# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d9e81c6d-2d15-4120-9b88-793cc6616a75/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 Ba2MgSi2O7 / P-42_1m (113) / materials id 9338](https://mdr.nims.go.jp/datasets/c7801ed3-4fa6-42aa-ad04-79f121fe651d)

## 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:  - [     8.225923209999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.225923209999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.406965780000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.422507570000000,  0.693792080000000,  0.819802470000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.577492430000000,  0.306207920000000,  0.819802470000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.306207920000000,  0.422507570000000,  0.180197530000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.693792080000000,  0.577492430000000,  0.180197530000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.193792080000000,  0.922507570000000,  0.819802470000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.922507570000000,  0.806207920000000,  0.180197530000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.077492430000000,  0.193792080000000,  0.180197530000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.806207920000000,  0.077492430000000,  0.819802470000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.359776140000000,  0.859776140000000,  0.253682310000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.859776140000000,  0.640223860000000,  0.746317690000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.141582080000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.858417920000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.640223860000000,  0.140223860000000,  0.253682310000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.140223860000000,  0.359776140000000,  0.746317690000000 ]    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: [  0.362697830000000,  0.862697830000000,  0.954528210000000 ]    mass: 28.085500  - symbol: Si # 18    coordinates: [  0.637302170000000,  0.137302170000000,  0.954528210000000 ]    mass: 28.085500  - symbol: Si # 19    coordinates: [  0.862697830000000,  0.637302170000000,  0.045471790000000 ]    mass: 28.085500  - symbol: Si # 20    coordinates: [  0.137302170000000,  0.362697830000000,  0.045471790000000 ]    mass: 28.085500  - symbol: Ba # 21    coordinates: [  0.164369860000000,  0.664369860000000,  0.510091140000000 ]    mass: 137.327000  - symbol: Ba # 22    coordinates: [  0.664369860000000,  0.835630140000000,  0.489908860000000 ]    mass: 137.327000  - symbol: Ba # 23    coordinates: [  0.335630140000000,  0.164369860000000,  0.489908860000000 ]    mass: 137.327000  - symbol: Ba # 24    coordinates: [  0.835630140000000,  0.335630140000000,  0.510091140000000 ]    mass: 137.327000  reciprocal_lattice: # without 2pi  - [     0.121566901911305,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.121566901911305,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.184946611591095 ] # c*unit_cell:  lattice:  - [     8.225923209999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.225923209999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.406965780000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.422507570000000,  0.693792080000000,  0.819802470000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.577492430000000,  0.306207920000000,  0.819802470000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.306207920000000,  0.422507570000000,  0.180197530000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.693792080000000,  0.577492430000000,  0.180197530000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.193792080000000,  0.922507570000000,  0.819802470000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.922507570000000,  0.806207920000000,  0.180197530000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.077492430000000,  0.193792080000000,  0.180197530000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.806207920000000,  0.077492430000000,  0.819802470000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.359776140000000,  0.859776140000000,  0.253682310000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.859776140000000,  0.640223860000000,  0.746317690000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.141582080000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.858417920000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.640223860000000,  0.140223860000000,  0.253682310000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.140223860000000,  0.359776140000000,  0.746317690000000 ]    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: [  0.362697830000000,  0.862697830000000,  0.954528210000000 ]    mass: 28.085500    reduced_to: 17  - symbol: Si # 18    coordinates: [  0.637302170000000,  0.137302170000000,  0.954528210000000 ]    mass: 28.085500    reduced_to: 18  - symbol: Si # 19    coordinates: [  0.862697830000000,  0.637302170000000,  0.045471790000000 ]    mass: 28.085500    reduced_to: 19  - symbol: Si # 20    coordinates: [  0.137302170000000,  0.362697830000000,  0.045471790000000 ]    mass: 28.085500    reduced_to: 20  - symbol: Ba # 21    coordinates: [  0.164369860000000,  0.664369860000000,  0.510091140000000 ]    mass: 137.327000    reduced_to: 21  - symbol: Ba # 22    coordinates: [  0.664369860000000,  0.835630140000000,  0.489908860000000 ]    mass: 137.327000    reduced_to: 22  - symbol: Ba # 23    coordinates: [  0.335630140000000,  0.164369860000000,  0.489908860000000 ]    mass: 137.327000    reduced_to: 23  - symbol: Ba # 24    coordinates: [  0.835630140000000,  0.335630140000000,  0.510091140000000 ]    mass: 137.327000    reduced_to: 24supercell:  lattice:  - [     8.225923209999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.225923209999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.813931560000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.422507570000000,  0.693792080000000,  0.409901235000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.422507570000000,  0.693792080000000,  0.909901235000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.577492430000000,  0.306207920000000,  0.409901235000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.577492430000000,  0.306207920000000,  0.909901235000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.306207920000000,  0.422507570000000,  0.090098765000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.306207920000000,  0.422507570000000,  0.590098765000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.693792080000000,  0.577492430000000,  0.090098765000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.693792080000000,  0.577492430000000,  0.590098765000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.193792080000000,  0.922507570000000,  0.409901235000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.193792080000000,  0.922507570000000,  0.909901235000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.922507570000000,  0.806207920000000,  0.090098765000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.922507570000000,  0.806207920000000,  0.590098765000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.077492430000000,  0.193792080000000,  0.090098765000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.077492430000000,  0.193792080000000,  0.590098765000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.806207920000000,  0.077492430000000,  0.409901235000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.806207920000000,  0.077492430000000,  0.909901235000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.359776140000000,  0.859776140000000,  0.126841155000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.359776140000000,  0.859776140000000,  0.626841155000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.859776140000000,  0.640223860000000,  0.373158845000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.859776140000000,  0.640223860000000,  0.873158845000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.000000000000000,  0.500000000000000,  0.070791040000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.570791040000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.500000000000000,  0.000000000000000,  0.429208960000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.500000000000000,  0.000000000000000,  0.929208960000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.640223860000000,  0.140223860000000,  0.126841155000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.640223860000000,  0.140223860000000,  0.626841155000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.140223860000000,  0.359776140000000,  0.373158845000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.140223860000000,  0.359776140000000,  0.873158845000000 ]    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: [  0.362697830000000,  0.862697830000000,  0.477264105000000 ]    mass: 28.085500    reduced_to: 33  - symbol: Si # 34    coordinates: [  0.362697830000000,  0.862697830000000,  0.977264105000000 ]    mass: 28.085500    reduced_to: 33  - symbol: Si # 35    coordinates: [  0.637302170000000,  0.137302170000000,  0.477264105000000 ]    mass: 28.085500    reduced_to: 35  - symbol: Si # 36    coordinates: [  0.637302170000000,  0.137302170000000,  0.977264105000000 ]    mass: 28.085500    reduced_to: 35  - symbol: Si # 37    coordinates: [  0.862697830000000,  0.637302170000000,  0.022735895000000 ]    mass: 28.085500    reduced_to: 37  - symbol: Si # 38    coordinates: [  0.862697830000000,  0.637302170000000,  0.522735895000000 ]    mass: 28.085500    reduced_to: 37  - symbol: Si # 39    coordinates: [  0.137302170000000,  0.362697830000000,  0.022735895000000 ]    mass: 28.085500    reduced_to: 39  - symbol: Si # 40    coordinates: [  0.137302170000000,  0.362697830000000,  0.522735895000000 ]    mass: 28.085500    reduced_to: 39  - symbol: Ba # 41    coordinates: [  0.164369860000000,  0.664369860000000,  0.255045570000000 ]    mass: 137.327000    reduced_to: 41  - symbol: Ba # 42    coordinates: [  0.164369860000000,  0.664369860000000,  0.755045570000000 ]    mass: 137.327000    reduced_to: 41  - symbol: Ba # 43    coordinates: [  0.664369860000000,  0.835630140000000,  0.244954430000000 ]    mass: 137.327000    reduced_to: 43  - symbol: Ba # 44    coordinates: [  0.664369860000000,  0.835630140000000,  0.744954430000000 ]    mass: 137.327000    reduced_to: 43  - symbol: Ba # 45    coordinates: [  0.335630140000000,  0.164369860000000,  0.244954430000000 ]    mass: 137.327000    reduced_to: 45  - symbol: Ba # 46    coordinates: [  0.335630140000000,  0.164369860000000,  0.744954430000000 ]    mass: 137.327000    reduced_to: 45  - symbol: Ba # 47    coordinates: [  0.835630140000000,  0.335630140000000,  0.255045570000000 ]    mass: 137.327000    reduced_to: 47  - symbol: Ba # 48    coordinates: [  0.835630140000000,  0.335630140000000,  0.755045570000000 ]    mass: 137.327000    reduced_to: 47born_effective_charge:- # 1 (O)  - [ -1.702262290000000,  0.073607540000000, -0.047909000000000 ]  - [  0.164712530000000, -2.009742960000000, -0.195540150000000 ]  - [ -0.025040080000000, -0.124113180000000, -1.711157610000000 ]- # 2 (O)  - [ -1.702262290000000,  0.073607540000000,  0.047909000000000 ]  - [  0.164712530000000, -2.009742960000000,  0.195540150000000 ]  - [  0.025040080000000,  0.124113180000000, -1.711157610000000 ]- # 3 (O)  - [ -2.009742960000000, -0.164712530000000, -0.195540150000000 ]  - [ -0.073607540000000, -1.702262290000000,  0.047909000000000 ]  - [ -0.124113180000000,  0.025040080000000, -1.711157610000000 ]- # 4 (O)  - [ -2.009742960000000, -0.164712530000000,  0.195540150000000 ]  - [ -0.073607540000000, -1.702262290000000, -0.047909000000000 ]  - [  0.124113180000000, -0.025040080000000, -1.711157610000000 ]- # 5 (O)  - [ -2.009742960000000,  0.164712530000000, -0.195540150000000 ]  - [  0.073607540000000, -1.702262290000000, -0.047909000000000 ]  - [ -0.124113180000000, -0.025040080000000, -1.711157610000000 ]- # 6 (O)  - [ -1.702262290000000, -0.073607540000000,  0.047909000000000 ]  - [ -0.164712530000000, -2.009742960000000, -0.195540150000000 ]  - [  0.025040080000000, -0.124113180000000, -1.711157610000000 ]- # 7 (O)  - [ -1.702262290000000, -0.073607540000000, -0.047909000000000 ]  - [ -0.164712530000000, -2.009742960000000,  0.195540150000000 ]  - [ -0.025040080000000,  0.124113180000000, -1.711157610000000 ]- # 8 (O)  - [ -2.009742960000000,  0.164712530000000,  0.195540150000000 ]  - [  0.073607540000000, -1.702262290000000,  0.047909000000000 ]  - [  0.124113180000000,  0.025040080000000, -1.711157610000000 ]- # 9 (O)  - [ -1.589790670000000, -0.156587120000000,  0.072351500000000 ]  - [ -0.156587120000000, -1.589790670000000,  0.072351500000000 ]  - [  0.017655370000000,  0.017655370000000, -2.439252210000000 ]- # 10 (O)  - [ -1.589790670000000,  0.156587120000000, -0.072351500000000 ]  - [  0.156587120000000, -1.589790670000000,  0.072351500000000 ]  - [ -0.017655370000000,  0.017655370000000, -2.439252210000000 ]- # 11 (O)  - [ -2.108211180000000,  0.818312240000000,  0.000000000000000 ]  - [  0.818312240000000, -2.108211180000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.682796070000000 ]- # 12 (O)  - [ -2.108211180000000, -0.818312240000000,  0.000000000000000 ]  - [ -0.818312240000000, -2.108211180000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.682796070000000 ]- # 13 (O)  - [ -1.589790670000000, -0.156587120000000, -0.072351500000000 ]  - [ -0.156587120000000, -1.589790670000000, -0.072351500000000 ]  - [ -0.017655370000000, -0.017655370000000, -2.439252210000000 ]- # 14 (O)  - [ -1.589790670000000,  0.156587120000000,  0.072351500000000 ]  - [  0.156587120000000, -1.589790670000000, -0.072351500000000 ]  - [  0.017655370000000, -0.017655370000000, -2.439252210000000 ]- # 15 (Mg)  - [  2.216434670000000, -0.008099170000000,  0.000000000000000 ]  - [  0.008099170000000,  2.216434670000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.572857160000000 ]- # 16 (Mg)  - [  2.216434670000000,  0.008099170000000,  0.000000000000000 ]  - [ -0.008099170000000,  2.216434670000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.572857160000000 ]- # 17 (Si)  - [  2.724297840000000,  0.127388070000000, -0.023239540000000 ]  - [  0.127388070000000,  2.724297840000000, -0.023239540000000 ]  - [  0.033825040000000,  0.033825040000000,  3.147823840000000 ]- # 18 (Si)  - [  2.724297840000000,  0.127388070000000,  0.023239540000000 ]  - [  0.127388070000000,  2.724297840000000,  0.023239540000000 ]  - [ -0.033825040000000, -0.033825040000000,  3.147823840000000 ]- # 19 (Si)  - [  2.724297840000000, -0.127388070000000,  0.023239540000000 ]  - [ -0.127388070000000,  2.724297840000000, -0.023239540000000 ]  - [ -0.033825040000000,  0.033825040000000,  3.147823840000000 ]- # 20 (Si)  - [  2.724297840000000, -0.127388070000000, -0.023239540000000 ]  - [ -0.127388070000000,  2.724297840000000,  0.023239540000000 ]  - [  0.033825040000000, -0.033825040000000,  3.147823840000000 ]- # 21 (Ba)  - [  2.523386340000000,  0.398464060000000,  0.127623580000000 ]  - [  0.398464070000000,  2.523386340000000,  0.127623580000000 ]  - [  0.022530100000000,  0.022530100000000,  2.768713050000000 ]- # 22 (Ba)  - [  2.523386340000000, -0.398464070000000, -0.127623580000000 ]  - [ -0.398464060000000,  2.523386340000000,  0.127623580000000 ]  - [ -0.022530100000000,  0.022530100000000,  2.768713050000000 ]- # 23 (Ba)  - [  2.523386340000000, -0.398464070000000,  0.127623580000000 ]  - [ -0.398464060000000,  2.523386340000000, -0.127623580000000 ]  - [  0.022530100000000, -0.022530100000000,  2.768713050000000 ]- # 24 (Ba)  - [  2.523386340000000,  0.398464060000000, -0.127623580000000 ]  - [  0.398464070000000,  2.523386340000000, -0.127623580000000 ]  - [ -0.022530100000000, -0.022530100000000,  2.768713050000000 ]dielectric_constant:  - [  2.973518790000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.973518790000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.085440150000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0888195900000000,  0.0800250200000000,  0.0114394800000000 ]  - [  -0.0002591800000000, -0.0000048800000000,  0.0000516100000000 ]  - [   0.0004784900000000, -0.0019624000000000, -0.0001631500000000 ]  - [  -0.0007327500000000,  0.0001312400000000, -0.0003800400000000 ]  - [  -0.0006119700000000,  0.0009326300000000,  0.0008924200000000 ]  - [  -0.0013047500000000,  0.0025330300000000, -0.0016916600000000 ]  - [   0.0009631900000000, -0.0009391400000000, -0.0015870400000000 ]  - [   0.0074336300000000, -0.0025397000000000,  0.0060293700000000 ]  - [   0.0136236100000000, -0.0228135700000000, -0.0015580300000000 ]  - [  -0.0001255500000000,  0.0003234300000000, -0.0002594700000000 ]  - [   0.0038861300000000, -0.0010603100000000,  0.0000468600000000 ]  - 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