# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7ee02538-526c-4a7c-bf0c-c8608c36c44e/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 Ca2BeSi2O7 / P-42_1m (113) / materials id 6208](https://mdr.nims.go.jp/datasets/12074dcd-7934-4b52-8688-bae4021decd1)

## 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-42_1m"  number: 113  Hall_symbol: "P -4 2ab"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     7.408134620000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.408134620000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.971972720000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 9.012182  - symbol: Be # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 9.012182  - symbol: O  # 3    coordinates: [  0.087147490000000,  0.163258860000000,  0.816416190000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.912852510000000,  0.836741140000000,  0.816416190000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.163258860000000,  0.912852510000000,  0.183583810000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.836741140000000,  0.087147490000000,  0.183583810000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.412852510000000,  0.663258860000000,  0.183583810000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.663258860000000,  0.587147490000000,  0.816416190000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.336741140000000,  0.412852510000000,  0.816416190000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.587147490000000,  0.336741140000000,  0.183583810000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.831208000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.168792000000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.139960750000000,  0.360039250000000,  0.284999280000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.360039250000000,  0.860039250000000,  0.715000720000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.639960750000000,  0.139960750000000,  0.715000720000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.860039250000000,  0.639960750000000,  0.284999280000000 ]    mass: 15.999400  - symbol: Si # 17    coordinates: [  0.852171040000000,  0.647828960000000,  0.960952890000000 ]    mass: 28.085500  - symbol: Si # 18    coordinates: [  0.647828960000000,  0.147828960000000,  0.039047110000000 ]    mass: 28.085500  - symbol: Si # 19    coordinates: [  0.352171040000000,  0.852171040000000,  0.039047110000000 ]    mass: 28.085500  - symbol: Si # 20    coordinates: [  0.147828960000000,  0.352171040000000,  0.960952890000000 ]    mass: 28.085500  - symbol: Ca # 21    coordinates: [  0.663846530000000,  0.836153470000000,  0.513562190000000 ]    mass: 40.078000  - symbol: Ca # 22    coordinates: [  0.836153470000000,  0.336153470000000,  0.486437810000000 ]    mass: 40.078000  - symbol: Ca # 23    coordinates: [  0.163846530000000,  0.663846530000000,  0.486437810000000 ]    mass: 40.078000  - symbol: Ca # 24    coordinates: [  0.336153470000000,  0.163846530000000,  0.513562190000000 ]    mass: 40.078000  reciprocal_lattice: # without 2pi  - [     0.134986747851512,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.134986747851512,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.201127410851924 ] # c*unit_cell:  lattice:  - [     7.408134620000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.408134620000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.971972720000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.087147490000000,  0.163258860000000,  0.816416190000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.912852510000000,  0.836741140000000,  0.816416190000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.163258860000000,  0.912852510000000,  0.183583810000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.836741140000000,  0.087147490000000,  0.183583810000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.412852510000000,  0.663258860000000,  0.183583810000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.663258860000000,  0.587147490000000,  0.816416190000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.336741140000000,  0.412852510000000,  0.816416190000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.587147490000000,  0.336741140000000,  0.183583810000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.831208000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.168792000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.139960750000000,  0.360039250000000,  0.284999280000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.360039250000000,  0.860039250000000,  0.715000720000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.639960750000000,  0.139960750000000,  0.715000720000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.860039250000000,  0.639960750000000,  0.284999280000000 ]    mass: 15.999400    reduced_to: 16  - symbol: Si # 17    coordinates: [  0.852171040000000,  0.647828960000000,  0.960952890000000 ]    mass: 28.085500    reduced_to: 17  - symbol: Si # 18    coordinates: [  0.647828960000000,  0.147828960000000,  0.039047110000000 ]    mass: 28.085500    reduced_to: 18  - symbol: Si # 19    coordinates: [  0.352171040000000,  0.852171040000000,  0.039047110000000 ]    mass: 28.085500    reduced_to: 19  - symbol: Si # 20    coordinates: [  0.147828960000000,  0.352171040000000,  0.960952890000000 ]    mass: 28.085500    reduced_to: 20  - symbol: Ca # 21    coordinates: [  0.663846530000000,  0.836153470000000,  0.513562190000000 ]    mass: 40.078000    reduced_to: 21  - symbol: Ca # 22    coordinates: [  0.836153470000000,  0.336153470000000,  0.486437810000000 ]    mass: 40.078000    reduced_to: 22  - symbol: Ca # 23    coordinates: [  0.163846530000000,  0.663846530000000,  0.486437810000000 ]    mass: 40.078000    reduced_to: 23  - symbol: Ca # 24    coordinates: [  0.336153470000000,  0.163846530000000,  0.513562190000000 ]    mass: 40.078000    reduced_to: 24supercell:  lattice:  - [     7.408134620000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.408134620000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.943945440000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.087147490000000,  0.163258860000000,  0.408208095000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.087147490000000,  0.163258860000000,  0.908208095000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.912852510000000,  0.836741140000000,  0.408208095000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.912852510000000,  0.836741140000000,  0.908208095000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.163258860000000,  0.912852510000000,  0.091791905000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.163258860000000,  0.912852510000000,  0.591791905000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.836741140000000,  0.087147490000000,  0.091791905000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.836741140000000,  0.087147490000000,  0.591791905000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.412852510000000,  0.663258860000000,  0.091791905000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.412852510000000,  0.663258860000000,  0.591791905000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.663258860000000,  0.587147490000000,  0.408208095000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.663258860000000,  0.587147490000000,  0.908208095000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.336741140000000,  0.412852510000000,  0.408208095000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.336741140000000,  0.412852510000000,  0.908208095000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.587147490000000,  0.336741140000000,  0.091791905000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.587147490000000,  0.336741140000000,  0.591791905000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.000000000000000,  0.500000000000000,  0.415604000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.915604000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.500000000000000,  0.000000000000000,  0.084396000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.500000000000000,  0.000000000000000,  0.584396000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.139960750000000,  0.360039250000000,  0.142499640000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.139960750000000,  0.360039250000000,  0.642499640000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.360039250000000,  0.860039250000000,  0.357500360000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.360039250000000,  0.860039250000000,  0.857500360000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.639960750000000,  0.139960750000000,  0.357500360000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.639960750000000,  0.139960750000000,  0.857500360000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.860039250000000,  0.639960750000000,  0.142499640000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.860039250000000,  0.639960750000000,  0.642499640000000 ]    mass: 15.999400    reduced_to: 31  - symbol: Si # 33    coordinates: [  0.852171040000000,  0.647828960000000,  0.480476445000000 ]    mass: 28.085500    reduced_to: 33  - symbol: Si # 34    coordinates: [  0.852171040000000,  0.647828960000000,  0.980476445000000 ]    mass: 28.085500    reduced_to: 33  - symbol: Si # 35    coordinates: [  0.647828960000000,  0.147828960000000,  0.019523555000000 ]    mass: 28.085500    reduced_to: 35  - symbol: Si # 36    coordinates: [  0.647828960000000,  0.147828960000000,  0.519523555000000 ]    mass: 28.085500    reduced_to: 35  - symbol: Si # 37    coordinates: [  0.352171040000000,  0.852171040000000,  0.019523555000000 ]    mass: 28.085500    reduced_to: 37  - symbol: Si # 38    coordinates: [  0.352171040000000,  0.852171040000000,  0.519523555000000 ]    mass: 28.085500    reduced_to: 37  - symbol: Si # 39    coordinates: [  0.147828960000000,  0.352171040000000,  0.480476445000000 ]    mass: 28.085500    reduced_to: 39  - symbol: Si # 40    coordinates: [  0.147828960000000,  0.352171040000000,  0.980476445000000 ]    mass: 28.085500    reduced_to: 39  - symbol: Ca # 41    coordinates: [  0.663846530000000,  0.836153470000000,  0.256781095000000 ]    mass: 40.078000    reduced_to: 41  - symbol: Ca # 42    coordinates: [  0.663846530000000,  0.836153470000000,  0.756781095000000 ]    mass: 40.078000    reduced_to: 41  - symbol: Ca # 43    coordinates: [  0.836153470000000,  0.336153470000000,  0.243218905000000 ]    mass: 40.078000    reduced_to: 43  - symbol: Ca # 44    coordinates: [  0.836153470000000,  0.336153470000000,  0.743218905000000 ]    mass: 40.078000    reduced_to: 43  - symbol: Ca # 45    coordinates: [  0.163846530000000,  0.663846530000000,  0.243218905000000 ]    mass: 40.078000    reduced_to: 45  - symbol: Ca # 46    coordinates: [  0.163846530000000,  0.663846530000000,  0.743218905000000 ]    mass: 40.078000    reduced_to: 45  - symbol: Ca # 47    coordinates: [  0.336153470000000,  0.163846530000000,  0.256781095000000 ]    mass: 40.078000    reduced_to: 47  - symbol: Ca # 48    coordinates: [  0.336153470000000,  0.163846530000000,  0.756781095000000 ]    mass: 40.078000    reduced_to: 47born_effective_charge:- # 1 (Be)  - [  2.149238610000000, -0.026810060000000,  0.000000000000000 ]  - [  0.026810060000000,  2.149238610000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.432562800000000 ]- # 2 (Be)  - [  2.149238610000000,  0.026810060000000,  0.000000000000000 ]  - [ -0.026810060000000,  2.149238610000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.432562800000000 ]- # 3 (O)  - [ -1.660702790000000, -0.170332580000000,  0.161673580000000 ]  - [ -0.251574410000000, -2.048595620000000, -0.009341670000000 ]  - [  0.136601270000000,  0.031688910000000, -1.596701780000000 ]- # 4 (O)  - [ -1.660702790000000, -0.170332580000000, -0.161673580000000 ]  - [ -0.251574410000000, -2.048595620000000,  0.009341670000000 ]  - [ -0.136601270000000, -0.031688910000000, -1.596701780000000 ]- # 5 (O)  - [ -2.048595620000000,  0.251574410000000,  0.009341670000000 ]  - [  0.170332580000000, -1.660702790000000,  0.161673580000000 ]  - [ -0.031688910000000,  0.136601270000000, -1.596701780000000 ]- # 6 (O)  - [ -2.048595620000000,  0.251574410000000, -0.009341670000000 ]  - [  0.170332580000000, -1.660702790000000, -0.161673580000000 ]  - [  0.031688910000000, -0.136601270000000, -1.596701780000000 ]- # 7 (O)  - [ -1.660702790000000,  0.170332580000000,  0.161673580000000 ]  - [  0.251574410000000, -2.048595620000000,  0.009341670000000 ]  - [  0.136601270000000, -0.031688910000000, -1.596701780000000 ]- # 8 (O)  - [ -2.048595620000000, -0.251574410000000, -0.009341670000000 ]  - [ -0.170332580000000, -1.660702790000000,  0.161673580000000 ]  - [  0.031688910000000,  0.136601270000000, -1.596701780000000 ]- # 9 (O)  - [ -2.048595620000000, -0.251574410000000,  0.009341670000000 ]  - [ -0.170332580000000, -1.660702790000000, -0.161673580000000 ]  - [ -0.031688910000000, -0.136601270000000, -1.596701780000000 ]- # 10 (O)  - [ -1.660702790000000,  0.170332580000000, -0.161673580000000 ]  - [  0.251574410000000, -2.048595620000000, -0.009341670000000 ]  - [ -0.136601270000000,  0.031688910000000, -1.596701780000000 ]- # 11 (O)  - [ -2.037724610000000,  0.696450890000000,  0.000000000000000 ]  - [  0.696450900000000, -2.037724610000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.677207690000000 ]- # 12 (O)  - [ -2.037724610000000, -0.696450900000000,  0.000000000000000 ]  - [ -0.696450890000000, -2.037724610000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.677207690000000 ]- # 13 (O)  - [ -1.586648620000000,  0.107232250000000, -0.000898200000000 ]  - [  0.107232250000000, -1.586648620000000,  0.000898200000000 ]  - [  0.024443330000000, -0.024443330000000, -2.225344270000000 ]- # 14 (O)  - [ -1.586648620000001, -0.107232250000000, -0.000898200000000 ]  - [ -0.107232250000000, -1.586648620000001, -0.000898200000000 ]  - [  0.024443330000000,  0.024443330000000, -2.225344270000000 ]- # 15 (O)  - [ -1.586648620000001, -0.107232250000000,  0.000898200000000 ]  - [ -0.107232250000000, -1.586648620000001,  0.000898200000000 ]  - [ -0.024443330000000, -0.024443330000000, -2.225344270000000 ]- # 16 (O)  - [ -1.586648620000001,  0.107232250000000,  0.000898200000000 ]  - [  0.107232250000000, -1.586648620000001, -0.000898200000000 ]  - [ -0.024443330000000,  0.024443330000000, -2.225344270000000 ]- # 17 (Si)  - [  2.896112030000000, -0.034915650000000,  0.012374880000000 ]  - [ -0.034915650000000,  2.896112030000000, -0.012374880000000 ]  - [  0.053128720000000, -0.053128720000000,  2.975378680000000 ]- # 18 (Si)  - [  2.896112030000000,  0.034915650000000,  0.012374880000000 ]  - [  0.034915650000000,  2.896112030000000,  0.012374880000000 ]  - [  0.053128720000000,  0.053128720000000,  2.975378680000000 ]- # 19 (Si)  - [  2.896112030000000,  0.034915650000000, -0.012374880000000 ]  - [  0.034915650000000,  2.896112030000000, -0.012374880000000 ]  - [ -0.053128720000000, -0.053128720000000,  2.975378680000000 ]- # 20 (Si)  - [  2.896112030000000, -0.034915650000000, -0.012374880000000 ]  - [ -0.034915650000000,  2.896112030000000,  0.012374880000000 ]  - [ -0.053128720000000,  0.053128720000000,  2.975378680000000 ]- # 21 (Ca)  - [  2.344078000000000, -0.256838920000000,  0.091131990000000 ]  - [ -0.256838920000000,  2.344078000000000, -0.091131990000000 ]  - [ -0.015905050000000,  0.015905050000000,  2.565691580000000 ]- # 22 (Ca)  - [  2.344078000000000,  0.256838920000000,  0.091131990000000 ]  - [  0.256838920000000,  2.344078000000000,  0.091131990000000 ]  - [ -0.015905050000000, -0.015905050000000,  2.565691580000000 ]- # 23 (Ca)  - [  2.344078000000000,  0.256838920000000, -0.091131990000000 ]  - [  0.256838920000000,  2.344078000000000, -0.091131990000000 ]  - [  0.015905050000000,  0.015905050000000,  2.565691580000000 ]- # 24 (Ca)  - [  2.344078000000000, -0.256838920000000, -0.091131990000000 ]  - [ -0.256838920000000,  2.344078000000000,  0.091131990000000 ]  - [  0.015905050000000, -0.015905050000000,  2.565691580000000 ]dielectric_constant:  - [  3.040191220000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.040191220000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.087854290000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1588298300000000,  0.0000195500000000, -0.0014517000000000 ]  - [  -0.0012374600000000,  0.0000001300000000,  0.0000008100000000 ]  - [   0.0040320900000000, -0.0034475800000000, -0.0000040500000000 ]  - [   0.0012253600000000, -0.0002519800000000, -0.0000005200000000 ]  - [   0.0012608800000000, -0.0000379300000000, -0.0000571900000000 ]  - [   0.0237770300000000,  0.0088065900000000, -0.0084660700000000 ]  - [   0.0012141700000000, -0.0002682600000000,  0.0000327100000000 ]  - [   0.0236304600000000,  0.0081917000000000,  0.0081944800000000 ]  - [   0.0356701200000000, -0.0090519200000000,  0.0164541600000000 ]  - [   0.0006560100000000,  0.0001974100000000,  0.0003863900000000 ]  - [   0.0334318700000000, -0.0078596100000000, -0.0148366000000000 ]  - 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