# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1673afb9-4a8a-4c4a-ae10-78c5626af800/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 Sr2MgGe2O7 / P-42_1m (113) / materials id 972387](https://mdr.nims.go.jp/datasets/55e45c46-29c4-4312-9c2a-35d5da9e610b)

## 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:  - [     8.170368820000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.170368820000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.306459590000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.665178500000000,  0.834821500000000,  0.491387570000000 ]    mass: 87.620000  - symbol: Sr # 2    coordinates: [  0.334821500000000,  0.165178500000000,  0.491387570000000 ]    mass: 87.620000  - symbol: Sr # 3    coordinates: [  0.834821500000000,  0.334821500000000,  0.508612430000000 ]    mass: 87.620000  - symbol: Sr # 4    coordinates: [  0.165178500000000,  0.665178500000000,  0.508612430000000 ]    mass: 87.620000  - symbol: Mg # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000  - symbol: Mg # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000  - symbol: Ge # 7    coordinates: [  0.856996520000000,  0.643003480000000,  0.050772970000000 ]    mass: 72.640000  - symbol: Ge # 8    coordinates: [  0.143003480000000,  0.356996520000000,  0.050772970000000 ]    mass: 72.640000  - symbol: Ge # 9    coordinates: [  0.643003480000000,  0.143003480000000,  0.949227030000000 ]    mass: 72.640000  - symbol: Ge # 10    coordinates: [  0.356996520000000,  0.856996520000000,  0.949227030000000 ]    mass: 72.640000  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.186992280000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.918157990000000,  0.822213010000000,  0.208386480000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.677786990000000,  0.581842010000000,  0.208386480000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.322213010000000,  0.418157990000000,  0.208386480000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.081842010000000,  0.177786990000000,  0.208386480000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.638349890000000,  0.138349890000000,  0.275656550000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.361650110000000,  0.861650110000000,  0.275656550000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.861650110000000,  0.638349890000000,  0.724343450000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.138349890000000,  0.361650110000000,  0.724343450000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.822213010000000,  0.081842010000000,  0.791613520000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.581842010000000,  0.322213010000000,  0.791613520000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.418157990000000,  0.677786990000000,  0.791613520000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.177786990000000,  0.918157990000000,  0.791613520000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.500000000000000,  0.000000000000000,  0.813007720000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.122393495572945,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.122393495572945,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.188449564731350 ] # c*unit_cell:  lattice:  - [     8.170368820000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.170368820000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.306459590000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.665178500000000,  0.834821500000000,  0.491387570000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.334821500000000,  0.165178500000000,  0.491387570000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 3    coordinates: [  0.834821500000000,  0.334821500000000,  0.508612430000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 4    coordinates: [  0.165178500000000,  0.665178500000000,  0.508612430000000 ]    mass: 87.620000    reduced_to: 4  - symbol: Mg # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 6  - symbol: Ge # 7    coordinates: [  0.856996520000000,  0.643003480000000,  0.050772970000000 ]    mass: 72.640000    reduced_to: 7  - symbol: Ge # 8    coordinates: [  0.143003480000000,  0.356996520000000,  0.050772970000000 ]    mass: 72.640000    reduced_to: 8  - symbol: Ge # 9    coordinates: [  0.643003480000000,  0.143003480000000,  0.949227030000000 ]    mass: 72.640000    reduced_to: 9  - symbol: Ge # 10    coordinates: [  0.356996520000000,  0.856996520000000,  0.949227030000000 ]    mass: 72.640000    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.186992280000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.918157990000000,  0.822213010000000,  0.208386480000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.677786990000000,  0.581842010000000,  0.208386480000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.322213010000000,  0.418157990000000,  0.208386480000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.081842010000000,  0.177786990000000,  0.208386480000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.638349890000000,  0.138349890000000,  0.275656550000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.361650110000000,  0.861650110000000,  0.275656550000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.861650110000000,  0.638349890000000,  0.724343450000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.138349890000000,  0.361650110000000,  0.724343450000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.822213010000000,  0.081842010000000,  0.791613520000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.581842010000000,  0.322213010000000,  0.791613520000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.418157990000000,  0.677786990000000,  0.791613520000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.177786990000000,  0.918157990000000,  0.791613520000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.500000000000000,  0.000000000000000,  0.813007720000000 ]    mass: 15.999400    reduced_to: 24supercell:  lattice:  - [     8.170368820000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.170368820000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.612919180000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.665178500000000,  0.834821500000000,  0.245693785000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.665178500000000,  0.834821500000000,  0.745693785000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 3    coordinates: [  0.334821500000000,  0.165178500000000,  0.245693785000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 4    coordinates: [  0.334821500000000,  0.165178500000000,  0.745693785000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 5    coordinates: [  0.834821500000000,  0.334821500000000,  0.254306215000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 6    coordinates: [  0.834821500000000,  0.334821500000000,  0.754306215000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 7    coordinates: [  0.165178500000000,  0.665178500000000,  0.254306215000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 8    coordinates: [  0.165178500000000,  0.665178500000000,  0.754306215000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Mg # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 11  - symbol: Mg # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 11  - symbol: Ge # 13    coordinates: [  0.856996520000000,  0.643003480000000,  0.025386485000000 ]    mass: 72.640000    reduced_to: 13  - symbol: Ge # 14    coordinates: [  0.856996520000000,  0.643003480000000,  0.525386485000000 ]    mass: 72.640000    reduced_to: 13  - symbol: Ge # 15    coordinates: [  0.143003480000000,  0.356996520000000,  0.025386485000000 ]    mass: 72.640000    reduced_to: 15  - symbol: Ge # 16    coordinates: [  0.143003480000000,  0.356996520000000,  0.525386485000000 ]    mass: 72.640000    reduced_to: 15  - symbol: Ge # 17    coordinates: [  0.643003480000000,  0.143003480000000,  0.474613515000000 ]    mass: 72.640000    reduced_to: 17  - symbol: Ge # 18    coordinates: [  0.643003480000000,  0.143003480000000,  0.974613515000000 ]    mass: 72.640000    reduced_to: 17  - symbol: Ge # 19    coordinates: [  0.356996520000000,  0.856996520000000,  0.474613515000000 ]    mass: 72.640000    reduced_to: 19  - symbol: Ge # 20    coordinates: [  0.356996520000000,  0.856996520000000,  0.974613515000000 ]    mass: 72.640000    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.000000000000000,  0.500000000000000,  0.093496140000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.593496140000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.918157990000000,  0.822213010000000,  0.104193240000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.918157990000000,  0.822213010000000,  0.604193240000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.677786990000000,  0.581842010000000,  0.104193240000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.677786990000000,  0.581842010000000,  0.604193240000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.322213010000000,  0.418157990000000,  0.104193240000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.322213010000000,  0.418157990000000,  0.604193240000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.081842010000000,  0.177786990000000,  0.104193240000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.081842010000000,  0.177786990000000,  0.604193240000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.638349890000000,  0.138349890000000,  0.137828275000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.638349890000000,  0.138349890000000,  0.637828275000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.361650110000000,  0.861650110000000,  0.137828275000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.361650110000000,  0.861650110000000,  0.637828275000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.861650110000000,  0.638349890000000,  0.362171725000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.861650110000000,  0.638349890000000,  0.862171725000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.138349890000000,  0.361650110000000,  0.362171725000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.138349890000000,  0.361650110000000,  0.862171725000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.822213010000000,  0.081842010000000,  0.395806760000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.822213010000000,  0.081842010000000,  0.895806760000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.581842010000000,  0.322213010000000,  0.395806760000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.581842010000000,  0.322213010000000,  0.895806760000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.418157990000000,  0.677786990000000,  0.395806760000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.418157990000000,  0.677786990000000,  0.895806760000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.177786990000000,  0.918157990000000,  0.395806760000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.177786990000000,  0.918157990000000,  0.895806760000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.500000000000000,  0.000000000000000,  0.406503860000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.500000000000000,  0.000000000000000,  0.906503860000000 ]    mass: 15.999400    reduced_to: 47born_effective_charge:- # 1 (Sr)  - [  2.404950390000000, -0.366930260000000, -0.182314400000000 ]  - [ -0.366930260000000,  2.404950390000000,  0.182314400000000 ]  - [  0.035850250000000, -0.035850250000000,  2.614051770000000 ]- # 2 (Sr)  - [  2.404950390000000, -0.366930260000000,  0.182314400000000 ]  - [ -0.366930260000000,  2.404950390000000, -0.182314400000000 ]  - [ -0.035850250000000,  0.035850250000000,  2.614051770000000 ]- # 3 (Sr)  - [  2.404950390000000,  0.366930260000000, -0.182314400000000 ]  - [  0.366930260000000,  2.404950390000000, -0.182314400000000 ]  - [  0.035850250000000,  0.035850250000000,  2.614051770000000 ]- # 4 (Sr)  - [  2.404950390000000,  0.366930260000000,  0.182314400000000 ]  - [  0.366930260000000,  2.404950390000000,  0.182314400000000 ]  - [ -0.035850250000000, -0.035850250000000,  2.614051770000000 ]- # 5 (Mg)  - [  2.151458590000000, -0.060108200000000,  0.000000000000000 ]  - [  0.060108200000000,  2.151458590000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.407863570000000 ]- # 6 (Mg)  - [  2.151458590000000,  0.060108200000000,  0.000000000000000 ]  - [ -0.060108200000000,  2.151458590000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.407863570000000 ]- # 7 (Ge)  - [  2.812537430000000, -0.108346240000000,  0.069190210000000 ]  - [ -0.108346240000000,  2.812537430000000, -0.069190210000000 ]  - [ -0.043022080000000,  0.043022080000000,  2.923703570000000 ]- # 8 (Ge)  - [  2.812537430000000, -0.108346240000000, -0.069190210000000 ]  - [ -0.108346240000000,  2.812537430000000,  0.069190210000000 ]  - [  0.043022080000000, -0.043022080000000,  2.923703570000000 ]- # 9 (Ge)  - [  2.812537430000000,  0.108346240000000,  0.069190210000000 ]  - [  0.108346240000000,  2.812537430000000,  0.069190210000000 ]  - [ -0.043022080000000, -0.043022080000000,  2.923703570000000 ]- # 10 (Ge)  - [  2.812537430000000,  0.108346240000000, -0.069190210000000 ]  - [  0.108346240000000,  2.812537430000000, -0.069190210000000 ]  - [  0.043022080000000,  0.043022080000000,  2.923703570000000 ]- # 11 (O)  - [ -2.109539040000000,  0.771300850000000,  0.000000000000000 ]  - [  0.771300850000000, -2.109539040000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.656475130000000 ]- # 12 (O)  - [ -1.676852330000000, -0.066013770000000,  0.068080210000000 ]  - [ -0.178469860000000, -2.027678180000000, -0.167144920000000 ]  - [  0.063084800000000, -0.076106670000000, -1.600844850000000 ]- # 13 (O)  - [ -2.027678180000000, -0.178469860000000,  0.167144920000000 ]  - [ -0.066013770000000, -1.676852330000000, -0.068080210000000 ]  - [  0.076106670000000, -0.063084800000000, -1.600844850000000 ]- # 14 (O)  - [ -2.027678180000000, -0.178469860000000, -0.167144920000000 ]  - [ -0.066013770000000, -1.676852330000000,  0.068080210000000 ]  - [ -0.076106670000000,  0.063084800000000, -1.600844850000000 ]- # 15 (O)  - [ -1.676852330000000, -0.066013770000000, -0.068080210000000 ]  - [ -0.178469860000000, -2.027678180000000,  0.167144920000000 ]  - [ -0.063084800000000,  0.076106670000000, -1.600844850000000 ]- # 16 (O)  - [ -1.533917070000000, -0.101209260000000, -0.022892780000000 ]  - [ -0.101209260000000, -1.533917070000000, -0.022892780000000 ]  - [  0.014219560000000,  0.014219560000000, -2.211759880000000 ]- # 17 (O)  - [ -1.533917070000000, -0.101209260000000,  0.022892780000000 ]  - [ -0.101209260000000, -1.533917070000000,  0.022892780000000 ]  - [ -0.014219560000000, -0.014219560000000, -2.211759880000000 ]- # 18 (O)  - [ -1.533917070000000,  0.101209260000000, -0.022892780000000 ]  - [  0.101209260000000, -1.533917070000000,  0.022892780000000 ]  - [  0.014219560000000, -0.014219560000000, -2.211759880000000 ]- # 19 (O)  - [ -1.533917070000000,  0.101209260000000,  0.022892780000000 ]  - [  0.101209260000000, -1.533917070000000, -0.022892780000000 ]  - [ -0.014219560000000,  0.014219560000000, -2.211759880000000 ]- # 20 (O)  - [ -2.027678180000000,  0.178469860000000,  0.167144920000000 ]  - [  0.066013770000000, -1.676852330000000,  0.068080210000000 ]  - [  0.076106670000000,  0.063084800000000, -1.600844850000000 ]- # 21 (O)  - [ -1.676852330000000,  0.066013770000000,  0.068080210000000 ]  - [  0.178469860000000, -2.027678180000000,  0.167144920000000 ]  - [  0.063084800000000,  0.076106670000000, -1.600844850000000 ]- # 22 (O)  - [ -1.676852330000000,  0.066013770000000, -0.068080210000000 ]  - [  0.178469860000000, -2.027678180000000, -0.167144920000000 ]  - [ -0.063084800000000, -0.076106670000000, -1.600844850000000 ]- # 23 (O)  - [ -2.027678180000000,  0.178469860000000, -0.167144920000000 ]  - [  0.066013770000000, -1.676852330000000, -0.068080210000000 ]  - [ -0.076106670000000, -0.063084800000000, -1.600844850000000 ]- # 24 (O)  - [ -2.109539040000000, -0.771300850000000,  0.000000000000000 ]  - [ -0.771300850000000, -2.109539040000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.656475130000000 ]dielectric_constant:  - [  3.105460860000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.105460860000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.188769210000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0531973300000000,  0.0194801600000000,  0.0172628000000000 ]  - [  -0.0027885700000000,  0.0008954500000000, -0.0000187200000000 ]  - [   0.0057793800000000, -0.0079212700000000,  0.0002690000000000 ]  - [   0.0004080300000000, -0.0010195300000000, -0.0000566500000000 ]  - [  -0.0011550600000000, -0.0009932000000000, -0.0007949000000000 ]  - [  -0.0005549400000000, -0.0010773800000000,  0.0000854000000000 ]  - [   0.0143917000000000,  0.0009574200000000,  0.0007364500000000 ]  - [   0.0028620300000000,  0.0010732100000000,  0.0000546100000000 ]  - [   0.0047196900000000,  0.0034469200000000, -0.0042946400000000 ]  - [   0.0041029000000000,  0.0016525200000000,  0.0025829600000000 ]  - [  -0.0019712900000000,  0.0021135700000000,  0.0008206400000000 ]  - 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