# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/aef1f092-ae93-4693-8038-262a047c0ea3/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 Ca2MgSi2O7 / P-42_1m (113) / materials id 6094](https://mdr.nims.go.jp/datasets/ee37878c-80c6-43e7-9502-5ec9ffafbbfc)

## 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:  - [     7.819096040000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.819096040000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.977915700000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.417836930000000,  0.683639900000000,  0.777045530000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.582163070000000,  0.316360100000000,  0.777045530000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.316360100000000,  0.417836930000000,  0.222954470000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.683639900000000,  0.582163070000000,  0.222954470000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.183639900000000,  0.917836930000000,  0.777045530000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.917836930000000,  0.816360100000000,  0.222954470000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.082163070000000,  0.183639900000000,  0.222954470000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.816360100000000,  0.082163070000000,  0.777045530000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.357728900000000,  0.857728900000000,  0.253713280000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.857728900000000,  0.642271100000000,  0.746286720000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.810559340000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.189440660000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.642271100000000,  0.142271100000000,  0.253713280000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.142271100000000,  0.357728900000000,  0.746286720000000 ]    mass: 15.999400  - symbol: Mg # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000  - symbol: Mg # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000  - symbol: Si # 17    coordinates: [  0.858640450000000,  0.641359550000000,  0.070018120000000 ]    mass: 28.085500  - symbol: Si # 18    coordinates: [  0.641359550000000,  0.141359550000000,  0.929981880000000 ]    mass: 28.085500  - symbol: Si # 19    coordinates: [  0.141359550000000,  0.358640450000000,  0.070018120000000 ]    mass: 28.085500  - symbol: Si # 20    coordinates: [  0.358640450000000,  0.858640450000000,  0.929981880000000 ]    mass: 28.085500  - symbol: Ca # 21    coordinates: [  0.331297480000000,  0.168702520000000,  0.496573550000000 ]    mass: 40.078000  - symbol: Ca # 22    coordinates: [  0.831297480000000,  0.331297480000000,  0.503426450000000 ]    mass: 40.078000  - symbol: Ca # 23    coordinates: [  0.168702520000000,  0.668702520000000,  0.503426450000000 ]    mass: 40.078000  - symbol: Ca # 24    coordinates: [  0.668702520000000,  0.831297480000000,  0.496573550000000 ]    mass: 40.078000  reciprocal_lattice: # without 2pi  - [     0.127892021646021,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.127892021646021,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.200887291040304 ] # c*unit_cell:  lattice:  - [     7.819096040000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.819096040000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.977915700000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.417836930000000,  0.683639900000000,  0.777045530000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.582163070000000,  0.316360100000000,  0.777045530000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.316360100000000,  0.417836930000000,  0.222954470000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.683639900000000,  0.582163070000000,  0.222954470000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.183639900000000,  0.917836930000000,  0.777045530000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.917836930000000,  0.816360100000000,  0.222954470000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.082163070000000,  0.183639900000000,  0.222954470000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.816360100000000,  0.082163070000000,  0.777045530000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.357728900000000,  0.857728900000000,  0.253713280000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.857728900000000,  0.642271100000000,  0.746286720000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.810559340000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.189440660000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.642271100000000,  0.142271100000000,  0.253713280000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.142271100000000,  0.357728900000000,  0.746286720000000 ]    mass: 15.999400    reduced_to: 14  - symbol: Mg # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 15  - symbol: Mg # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 16  - symbol: Si # 17    coordinates: [  0.858640450000000,  0.641359550000000,  0.070018120000000 ]    mass: 28.085500    reduced_to: 17  - symbol: Si # 18    coordinates: [  0.641359550000000,  0.141359550000000,  0.929981880000000 ]    mass: 28.085500    reduced_to: 18  - symbol: Si # 19    coordinates: [  0.141359550000000,  0.358640450000000,  0.070018120000000 ]    mass: 28.085500    reduced_to: 19  - symbol: Si # 20    coordinates: [  0.358640450000000,  0.858640450000000,  0.929981880000000 ]    mass: 28.085500    reduced_to: 20  - symbol: Ca # 21    coordinates: [  0.331297480000000,  0.168702520000000,  0.496573550000000 ]    mass: 40.078000    reduced_to: 21  - symbol: Ca # 22    coordinates: [  0.831297480000000,  0.331297480000000,  0.503426450000000 ]    mass: 40.078000    reduced_to: 22  - symbol: Ca # 23    coordinates: [  0.168702520000000,  0.668702520000000,  0.503426450000000 ]    mass: 40.078000    reduced_to: 23  - symbol: Ca # 24    coordinates: [  0.668702520000000,  0.831297480000000,  0.496573550000000 ]    mass: 40.078000    reduced_to: 24supercell:  lattice:  - [     7.819096040000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.819096040000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.955831399999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.417836930000000,  0.683639900000000,  0.388522765000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.417836930000000,  0.683639900000000,  0.888522765000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.582163070000000,  0.316360100000000,  0.388522765000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.582163070000000,  0.316360100000000,  0.888522765000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.316360100000000,  0.417836930000000,  0.111477235000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.316360100000000,  0.417836930000000,  0.611477235000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.683639900000000,  0.582163070000000,  0.111477235000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.683639900000000,  0.582163070000000,  0.611477235000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.183639900000000,  0.917836930000000,  0.388522765000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.183639900000000,  0.917836930000000,  0.888522765000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.917836930000000,  0.816360100000000,  0.111477235000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.917836930000000,  0.816360100000000,  0.611477235000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.082163070000000,  0.183639900000000,  0.111477235000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.082163070000000,  0.183639900000000,  0.611477235000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.816360100000000,  0.082163070000000,  0.388522765000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.816360100000000,  0.082163070000000,  0.888522765000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.357728900000000,  0.857728900000000,  0.126856640000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.357728900000000,  0.857728900000000,  0.626856640000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.857728900000000,  0.642271100000000,  0.373143360000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.857728900000000,  0.642271100000000,  0.873143360000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.500000000000000,  0.000000000000000,  0.405279670000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.905279670000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.094720330000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.500000000000000,  0.594720330000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.642271100000000,  0.142271100000000,  0.126856640000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.642271100000000,  0.142271100000000,  0.626856640000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.142271100000000,  0.357728900000000,  0.373143360000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.142271100000000,  0.357728900000000,  0.873143360000000 ]    mass: 15.999400    reduced_to: 27  - symbol: Mg # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 29  - symbol: Mg # 30    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 29  - symbol: Mg # 31    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 31  - symbol: Mg # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 31  - symbol: Si # 33    coordinates: [  0.858640450000000,  0.641359550000000,  0.035009060000000 ]    mass: 28.085500    reduced_to: 33  - symbol: Si # 34    coordinates: [  0.858640450000000,  0.641359550000000,  0.535009060000000 ]    mass: 28.085500    reduced_to: 33  - symbol: Si # 35    coordinates: [  0.641359550000000,  0.141359550000000,  0.464990940000000 ]    mass: 28.085500    reduced_to: 35  - symbol: Si # 36    coordinates: [  0.641359550000000,  0.141359550000000,  0.964990940000000 ]    mass: 28.085500    reduced_to: 35  - symbol: Si # 37    coordinates: [  0.141359550000000,  0.358640450000000,  0.035009060000000 ]    mass: 28.085500    reduced_to: 37  - symbol: Si # 38    coordinates: [  0.141359550000000,  0.358640450000000,  0.535009060000000 ]    mass: 28.085500    reduced_to: 37  - symbol: Si # 39    coordinates: [  0.358640450000000,  0.858640450000000,  0.464990940000000 ]    mass: 28.085500    reduced_to: 39  - symbol: Si # 40    coordinates: [  0.358640450000000,  0.858640450000000,  0.964990940000000 ]    mass: 28.085500    reduced_to: 39  - symbol: Ca # 41    coordinates: [  0.331297480000000,  0.168702520000000,  0.248286775000000 ]    mass: 40.078000    reduced_to: 41  - symbol: Ca # 42    coordinates: [  0.331297480000000,  0.168702520000000,  0.748286775000000 ]    mass: 40.078000    reduced_to: 41  - symbol: Ca # 43    coordinates: [  0.831297480000000,  0.331297480000000,  0.251713225000000 ]    mass: 40.078000    reduced_to: 43  - symbol: Ca # 44    coordinates: [  0.831297480000000,  0.331297480000000,  0.751713225000000 ]    mass: 40.078000    reduced_to: 43  - symbol: Ca # 45    coordinates: [  0.168702520000000,  0.668702520000000,  0.251713225000000 ]    mass: 40.078000    reduced_to: 45  - symbol: Ca # 46    coordinates: [  0.168702520000000,  0.668702520000000,  0.751713225000000 ]    mass: 40.078000    reduced_to: 45  - symbol: Ca # 47    coordinates: [  0.668702520000000,  0.831297480000000,  0.248286775000000 ]    mass: 40.078000    reduced_to: 47  - symbol: Ca # 48    coordinates: [  0.668702520000000,  0.831297480000000,  0.748286775000000 ]    mass: 40.078000    reduced_to: 47born_effective_charge:- # 1 (O)  - [ -1.680955240000000,  0.061473830000000, -0.043577080000000 ]  - [  0.150288330000000, -1.903863070000000, -0.186655680000000 ]  - [ -0.055158660000000, -0.074237900000000, -1.618897290000000 ]- # 2 (O)  - [ -1.680955240000000,  0.061473830000000,  0.043577080000000 ]  - [  0.150288330000000, -1.903863070000000,  0.186655680000000 ]  - [  0.055158660000000,  0.074237900000000, -1.618897290000000 ]- # 3 (O)  - [ -1.903863070000000, -0.150288330000000, -0.186655680000000 ]  - [ -0.061473830000000, -1.680955240000000,  0.043577080000000 ]  - [ -0.074237900000000,  0.055158660000000, -1.618897290000000 ]- # 4 (O)  - [ -1.903863070000000, -0.150288330000000,  0.186655680000000 ]  - [ -0.061473830000000, -1.680955240000000, -0.043577080000000 ]  - [  0.074237900000000, -0.055158660000000, -1.618897290000000 ]- # 5 (O)  - [ -1.903863070000000,  0.150288330000000, -0.186655680000000 ]  - [  0.061473830000000, -1.680955240000000, -0.043577080000000 ]  - [ -0.074237900000000, -0.055158660000000, -1.618897290000000 ]- # 6 (O)  - [ -1.680955240000000, -0.061473830000000,  0.043577080000000 ]  - [ -0.150288330000000, -1.903863070000000, -0.186655680000000 ]  - [  0.055158660000000, -0.074237900000000, -1.618897290000000 ]- # 7 (O)  - [ -1.680955240000000, -0.061473830000000, -0.043577080000000 ]  - [ -0.150288330000000, -1.903863070000000,  0.186655680000000 ]  - [ -0.055158660000000,  0.074237900000000, -1.618897290000000 ]- # 8 (O)  - [ -1.903863070000000,  0.150288330000000,  0.186655680000000 ]  - [  0.061473830000000, -1.680955240000000,  0.043577080000000 ]  - [  0.074237900000000,  0.055158660000000, -1.618897290000000 ]- # 9 (O)  - [ -1.504271880000000, -0.101675010000000,  0.050474210000000 ]  - [ -0.101675010000000, -1.504271880000000,  0.050474210000000 ]  - [  0.021044550000000,  0.021044550000000, -2.199497700000000 ]- # 10 (O)  - [ -1.504271880000000,  0.101675010000000, -0.050474210000000 ]  - [  0.101675010000000, -1.504271880000000,  0.050474210000000 ]  - [ -0.021044550000000,  0.021044550000000, -2.199497700000000 ]- # 11 (O)  - [ -2.050704890000000, -0.730341430000000,  0.000000000000000 ]  - [ -0.730341430000000, -2.050704890000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.560061840000000 ]- # 12 (O)  - [ -2.050704890000000,  0.730341430000000,  0.000000000000000 ]  - [  0.730341430000000, -2.050704890000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.560061840000000 ]- # 13 (O)  - [ -1.504271880000000, -0.101675010000000, -0.050474210000000 ]  - [ -0.101675010000000, -1.504271880000000, -0.050474210000000 ]  - [ -0.021044550000000, -0.021044550000000, -2.199497700000000 ]- # 14 (O)  - [ -1.504271880000000,  0.101675010000000,  0.050474210000000 ]  - [  0.101675010000000, -1.504271880000000, -0.050474210000000 ]  - [  0.021044550000000, -0.021044550000000, -2.199497700000000 ]- # 15 (Mg)  - [  2.091524520000000, -0.015717750000000,  0.000000000000000 ]  - [  0.015717750000000,  2.091524520000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.601593670000000 ]- # 16 (Mg)  - [  2.091524520000000,  0.015717750000000,  0.000000000000000 ]  - [ -0.015717750000000,  2.091524520000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.601593670000000 ]- # 17 (Si)  - [  2.673344350000000, -0.093428510000000,  0.036800280000000 ]  - [ -0.093428510000000,  2.673344350000000, -0.036800280000000 ]  - [ -0.022789740000000,  0.022789740000000,  2.935376080000000 ]- # 18 (Si)  - [  2.673344350000000,  0.093428510000000,  0.036800280000000 ]  - [  0.093428510000000,  2.673344350000000,  0.036800280000000 ]  - [ -0.022789740000000, -0.022789740000000,  2.935376080000000 ]- # 19 (Si)  - [  2.673344350000000, -0.093428510000000, -0.036800280000000 ]  - [ -0.093428510000000,  2.673344350000000,  0.036800280000000 ]  - [  0.022789740000000, -0.022789740000000,  2.935376080000000 ]- # 20 (Si)  - [  2.673344350000000,  0.093428510000000, -0.036800280000000 ]  - [  0.093428510000000,  2.673344350000000, -0.036800280000000 ]  - [  0.022789740000000,  0.022789740000000,  2.935376080000000 ]- # 21 (Ca)  - [  2.395336020000000, -0.285982250000000,  0.178091810000000 ]  - [ -0.285982250000000,  2.395336020000000, -0.178091810000000 ]  - [  0.046570640000000, -0.046570640000000,  2.481150290000000 ]- # 22 (Ca)  - [  2.395336020000000,  0.285982250000000, -0.178091810000000 ]  - [  0.285982250000000,  2.395336020000000, -0.178091810000000 ]  - [ -0.046570640000000, -0.046570640000000,  2.481150290000000 ]- # 23 (Ca)  - [  2.395336020000000,  0.285982250000000,  0.178091810000000 ]  - [  0.285982250000000,  2.395336020000000,  0.178091810000000 ]  - [  0.046570640000000,  0.046570640000000,  2.481150290000000 ]- # 24 (Ca)  - [  2.395336020000000, -0.285982250000000, -0.178091810000000 ]  - [ -0.285982250000000,  2.395336020000000,  0.178091810000000 ]  - [ -0.046570640000000,  0.046570640000000,  2.481150290000000 ]dielectric_constant:  - [  2.938822980000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.938822980000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.972371390000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0931067400000000,  0.0931264000000000,  0.0036147100000000 ]  - [  -0.0006646800000000,  0.0001222800000000,  0.0001382100000000 ]  - [   0.0012321600000000, -0.0027524800000000,  0.0000768400000000 ]  - [  -0.0004455700000000, -0.0000815400000000, -0.0001150300000000 ]  - [  -0.0009157200000000,  0.0007027600000000,  0.0009375500000000 ]  - [  -0.0016406800000000,  0.0017468400000000, -0.0017123100000000 ]  - [   0.0016018500000000, -0.0007112600000000, -0.0027164500000000 ]  - [   0.0057231600000000, -0.0017498100000000,  0.0056802800000000 ]  - [   0.0149875400000000, -0.0278626500000000, -0.0024581500000000 ]  - [  -0.0000448400000000,  0.0001505500000000, -0.0000997100000000 ]  - [   0.0038864900000000, -0.0004024200000000, -0.0000378700000000 ]  - 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