078938290000000,  0.899779865000000,  0.931027480000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 41    coordinates: [  0.421061710000000,  0.149779865000000,  0.181027480000000 ]    mass: 127.600000    reduced_to: 41  - symbol: Te # 42    coordinates: [  0.421061710000000,  0.649779865000000,  0.181027480000000 ]    mass: 127.600000    reduced_to: 41  - symbol: Te # 43    coordinates: [  0.421061710000000,  0.149779865000000,  0.681027480000000 ]    mass: 127.600000    reduced_to: 41  - symbol: Te # 44    coordinates: [  0.421061710000000,  0.649779865000000,  0.681027480000000 ]    mass: 127.600000    reduced_to: 41  - symbol: Te # 45    coordinates: [  0.578938290000000,  0.350220135000000,  0.431027480000000 ]    mass: 127.600000    reduced_to: 45  - symbol: Te # 46    coordinates: [  0.578938290000000,  0.850220135000000,  0.431027480000000 ]    mass: 127.600000    reduced_to: 45  - symbol: Te # 47    coordinates: [  0.578938290000000,  0.350220135000000,  0.931027480000000 ]    mass: 127.600000    reduced_to: 45  - symbol: Te # 48    coordinates: [  0.578938290000000,  0.850220135000000,  0.931027480000000 ]    mass: 127.600000    reduced_to: 45  - symbol: Te # 49    coordinates: [  0.943294670000000,  0.091686970000000,  0.486259845000000 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 50    coordinates: [  0.943294670000000,  0.591686970000000,  0.486259845000000 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 51    coordinates: [  0.943294670000000,  0.091686970000000,  0.986259845000000 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 52    coordinates: [  0.943294670000000,  0.591686970000000,  0.986259845000000 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 53    coordinates: [  0.056705330000000,  0.408313030000000,  0.236259845000000 ]    mass: 127.600000    reduced_to: 53  - symbol: Te # 54    coordinates: [  0.056705330000000,  0.908313030000000,  0.236259845000000 ]    mass: 127.600000    reduced_to: 53  - symbol: Te # 55    coordinates: [  0.056705330000000,  0.408313030000000,  0.736259845000000 ]    mass: 127.600000    reduced_to: 53  - symbol: Te # 56    coordinates: [  0.056705330000000,  0.908313030000000,  0.736259845000000 ]    mass: 127.600000    reduced_to: 53  - symbol: Te # 57    coordinates: [  0.443294670000000,  0.158313030000000,  0.486259845000000 ]    mass: 127.600000    reduced_to: 57  - 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