# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9f9d8196-59bf-4c05-910e-3ac545557e4d/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 Ca2Al2SiO7 / P-42_1m (113) / materials id 559691](https://mdr.nims.go.jp/datasets/330e0cb9-b6ab-4d2c-b1b4-f262051c008d)

## 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:  - [     7.602478820000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.602478820000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.113333560000000 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.345024370000000,  0.845024370000000,  0.483791320000000 ]    mass: 40.078000  - symbol: Ca # 2    coordinates: [  0.654975630000000,  0.154975630000000,  0.483791320000000 ]    mass: 40.078000  - symbol: Ca # 3    coordinates: [  0.845024370000000,  0.654975630000000,  0.516208680000000 ]    mass: 40.078000  - symbol: Ca # 4    coordinates: [  0.154975630000000,  0.345024370000000,  0.516208680000000 ]    mass: 40.078000  - symbol: Al # 5    coordinates: [  0.144602360000000,  0.644602360000000,  0.025366390000000 ]    mass: 26.981539  - symbol: Al # 6    coordinates: [  0.855397640000000,  0.355397640000000,  0.025366390000000 ]    mass: 26.981539  - symbol: Al # 7    coordinates: [  0.644602360000000,  0.855397640000000,  0.974633610000000 ]    mass: 26.981539  - symbol: Al # 8    coordinates: [  0.355397640000000,  0.144602360000000,  0.974633610000000 ]    mass: 26.981539  - symbol: Si # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 28.085500  - symbol: Si # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 28.085500  - symbol: O  # 11    coordinates: [  0.144880850000000,  0.644880850000000,  0.688290910000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.650342820000000,  0.404758140000000,  0.181089770000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.855119150000000,  0.355119150000000,  0.688290910000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.404758140000000,  0.349657180000000,  0.818910230000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.355119150000000,  0.144880850000000,  0.311709090000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.595241860000000,  0.650342820000000,  0.818910230000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.095241860000000,  0.849657180000000,  0.181089770000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.500000000000000,  0.180738160000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.819261840000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.904758140000000,  0.150342820000000,  0.181089770000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.150342820000000,  0.095241860000000,  0.818910230000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.644880850000000,  0.855119150000000,  0.311709090000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.849657180000000,  0.904758140000000,  0.818910230000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.349657180000000,  0.595241860000000,  0.181089770000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.131536045502590,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.131536045502590,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.195567136050479 ] # c*unit_cell:  lattice:  - [     7.602478820000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.602478820000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.113333560000000 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.345024370000000,  0.845024370000000,  0.483791320000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 2    coordinates: [  0.654975630000000,  0.154975630000000,  0.483791320000000 ]    mass: 40.078000    reduced_to: 2  - symbol: Ca # 3    coordinates: [  0.845024370000000,  0.654975630000000,  0.516208680000000 ]    mass: 40.078000    reduced_to: 3  - symbol: Ca # 4    coordinates: [  0.154975630000000,  0.345024370000000,  0.516208680000000 ]    mass: 40.078000    reduced_to: 4  - symbol: Al # 5    coordinates: [  0.144602360000000,  0.644602360000000,  0.025366390000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 6    coordinates: [  0.855397640000000,  0.355397640000000,  0.025366390000000 ]    mass: 26.981539    reduced_to: 6  - symbol: Al # 7    coordinates: [  0.644602360000000,  0.855397640000000,  0.974633610000000 ]    mass: 26.981539    reduced_to: 7  - symbol: Al # 8    coordinates: [  0.355397640000000,  0.144602360000000,  0.974633610000000 ]    mass: 26.981539    reduced_to: 8  - symbol: Si # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 9  - symbol: Si # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.144880850000000,  0.644880850000000,  0.688290910000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.650342820000000,  0.404758140000000,  0.181089770000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.855119150000000,  0.355119150000000,  0.688290910000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.404758140000000,  0.349657180000000,  0.818910230000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.355119150000000,  0.144880850000000,  0.311709090000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.595241860000000,  0.650342820000000,  0.818910230000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.095241860000000,  0.849657180000000,  0.181089770000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.500000000000000,  0.180738160000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.819261840000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.904758140000000,  0.150342820000000,  0.181089770000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.150342820000000,  0.095241860000000,  0.818910230000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.644880850000000,  0.855119150000000,  0.311709090000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.849657180000000,  0.904758140000000,  0.818910230000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.349657180000000,  0.595241860000000,  0.181089770000000 ]    mass: 15.999400    reduced_to: 24supercell:  lattice:  - [     7.602478820000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.602478820000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.226667120000000 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.345024370000000,  0.845024370000000,  0.241895660000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 2    coordinates: [  0.345024370000000,  0.845024370000000,  0.741895660000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 3    coordinates: [  0.654975630000000,  0.154975630000000,  0.241895660000000 ]    mass: 40.078000    reduced_to: 3  - symbol: Ca # 4    coordinates: [  0.654975630000000,  0.154975630000000,  0.741895660000000 ]    mass: 40.078000    reduced_to: 3  - symbol: Ca # 5    coordinates: [  0.845024370000000,  0.654975630000000,  0.258104340000000 ]    mass: 40.078000    reduced_to: 5  - symbol: Ca # 6    coordinates: [  0.845024370000000,  0.654975630000000,  0.758104340000000 ]    mass: 40.078000    reduced_to: 5  - symbol: Ca # 7    coordinates: [  0.154975630000000,  0.345024370000000,  0.258104340000000 ]    mass: 40.078000    reduced_to: 7  - symbol: Ca # 8    coordinates: [  0.154975630000000,  0.345024370000000,  0.758104340000000 ]    mass: 40.078000    reduced_to: 7  - symbol: Al # 9    coordinates: [  0.144602360000000,  0.644602360000000,  0.012683195000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 10    coordinates: [  0.144602360000000,  0.644602360000000,  0.512683195000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 11    coordinates: [  0.855397640000000,  0.355397640000000,  0.012683195000000 ]    mass: 26.981539    reduced_to: 11  - symbol: Al # 12    coordinates: [  0.855397640000000,  0.355397640000000,  0.512683195000000 ]    mass: 26.981539    reduced_to: 11  - symbol: Al # 13    coordinates: [  0.644602360000000,  0.855397640000000,  0.487316805000000 ]    mass: 26.981539    reduced_to: 13  - symbol: Al # 14    coordinates: [  0.644602360000000,  0.855397640000000,  0.987316805000000 ]    mass: 26.981539    reduced_to: 13  - symbol: Al # 15    coordinates: [  0.355397640000000,  0.144602360000000,  0.487316805000000 ]    mass: 26.981539    reduced_to: 15  - symbol: Al # 16    coordinates: [  0.355397640000000,  0.144602360000000,  0.987316805000000 ]    mass: 26.981539    reduced_to: 15  - symbol: Si # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 17  - symbol: Si # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 17  - symbol: Si # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 19  - symbol: Si # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.144880850000000,  0.644880850000000,  0.344145455000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.144880850000000,  0.644880850000000,  0.844145455000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.650342820000000,  0.404758140000000,  0.090544885000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.650342820000000,  0.404758140000000,  0.590544885000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.855119150000000,  0.355119150000000,  0.344145455000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.855119150000000,  0.355119150000000,  0.844145455000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.404758140000000,  0.349657180000000,  0.409455115000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.404758140000000,  0.349657180000000,  0.909455115000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.355119150000000,  0.144880850000000,  0.155854545000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.355119150000000,  0.144880850000000,  0.655854545000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.595241860000000,  0.650342820000000,  0.409455115000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.595241860000000,  0.650342820000000,  0.909455115000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.095241860000000,  0.849657180000000,  0.090544885000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.095241860000000,  0.849657180000000,  0.590544885000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.090369080000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.000000000000000,  0.500000000000000,  0.590369080000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.500000000000000,  0.000000000000000,  0.409630920000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.909630920000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.904758140000000,  0.150342820000000,  0.090544885000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.904758140000000,  0.150342820000000,  0.590544885000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.150342820000000,  0.095241860000000,  0.409455115000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.150342820000000,  0.095241860000000,  0.909455115000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.644880850000000,  0.855119150000000,  0.155854545000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.644880850000000,  0.855119150000000,  0.655854545000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.849657180000000,  0.904758140000000,  0.409455115000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.849657180000000,  0.904758140000000,  0.909455115000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.349657180000000,  0.595241860000000,  0.090544885000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.349657180000000,  0.595241860000000,  0.590544885000000 ]    mass: 15.999400    reduced_to: 47born_effective_charge:- # 1 (Ca)  - [  2.422419770000000,  0.228182500000000, -0.010741090000000 ]  - [  0.228182500000000,  2.422419770000000, -0.010741090000000 ]  - [  0.015881420000000,  0.015881430000000,  2.444946050000000 ]- # 2 (Ca)  - [  2.422419770000000,  0.228182500000000,  0.010741090000000 ]  - [  0.228182500000000,  2.422419770000000,  0.010741090000000 ]  - [ -0.015881420000000, -0.015881430000000,  2.444946050000000 ]- # 3 (Ca)  - [  2.422419770000000, -0.228182500000000,  0.010741090000000 ]  - [ -0.228182500000000,  2.422419770000000, -0.010741090000000 ]  - [ -0.015881430000000,  0.015881420000000,  2.444946050000000 ]- # 4 (Ca)  - [  2.422419770000000, -0.228182500000000, -0.010741090000000 ]  - [ -0.228182500000000,  2.422419770000000,  0.010741090000000 ]  - [  0.015881430000000, -0.015881420000000,  2.444946050000000 ]- # 5 (Al)  - [  2.483542480000000, -0.096535510000000,  0.038528000000000 ]  - [ -0.096535510000000,  2.483542480000000,  0.038528000000000 ]  - [ -0.039795520000000, -0.039795520000000,  2.384844650000000 ]- # 6 (Al)  - [  2.483542480000000, -0.096535510000000, -0.038528000000000 ]  - [ -0.096535510000000,  2.483542480000000, -0.038528000000000 ]  - [  0.039795520000000,  0.039795520000000,  2.384844650000000 ]- # 7 (Al)  - [  2.483542480000000,  0.096535510000000, -0.038528000000000 ]  - [  0.096535510000000,  2.483542480000000,  0.038528000000000 ]  - [  0.039795520000000, -0.039795520000000,  2.384844650000000 ]- # 8 (Al)  - [  2.483542480000000,  0.096535510000000,  0.038528000000000 ]  - [  0.096535510000000,  2.483542480000000, -0.038528000000000 ]  - [ -0.039795520000000,  0.039795520000000,  2.384844650000000 ]- # 9 (Si)  - [  3.377784140000000, -0.004410520000000,  0.000000000000000 ]  - [  0.004410510000000,  3.377784140000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.509537820000000 ]- # 10 (Si)  - [  3.377784140000000,  0.004410520000000,  0.000000000000000 ]  - [ -0.004410510000000,  3.377784140000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.509537820000000 ]- # 11 (O)  - [ -1.849862520000000, -0.138439310000000, -0.011113400000000 ]  - [ -0.138439310000000, -1.849862520000000, -0.011113400000000 ]  - [ -0.014424770000000, -0.014424770000000, -1.987417090000000 ]- # 12 (O)  - [ -2.123160650000000,  0.258726060000000, -0.145227820000000 ]  - [  0.273558190000000, -1.689141650000000,  0.265372050000000 ]  - [ -0.189333230000000,  0.235798850000000, -1.566519910000000 ]- # 13 (O)  - [ -1.849862520000000, -0.138439310000000,  0.011113400000000 ]  - [ -0.138439310000000, -1.849862520000000,  0.011113400000000 ]  - [  0.014424770000000,  0.014424770000000, -1.987417090000000 ]- # 14 (O)  - [ -1.689141650000000, -0.273558190000000, -0.265372050000000 ]  - [ -0.258726060000000, -2.123160650000000, -0.145227820000000 ]  - [ -0.235798850000000, -0.189333230000000, -1.566519910000000 ]- # 15 (O)  - [ -1.849862520000000,  0.138439310000000, -0.011113400000000 ]  - [  0.138439310000000, -1.849862520000000,  0.011113400000000 ]  - [ -0.014424770000000,  0.014424770000000, -1.987417090000000 ]- # 16 (O)  - [ -1.689141650000000, -0.273558190000000,  0.265372050000000 ]  - [ -0.258726060000000, -2.123160650000000,  0.145227820000000 ]  - [  0.235798850000000,  0.189333230000000, -1.566519910000000 ]- # 17 (O)  - [ -1.689141650000000,  0.273558190000000, -0.265372050000000 ]  - [  0.258726060000000, -2.123160650000000,  0.145227820000000 ]  - [ -0.235798850000000,  0.189333230000000, -1.566519910000000 ]- # 18 (O)  - [ -1.865378980000000, -0.281549690000000,  0.000000000000000 ]  - [ -0.281549690000000, -1.865378980000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.928205420000000 ]- # 19 (O)  - [ -1.865378980000000,  0.281549690000000,  0.000000000000000 ]  - [  0.281549690000000, -1.865378980000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.928205420000000 ]- # 20 (O)  - [ -1.689141650000000,  0.273558190000000,  0.265372050000000 ]  - [  0.258726060000000, -2.123160650000000, -0.145227820000000 ]  - [  0.235798850000000, -0.189333230000000, -1.566519910000000 ]- # 21 (O)  - [ -2.123160650000000, -0.258726060000000,  0.145227820000000 ]  - [ -0.273558190000000, -1.689141650000000,  0.265372050000000 ]  - [  0.189333230000000,  0.235798850000000, -1.566519910000000 ]- # 22 (O)  - [ -1.849862520000000,  0.138439310000000,  0.011113400000000 ]  - [  0.138439310000000, -1.849862520000000, -0.011113400000000 ]  - [  0.014424770000000, -0.014424770000000, -1.987417090000000 ]- # 23 (O)  - [ -2.123160650000000, -0.258726060000000, -0.145227820000000 ]  - [ -0.273558190000000, -1.689141650000000, -0.265372050000000 ]  - [ -0.189333230000000, -0.235798850000000, -1.566519910000000 ]- # 24 (O)  - [ -2.123160650000000,  0.258726060000000,  0.145227820000000 ]  - [  0.273558190000000, -1.689141650000000, -0.265372050000000 ]  - [  0.189333230000000, -0.235798850000000, -1.566519910000000 ]dielectric_constant:  - [  3.103573990000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.103573990000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.005773480000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0594962900000000, -0.0205202500000000, -0.0076554200000000 ]  - [  -0.0025046900000000, -0.0005881700000000,  0.0001730700000000 ]  - [   0.0091510100000000,  0.0135044200000000,  0.0002674900000000 ]  - [   0.0009680800000000,  0.0005456200000000,  0.0002735700000000 ]  - [   0.0158929700000000, -0.0018201000000000,  0.0012094700000000 ]  - [   0.0023000600000000, -0.0003544500000000, -0.0002107200000000 ]  - [  -0.0012649900000000,  0.0017750700000000,  0.0017209300000000 ]  - [  -0.0007414500000000,  0.0003538200000000, -0.0001393400000000 ]  - [  -0.0009699600000000,  0.0112401700000000,  0.0104442000000000 ]  - [  -0.0004578600000000,  0.0022183000000000, -0.0094878700000000 ]  - [   0.0027502800000000,  0.0000160700000000,  0.0002223600000000 ]  - 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