# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5ce428ca-307a-4e76-a031-7ef8ddfe4b8f/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 Ca2ZnSi2O7 / P-42_1m (113) / materials id 6227](https://mdr.nims.go.jp/datasets/3142f578-5e5b-46ef-aea8-c62abf1557b1)

## 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:  - [     7.800256880000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.800256880000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.985131720000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.417162220000000,  0.683918670000000,  0.776349010000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.582837780000000,  0.316081330000000,  0.776349010000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.316081330000000,  0.417162220000000,  0.223650990000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.683918670000000,  0.582837780000000,  0.223650990000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.183918670000000,  0.917162220000000,  0.776349010000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.917162220000000,  0.816081330000000,  0.223650990000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.082837780000000,  0.183918670000000,  0.223650990000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.816081330000000,  0.082837780000000,  0.776349010000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.358310690000000,  0.858310690000000,  0.256812340000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.858310690000000,  0.641689310000000,  0.743187660000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.186090910000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.813909090000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.641689310000000,  0.141689310000000,  0.256812340000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.141689310000000,  0.358310690000000,  0.743187660000000 ]    mass: 15.999400  - symbol: Si # 15    coordinates: [  0.641533090000000,  0.141533090000000,  0.934212640000000 ]    mass: 28.085500  - symbol: Si # 16    coordinates: [  0.141533090000000,  0.358466910000000,  0.065787360000000 ]    mass: 28.085500  - symbol: Si # 17    coordinates: [  0.358466910000000,  0.858466910000000,  0.934212640000000 ]    mass: 28.085500  - symbol: Si # 18    coordinates: [  0.858466910000000,  0.641533090000000,  0.065787360000000 ]    mass: 28.085500  - symbol: Ca # 19    coordinates: [  0.331905950000000,  0.168094050000000,  0.496865340000000 ]    mass: 40.078000  - symbol: Ca # 20    coordinates: [  0.831905950000000,  0.331905950000000,  0.503134660000000 ]    mass: 40.078000  - symbol: Ca # 21    coordinates: [  0.168094050000000,  0.668094050000000,  0.503134660000000 ]    mass: 40.078000  - symbol: Ca # 22    coordinates: [  0.668094050000000,  0.831905950000000,  0.496865340000000 ]    mass: 40.078000  - symbol: Zn # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000  - symbol: Zn # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 65.380000  reciprocal_lattice: # without 2pi  - [     0.128200906121953,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.128200906121953,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.200596505000674 ] # c*unit_cell:  lattice:  - [     7.800256880000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.800256880000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.985131720000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.417162220000000,  0.683918670000000,  0.776349010000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.582837780000000,  0.316081330000000,  0.776349010000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.316081330000000,  0.417162220000000,  0.223650990000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.683918670000000,  0.582837780000000,  0.223650990000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.183918670000000,  0.917162220000000,  0.776349010000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.917162220000000,  0.816081330000000,  0.223650990000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.082837780000000,  0.183918670000000,  0.223650990000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.816081330000000,  0.082837780000000,  0.776349010000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.358310690000000,  0.858310690000000,  0.256812340000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.858310690000000,  0.641689310000000,  0.743187660000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.186090910000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.813909090000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.641689310000000,  0.141689310000000,  0.256812340000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.141689310000000,  0.358310690000000,  0.743187660000000 ]    mass: 15.999400    reduced_to: 14  - symbol: Si # 15    coordinates: [  0.641533090000000,  0.141533090000000,  0.934212640000000 ]    mass: 28.085500    reduced_to: 15  - symbol: Si # 16    coordinates: [  0.141533090000000,  0.358466910000000,  0.065787360000000 ]    mass: 28.085500    reduced_to: 16  - symbol: Si # 17    coordinates: [  0.358466910000000,  0.858466910000000,  0.934212640000000 ]    mass: 28.085500    reduced_to: 17  - symbol: Si # 18    coordinates: [  0.858466910000000,  0.641533090000000,  0.065787360000000 ]    mass: 28.085500    reduced_to: 18  - symbol: Ca # 19    coordinates: [  0.331905950000000,  0.168094050000000,  0.496865340000000 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 20    coordinates: [  0.831905950000000,  0.331905950000000,  0.503134660000000 ]    mass: 40.078000    reduced_to: 20  - symbol: Ca # 21    coordinates: [  0.168094050000000,  0.668094050000000,  0.503134660000000 ]    mass: 40.078000    reduced_to: 21  - symbol: Ca # 22    coordinates: [  0.668094050000000,  0.831905950000000,  0.496865340000000 ]    mass: 40.078000    reduced_to: 22  - symbol: Zn # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 23  - symbol: Zn # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 24supercell:  lattice:  - [     7.800256880000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.800256880000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.970263440000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.417162220000000,  0.683918670000000,  0.388174505000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.417162220000000,  0.683918670000000,  0.888174505000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.582837780000000,  0.316081330000000,  0.388174505000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.582837780000000,  0.316081330000000,  0.888174505000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.316081330000000,  0.417162220000000,  0.111825495000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.316081330000000,  0.417162220000000,  0.611825495000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.683918670000000,  0.582837780000000,  0.111825495000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.683918670000000,  0.582837780000000,  0.611825495000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.183918670000000,  0.917162220000000,  0.388174505000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.183918670000000,  0.917162220000000,  0.888174505000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.917162220000000,  0.816081330000000,  0.111825495000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.917162220000000,  0.816081330000000,  0.611825495000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.082837780000000,  0.183918670000000,  0.111825495000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.082837780000000,  0.183918670000000,  0.611825495000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.816081330000000,  0.082837780000000,  0.388174505000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.816081330000000,  0.082837780000000,  0.888174505000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.358310690000000,  0.858310690000000,  0.128406170000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.358310690000000,  0.858310690000000,  0.628406170000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.858310690000000,  0.641689310000000,  0.371593830000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.858310690000000,  0.641689310000000,  0.871593830000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.000000000000000,  0.500000000000000,  0.093045455000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.593045455000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.500000000000000,  0.000000000000000,  0.406954545000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.500000000000000,  0.000000000000000,  0.906954545000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.641689310000000,  0.141689310000000,  0.128406170000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.641689310000000,  0.141689310000000,  0.628406170000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.141689310000000,  0.358310690000000,  0.371593830000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.141689310000000,  0.358310690000000,  0.871593830000000 ]    mass: 15.999400    reduced_to: 27  - symbol: Si # 29    coordinates: [  0.641533090000000,  0.141533090000000,  0.467106320000000 ]    mass: 28.085500    reduced_to: 29  - symbol: Si # 30    coordinates: [  0.641533090000000,  0.141533090000000,  0.967106320000000 ]    mass: 28.085500    reduced_to: 29  - symbol: Si # 31    coordinates: [  0.141533090000000,  0.358466910000000,  0.032893680000000 ]    mass: 28.085500    reduced_to: 31  - symbol: Si # 32    coordinates: [  0.141533090000000,  0.358466910000000,  0.532893680000000 ]    mass: 28.085500    reduced_to: 31  - symbol: Si # 33    coordinates: [  0.358466910000000,  0.858466910000000,  0.467106320000000 ]    mass: 28.085500    reduced_to: 33  - symbol: Si # 34    coordinates: [  0.358466910000000,  0.858466910000000,  0.967106320000000 ]    mass: 28.085500    reduced_to: 33  - symbol: Si # 35    coordinates: [  0.858466910000000,  0.641533090000000,  0.032893680000000 ]    mass: 28.085500    reduced_to: 35  - symbol: Si # 36    coordinates: [  0.858466910000000,  0.641533090000000,  0.532893680000000 ]    mass: 28.085500    reduced_to: 35  - symbol: Ca # 37    coordinates: [  0.331905950000000,  0.168094050000000,  0.248432670000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 38    coordinates: [  0.331905950000000,  0.168094050000000,  0.748432670000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 39    coordinates: [  0.831905950000000,  0.331905950000000,  0.251567330000000 ]    mass: 40.078000    reduced_to: 39  - symbol: Ca # 40    coordinates: [  0.831905950000000,  0.331905950000000,  0.751567330000000 ]    mass: 40.078000    reduced_to: 39  - symbol: Ca # 41    coordinates: [  0.168094050000000,  0.668094050000000,  0.251567330000000 ]    mass: 40.078000    reduced_to: 41  - symbol: Ca # 42    coordinates: [  0.168094050000000,  0.668094050000000,  0.751567330000000 ]    mass: 40.078000    reduced_to: 41  - symbol: Ca # 43    coordinates: [  0.668094050000000,  0.831905950000000,  0.248432670000000 ]    mass: 40.078000    reduced_to: 43  - symbol: Ca # 44    coordinates: [  0.668094050000000,  0.831905950000000,  0.748432670000000 ]    mass: 40.078000    reduced_to: 43  - symbol: Zn # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 45  - symbol: Zn # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 45  - symbol: Zn # 47    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 47  - symbol: Zn # 48    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 47born_effective_charge:- # 1 (O)  - [ -1.685154500000000,  0.197174930000000, -0.086441120000000 ]  - [  0.255183900000000, -2.066071520000000, -0.098441510000000 ]  - [ -0.102116920000000,  0.032837300000000, -1.609817430000000 ]- # 2 (O)  - [ -1.685154500000000,  0.197174930000000,  0.086441120000000 ]  - [  0.255183900000000, -2.066071520000000,  0.098441510000000 ]  - [  0.102116920000000, -0.032837300000000, -1.609817430000000 ]- # 3 (O)  - [ -2.066071520000000, -0.255183900000000, -0.098441510000000 ]  - [ -0.197174930000000, -1.685154500000000,  0.086441120000000 ]  - [  0.032837300000000,  0.102116920000000, -1.609817430000000 ]- # 4 (O)  - [ -2.066071520000000, -0.255183900000000,  0.098441510000000 ]  - [ -0.197174930000000, -1.685154500000000, -0.086441120000000 ]  - [ -0.032837300000000, -0.102116920000000, -1.609817430000000 ]- # 5 (O)  - [ -2.066071520000000,  0.255183900000000, -0.098441510000000 ]  - [  0.197174930000000, -1.685154500000000, -0.086441120000000 ]  - [  0.032837300000000, -0.102116920000000, -1.609817430000000 ]- # 6 (O)  - [ -1.685154500000000, -0.197174930000000,  0.086441120000000 ]  - [ -0.255183900000000, -2.066071520000000, -0.098441510000000 ]  - [  0.102116920000000,  0.032837300000000, -1.609817430000000 ]- # 7 (O)  - [ -1.685154500000000, -0.197174930000000, -0.086441120000000 ]  - [ -0.255183900000000, -2.066071520000000,  0.098441510000000 ]  - [ -0.102116920000000, -0.032837300000000, -1.609817430000000 ]- # 8 (O)  - [ -2.066071520000000,  0.255183900000000,  0.098441510000000 ]  - [  0.197174930000000, -1.685154500000000,  0.086441120000000 ]  - [ -0.032837300000000,  0.102116920000000, -1.609817430000000 ]- # 9 (O)  - [ -1.522065060000000, -0.092112410000000,  0.044201060000000 ]  - [ -0.092112410000000, -1.522065060000000,  0.044201060000000 ]  - [  0.014863110000000,  0.014863100000000, -2.171027970000000 ]- # 10 (O)  - [ -1.522065060000000,  0.092112410000000, -0.044201060000000 ]  - [  0.092112410000000, -1.522065060000000,  0.044201060000000 ]  - [ -0.014863100000000,  0.014863110000000, -2.171027970000000 ]- # 11 (O)  - [ -2.114018540000000,  0.745101110000000,  0.000000000000000 ]  - [  0.745101110000000, -2.114018540000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.559285190000000 ]- # 12 (O)  - [ -2.114018540000000, -0.745101110000000,  0.000000000000000 ]  - [ -0.745101110000000, -2.114018540000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.559285190000000 ]- # 13 (O)  - [ -1.522065060000000, -0.092112410000000, -0.044201060000000 ]  - [ -0.092112410000000, -1.522065060000000, -0.044201060000000 ]  - [ -0.014863110000000, -0.014863100000000, -2.171027970000000 ]- # 14 (O)  - [ -1.522065060000000,  0.092112410000000,  0.044201060000000 ]  - [  0.092112410000000, -1.522065060000000, -0.044201060000000 ]  - [  0.014863100000000, -0.014863110000000, -2.171027970000000 ]- # 15 (Si)  - [  2.828403300000000,  0.016449080000000, -0.015857530000000 ]  - [  0.016449080000000,  2.828403300000000, -0.015857530000000 ]  - [  0.007873350000000,  0.007873350000000,  2.802297490000000 ]- # 16 (Si)  - [  2.828403300000000, -0.016449080000000,  0.015857530000000 ]  - [ -0.016449080000000,  2.828403300000000, -0.015857530000000 ]  - [ -0.007873350000000,  0.007873350000000,  2.802297490000000 ]- # 17 (Si)  - [  2.828403300000000,  0.016449080000000,  0.015857530000000 ]  - [  0.016449080000000,  2.828403300000000,  0.015857530000000 ]  - [ -0.007873350000000, -0.007873350000000,  2.802297490000000 ]- # 18 (Si)  - [  2.828403300000000, -0.016449080000000, -0.015857530000000 ]  - [ -0.016449080000000,  2.828403300000000,  0.015857530000000 ]  - [  0.007873350000000, -0.007873350000000,  2.802297490000000 ]- # 19 (Ca)  - [  2.412854000000000, -0.214916390000000,  0.147008790000000 ]  - [ -0.214916390000000,  2.412854000000000, -0.147008790000000 ]  - [  0.108590620000000, -0.108590620000000,  2.553541840000000 ]- # 20 (Ca)  - [  2.412854000000000,  0.214916390000000, -0.147008790000000 ]  - [  0.214916390000000,  2.412854000000000, -0.147008790000000 ]  - [ -0.108590620000000, -0.108590620000000,  2.553541840000000 ]- # 21 (Ca)  - [  2.412854000000000,  0.214916390000000,  0.147008790000000 ]  - [  0.214916390000000,  2.412854000000000,  0.147008790000000 ]  - [  0.108590620000000,  0.108590620000000,  2.553541840000000 ]- # 22 (Ca)  - [  2.412854000000000, -0.214916390000000, -0.147008790000000 ]  - [ -0.214916390000000,  2.412854000000000,  0.147008790000000 ]  - [ -0.108590620000000,  0.108590620000000,  2.553541840000000 ]- # 23 (Zn)  - [  2.178086070000000,  0.002461820000000,  0.000000000000000 ]  - [ -0.002461820000000,  2.178086070000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.628932210000000 ]- # 24 (Zn)  - [  2.178086070000000, -0.002461820000000,  0.000000000000000 ]  - [  0.002461820000000,  2.178086070000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.628932210000000 ]dielectric_constant:  - [  3.103027070000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.103027070000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.072113130000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0882355900000000,  0.0906791200000000,  0.0009525600000000 ]  - [  -0.0003401400000000,  0.0000637300000000,  0.0001265500000000 ]  - [   0.0020550400000000, -0.0044776500000000, -0.0002282300000000 ]  - [  -0.0006514600000000,  0.0000511800000000, -0.0000825100000000 ]  - [  -0.0007549200000000,  0.0010083800000000,  0.0010544600000000 ]  - [  -0.0013149500000000,  0.0007342800000000, -0.0007554700000000 ]  - [   0.0011057000000000, -0.0010175600000000, -0.0023518200000000 ]  - [   0.0080399800000000, -0.0007325400000000,  0.0066393300000000 ]  - [   0.0156773100000000, -0.0274990700000000, -0.0026102300000000 ]  - [  -0.0001513500000000,  0.0003954500000000, -0.0001105000000000 ]  - [   0.0039234100000000, -0.0003527000000000,  0.0001146900000000 ]  - 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