# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a9b0f1b8-1760-4aa4-8258-db10c0821286/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 Ca2SiB2O7 / P-42_1m (113) / materials id 752851](https://mdr.nims.go.jp/datasets/af0aec4a-6242-458c-a04c-8fd108780e51)

## 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:  - [     7.098277910000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.098277910000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.790380340000000 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.159982750000000,  0.340017250000000,  0.010555710000000 ]    mass: 40.078000  - symbol: Ca # 2    coordinates: [  0.340017250000000,  0.840017250000000,  0.989444290000000 ]    mass: 40.078000  - symbol: Ca # 3    coordinates: [  0.659982750000000,  0.159982750000000,  0.989444290000000 ]    mass: 40.078000  - symbol: Ca # 4    coordinates: [  0.840017250000000,  0.659982750000000,  0.010555710000000 ]    mass: 40.078000  - symbol: Si # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 28.085500  - symbol: Si # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 28.085500  - symbol: B  # 7    coordinates: [  0.133489480000000,  0.633489480000000,  0.539641590000000 ]    mass: 10.811000  - symbol: B  # 8    coordinates: [  0.366510520000000,  0.133489480000000,  0.460358410000000 ]    mass: 10.811000  - symbol: B  # 9    coordinates: [  0.633489480000000,  0.866510520000000,  0.460358410000000 ]    mass: 10.811000  - symbol: B  # 10    coordinates: [  0.866510520000000,  0.366510520000000,  0.539641590000000 ]    mass: 10.811000  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.660614310000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.079445540000000,  0.823189250000000,  0.689599600000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.144519360000000,  0.644519360000000,  0.249812290000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.176810750000000,  0.079445540000000,  0.310400400000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.323189250000000,  0.579445540000000,  0.689599600000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.355480640000000,  0.144519360000000,  0.750187710000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.420554460000000,  0.323189250000000,  0.310400400000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.339385690000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.579445540000000,  0.676810750000000,  0.310400400000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.644519360000000,  0.855480640000000,  0.750187710000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.676810750000000,  0.420554460000000,  0.689599600000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.823189250000000,  0.920554460000000,  0.310400400000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.855480640000000,  0.355480640000000,  0.249812290000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.920554460000000,  0.176810750000000,  0.689599600000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.140879240384658,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.140879240384658,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.208751691728929 ] # c*unit_cell:  lattice:  - [     7.098277910000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.098277910000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.790380340000000 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.159982750000000,  0.340017250000000,  0.010555710000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 2    coordinates: [  0.340017250000000,  0.840017250000000,  0.989444290000000 ]    mass: 40.078000    reduced_to: 2  - symbol: Ca # 3    coordinates: [  0.659982750000000,  0.159982750000000,  0.989444290000000 ]    mass: 40.078000    reduced_to: 3  - symbol: Ca # 4    coordinates: [  0.840017250000000,  0.659982750000000,  0.010555710000000 ]    mass: 40.078000    reduced_to: 4  - symbol: Si # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 5  - symbol: Si # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 6  - symbol: B  # 7    coordinates: [  0.133489480000000,  0.633489480000000,  0.539641590000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 8    coordinates: [  0.366510520000000,  0.133489480000000,  0.460358410000000 ]    mass: 10.811000    reduced_to: 8  - symbol: B  # 9    coordinates: [  0.633489480000000,  0.866510520000000,  0.460358410000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 10    coordinates: [  0.866510520000000,  0.366510520000000,  0.539641590000000 ]    mass: 10.811000    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.660614310000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.079445540000000,  0.823189250000000,  0.689599600000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.144519360000000,  0.644519360000000,  0.249812290000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.176810750000000,  0.079445540000000,  0.310400400000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.323189250000000,  0.579445540000000,  0.689599600000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.355480640000000,  0.144519360000000,  0.750187710000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.420554460000000,  0.323189250000000,  0.310400400000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.339385690000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.579445540000000,  0.676810750000000,  0.310400400000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.644519360000000,  0.855480640000000,  0.750187710000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.676810750000000,  0.420554460000000,  0.689599600000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.823189250000000,  0.920554460000000,  0.310400400000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.855480640000000,  0.355480640000000,  0.249812290000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.920554460000000,  0.176810750000000,  0.689599600000000 ]    mass: 15.999400    reduced_to: 24supercell:  lattice:  - [     7.098277910000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.098277910000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.580760679999999 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.159982750000000,  0.340017250000000,  0.005277855000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 2    coordinates: [  0.159982750000000,  0.340017250000000,  0.505277855000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 3    coordinates: [  0.340017250000000,  0.840017250000000,  0.494722145000000 ]    mass: 40.078000    reduced_to: 3  - symbol: Ca # 4    coordinates: [  0.340017250000000,  0.840017250000000,  0.994722145000000 ]    mass: 40.078000    reduced_to: 3  - symbol: Ca # 5    coordinates: [  0.659982750000000,  0.159982750000000,  0.494722145000000 ]    mass: 40.078000    reduced_to: 5  - symbol: Ca # 6    coordinates: [  0.659982750000000,  0.159982750000000,  0.994722145000000 ]    mass: 40.078000    reduced_to: 5  - symbol: Ca # 7    coordinates: [  0.840017250000000,  0.659982750000000,  0.005277855000000 ]    mass: 40.078000    reduced_to: 7  - symbol: Ca # 8    coordinates: [  0.840017250000000,  0.659982750000000,  0.505277855000000 ]    mass: 40.078000    reduced_to: 7  - symbol: Si # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 28.085500    reduced_to: 9  - symbol: Si # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 28.085500    reduced_to: 9  - symbol: Si # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 28.085500    reduced_to: 11  - symbol: Si # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 28.085500    reduced_to: 11  - symbol: B  # 13    coordinates: [  0.133489480000000,  0.633489480000000,  0.269820795000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 14    coordinates: [  0.133489480000000,  0.633489480000000,  0.769820795000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 15    coordinates: [  0.366510520000000,  0.133489480000000,  0.230179205000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 16    coordinates: [  0.366510520000000,  0.133489480000000,  0.730179205000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 17    coordinates: [  0.633489480000000,  0.866510520000000,  0.230179205000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 18    coordinates: [  0.633489480000000,  0.866510520000000,  0.730179205000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 19    coordinates: [  0.866510520000000,  0.366510520000000,  0.269820795000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 20    coordinates: [  0.866510520000000,  0.366510520000000,  0.769820795000000 ]    mass: 10.811000    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.000000000000000,  0.500000000000000,  0.330307155000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.830307155000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.079445540000000,  0.823189250000000,  0.344799800000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.079445540000000,  0.823189250000000,  0.844799800000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.144519360000000,  0.644519360000000,  0.124906145000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.144519360000000,  0.644519360000000,  0.624906145000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.176810750000000,  0.079445540000000,  0.155200200000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.176810750000000,  0.079445540000000,  0.655200200000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.323189250000000,  0.579445540000000,  0.344799800000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.323189250000000,  0.579445540000000,  0.844799800000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.355480640000000,  0.144519360000000,  0.375093855000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.355480640000000,  0.144519360000000,  0.875093855000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.420554460000000,  0.323189250000000,  0.155200200000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.420554460000000,  0.323189250000000,  0.655200200000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.169692845000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.500000000000000,  0.000000000000000,  0.669692845000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.579445540000000,  0.676810750000000,  0.155200200000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.579445540000000,  0.676810750000000,  0.655200200000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.644519360000000,  0.855480640000000,  0.375093855000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.644519360000000,  0.855480640000000,  0.875093855000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.676810750000000,  0.420554460000000,  0.344799800000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.676810750000000,  0.420554460000000,  0.844799800000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.823189250000000,  0.920554460000000,  0.155200200000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.823189250000000,  0.920554460000000,  0.655200200000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.855480640000000,  0.355480640000000,  0.124906145000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.855480640000000,  0.355480640000000,  0.624906145000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.920554460000000,  0.176810750000000,  0.344799800000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.920554460000000,  0.176810750000000,  0.844799800000000 ]    mass: 15.999400    reduced_to: 47born_effective_charge:- # 1 (Ca)  - [  2.315066620000000, -0.184731790000000,  0.012495830000000 ]  - [ -0.184731790000000,  2.315066620000000, -0.012495820000000 ]  - [  0.016381730000000, -0.016381730000000,  2.650177940000000 ]- # 2 (Ca)  - [  2.315066620000000,  0.184731790000000,  0.012495820000000 ]  - [  0.184731790000000,  2.315066620000000,  0.012495830000000 ]  - [  0.016381730000000,  0.016381730000000,  2.650177940000000 ]- # 3 (Ca)  - [  2.315066620000000,  0.184731790000000, -0.012495820000000 ]  - [  0.184731790000000,  2.315066620000000, -0.012495830000000 ]  - [ -0.016381730000000, -0.016381730000000,  2.650177940000000 ]- # 4 (Ca)  - [  2.315066620000000, -0.184731790000000, -0.012495830000000 ]  - [ -0.184731790000000,  2.315066620000000,  0.012495820000000 ]  - [ -0.016381730000000,  0.016381730000000,  2.650177940000000 ]- # 5 (Si)  - [  3.683095400000000, -0.001183290000000,  0.000000000000000 ]  - [  0.001183290000000,  3.683095400000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.623423130000000 ]- # 6 (Si)  - [  3.683095400000000,  0.001183290000000,  0.000000000000000 ]  - [ -0.001183290000000,  3.683095400000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.623423130000000 ]- # 7 (B)  - [  2.467273430000000, -0.024873320000000, -0.025624000000000 ]  - [ -0.024873320000000,  2.467273430000000, -0.025624000000000 ]  - [ -0.086906500000000, -0.086906500000000,  2.539934530000000 ]- # 8 (B)  - [  2.467273430000000,  0.024873320000000, -0.025624000000000 ]  - [  0.024873320000000,  2.467273430000000,  0.025624000000000 ]  - [ -0.086906500000000,  0.086906500000000,  2.539934530000000 ]- # 9 (B)  - [  2.467273430000000,  0.024873320000000,  0.025624000000000 ]  - [  0.024873320000000,  2.467273430000000, -0.025624000000000 ]  - [  0.086906500000000, -0.086906500000000,  2.539934530000000 ]- # 10 (B)  - [  2.467273430000000, -0.024873320000000,  0.025624000000000 ]  - [ -0.024873320000000,  2.467273430000000,  0.025624000000000 ]  - [  0.086906500000000,  0.086906500000000,  2.539934530000000 ]- # 11 (O)  - [ -2.029339060000000, -0.685961800000000,  0.000000000000000 ]  - [ -0.685961800000000, -2.029339060000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.672898190000000 ]- # 12 (O)  - [ -1.597092750000000,  0.314710030000000, -0.094285810000000 ]  - [  0.331109740000000, -2.396319790000000, -0.044675780000000 ]  - [ -0.108210360000000,  0.050382140000000, -1.618535760000000 ]- # 13 (O)  - [ -1.615805670000000, -0.060535700000000,  0.035682450000000 ]  - [ -0.060535700000000, -1.615805670000000,  0.035682450000000 ]  - [  0.050766750000000,  0.050766750000000, -2.428303420000000 ]- # 14 (O)  - [ -2.396319790000000, -0.331109740000000, -0.044675780000000 ]  - [ -0.314710030000000, -1.597092750000000,  0.094285810000000 ]  - [  0.050382140000000,  0.108210360000000, -1.618535760000000 ]- # 15 (O)  - [ -2.396319790000000,  0.331109740000000, -0.044675780000000 ]  - [  0.314710030000000, -1.597092750000000, -0.094285810000000 ]  - [  0.050382140000000, -0.108210360000000, -1.618535760000000 ]- # 16 (O)  - [ -1.615805670000000,  0.060535700000000,  0.035682450000000 ]  - [  0.060535700000000, -1.615805670000000, -0.035682450000000 ]  - [  0.050766750000000, -0.050766750000000, -2.428303420000000 ]- # 17 (O)  - [ -1.597092750000000, -0.314710030000000, -0.094285810000000 ]  - [ -0.331109740000000, -2.396319790000000,  0.044675780000000 ]  - [ -0.108210360000000, -0.050382140000000, -1.618535760000000 ]- # 18 (O)  - [ -2.029339060000000,  0.685961800000000,  0.000000000000000 ]  - [  0.685961800000000, -2.029339060000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.672898190000000 ]- # 19 (O)  - [ -1.597092750000000, -0.314710030000000,  0.094285810000000 ]  - [ -0.331109740000000, -2.396319790000000, -0.044675780000000 ]  - [  0.108210360000000,  0.050382140000000, -1.618535760000000 ]- # 20 (O)  - [ -1.615805670000000,  0.060535700000000, -0.035682450000000 ]  - [  0.060535700000000, -1.615805670000000,  0.035682450000000 ]  - [ -0.050766750000000,  0.050766750000000, -2.428303420000000 ]- # 21 (O)  - [ -2.396319790000000,  0.331109740000000,  0.044675780000000 ]  - [  0.314710030000000, -1.597092750000000,  0.094285810000000 ]  - [ -0.050382140000000,  0.108210360000000, -1.618535760000000 ]- # 22 (O)  - [ -2.396319790000000, -0.331109740000000,  0.044675780000000 ]  - [ -0.314710030000000, -1.597092750000000, -0.094285810000000 ]  - [ -0.050382140000000, -0.108210360000000, -1.618535760000000 ]- # 23 (O)  - [ -1.615805670000000, -0.060535700000000, -0.035682450000000 ]  - [ -0.060535700000000, -1.615805670000000, -0.035682450000000 ]  - [ -0.050766750000000, -0.050766750000000, -2.428303420000000 ]- # 24 (O)  - [ -1.597092750000000,  0.314710030000000,  0.094285810000000 ]  - [  0.331109740000000, -2.396319790000000,  0.044675780000000 ]  - [  0.108210360000000, -0.050382140000000, -1.618535760000000 ]dielectric_constant:  - [  3.202856610000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.202856610000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.192665690000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0910453100000000,  0.0231426900000000, -0.0178374800000000 ]  - [  -0.0030219400000000,  0.0007032800000000,  0.0001352400000000 ]  - [  -0.0005467000000000, -0.0005167900000000,  0.0000141700000000 ]  - [  -0.0014685600000000, -0.0009959400000000,  0.0015838600000000 ]  - [   0.0027175300000000,  0.0005152500000000,  0.0000056600000000 ]  - [   0.0206283700000000,  0.0009288500000000,  0.0003009000000000 ]  - [   0.0110402000000000, -0.0147147800000000,  0.0000868600000000 ]  - [   0.0007956200000000, -0.0008669100000000,  0.0002961000000000 ]  - [  -0.0044107100000000,  0.0046122100000000, -0.0020026200000000 ]  - [  -0.0064606700000000,  0.0068498000000000,  0.0063494700000000 ]  - [   0.0108259100000000,  0.0094493400000000,  0.0106023100000000 ]  - 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