# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d87d3d71-cd14-45b2-8f8b-8aee9965e537/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 Sm2Ge2O7 / P4_12_12 (92) / materials id 772840](https://mdr.nims.go.jp/datasets/a60fd387-a6eb-4f92-a4e0-2d057e3e0d73)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "P4_12_12"  number: 92  Hall_symbol: "P 4abw 2nw"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.914236490000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.914236490000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.593543020000000 ] # c  points:  - symbol: Sm # 1    coordinates: [  0.123252070000000,  0.650443740000000,  0.135048480000000 ]    mass: 150.360000  - symbol: Sm # 2    coordinates: [  0.150443740000000,  0.376747930000000,  0.885048480000000 ]    mass: 150.360000  - symbol: Sm # 3    coordinates: [  0.349556260000000,  0.876747930000000,  0.364951520000000 ]    mass: 150.360000  - symbol: Sm # 4    coordinates: [  0.376747930000000,  0.150443740000000,  0.114951520000000 ]    mass: 150.360000  - symbol: Sm # 5    coordinates: [  0.623252070000000,  0.849556260000000,  0.614951520000000 ]    mass: 150.360000  - symbol: Sm # 6    coordinates: [  0.650443740000000,  0.123252070000000,  0.864951520000000 ]    mass: 150.360000  - symbol: Sm # 7    coordinates: [  0.849556260000000,  0.623252070000000,  0.385048480000000 ]    mass: 150.360000  - symbol: Sm # 8    coordinates: [  0.876747930000000,  0.349556260000000,  0.635048480000000 ]    mass: 150.360000  - symbol: Ge # 9    coordinates: [  0.098226380000000,  0.844878550000000,  0.621192270000000 ]    mass: 72.640000  - symbol: Ge # 10    coordinates: [  0.155121450000000,  0.901773620000000,  0.878807730000000 ]    mass: 72.640000  - symbol: Ge # 11    coordinates: [  0.344878550000000,  0.401773620000000,  0.371192270000000 ]    mass: 72.640000  - symbol: Ge # 12    coordinates: [  0.401773620000000,  0.344878550000000,  0.628807730000000 ]    mass: 72.640000  - symbol: Ge # 13    coordinates: [  0.598226380000000,  0.655121450000000,  0.128807730000000 ]    mass: 72.640000  - symbol: Ge # 14    coordinates: [  0.655121450000000,  0.598226380000000,  0.871192270000000 ]    mass: 72.640000  - symbol: Ge # 15    coordinates: [  0.844878550000000,  0.098226380000000,  0.378807730000000 ]    mass: 72.640000  - symbol: Ge # 16    coordinates: [  0.901773620000000,  0.155121450000000,  0.121192270000000 ]    mass: 72.640000  - symbol: O  # 17    coordinates: [  0.026600690000000,  0.923390180000000,  0.374271960000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.062642940000000,  0.337904120000000,  0.072217660000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.076609820000000,  0.973399310000000,  0.125728040000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.143173540000000,  0.689889360000000,  0.953966650000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.162095880000000,  0.562642940000000,  0.322217660000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.189889360000000,  0.356826460000000,  0.703966650000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.197713280000000,  0.802286720000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.302286720000000,  0.302286720000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.310110640000000,  0.856826460000000,  0.546033350000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.337904120000000,  0.062642940000000,  0.927782340000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.356826460000000,  0.189889360000000,  0.296033350000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.423390180000000,  0.473399310000000,  0.124271960000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.437357060000000,  0.837904120000000,  0.177782340000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.473399310000000,  0.423390180000000,  0.875728040000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.526600690000000,  0.576609820000000,  0.375728040000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.562642940000000,  0.162095880000000,  0.677782340000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.576609820000000,  0.526600690000000,  0.624271960000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.643173540000000,  0.810110640000000,  0.796033350000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.662095880000000,  0.937357060000000,  0.427782340000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.689889360000000,  0.143173540000000,  0.046033350000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.697713280000000,  0.697713280000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.802286720000000,  0.197713280000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.810110640000000,  0.643173540000000,  0.203966650000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.837904120000000,  0.437357060000000,  0.822217660000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.856826460000000,  0.310110640000000,  0.453966650000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.923390180000000,  0.026600690000000,  0.625728040000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.937357060000000,  0.662095880000000,  0.572217660000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.973399310000000,  0.076609820000000,  0.874271960000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.144629128819399,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.144629128819399,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.079405771545933 ] # c*unit_cell:  lattice:  - [     6.914236490000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.914236490000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.593543020000000 ] # c  points:  - symbol: Sm # 1    coordinates: [  0.123252070000000,  0.650443740000000,  0.135048480000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 2    coordinates: [  0.150443740000000,  0.376747930000000,  0.885048480000000 ]    mass: 150.360000    reduced_to: 2  - symbol: Sm # 3    coordinates: [  0.349556260000000,  0.876747930000000,  0.364951520000000 ]    mass: 150.360000    reduced_to: 3  - symbol: Sm # 4    coordinates: [  0.376747930000000,  0.150443740000000,  0.114951520000000 ]    mass: 150.360000    reduced_to: 4  - symbol: Sm # 5    coordinates: [  0.623252070000000,  0.849556260000000,  0.614951520000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 6    coordinates: [  0.650443740000000,  0.123252070000000,  0.864951520000000 ]    mass: 150.360000    reduced_to: 6  - symbol: Sm # 7    coordinates: [  0.849556260000000,  0.623252070000000,  0.385048480000000 ]    mass: 150.360000    reduced_to: 7  - symbol: Sm # 8    coordinates: [  0.876747930000000,  0.349556260000000,  0.635048480000000 ]    mass: 150.360000    reduced_to: 8  - symbol: Ge # 9    coordinates: [  0.098226380000000,  0.844878550000000,  0.621192270000000 ]    mass: 72.640000    reduced_to: 9  - symbol: Ge # 10    coordinates: [  0.155121450000000,  0.901773620000000,  0.878807730000000 ]    mass: 72.640000    reduced_to: 10  - symbol: Ge # 11    coordinates: [  0.344878550000000,  0.401773620000000,  0.371192270000000 ]    mass: 72.640000    reduced_to: 11  - symbol: Ge # 12    coordinates: [  0.401773620000000,  0.344878550000000,  0.628807730000000 ]    mass: 72.640000    reduced_to: 12  - symbol: Ge # 13    coordinates: [  0.598226380000000,  0.655121450000000,  0.128807730000000 ]    mass: 72.640000    reduced_to: 13  - symbol: Ge # 14    coordinates: [  0.655121450000000,  0.598226380000000,  0.871192270000000 ]    mass: 72.640000    reduced_to: 14  - symbol: Ge # 15    coordinates: [  0.844878550000000,  0.098226380000000,  0.378807730000000 ]    mass: 72.640000    reduced_to: 15  - symbol: Ge # 16    coordinates: [  0.901773620000000,  0.155121450000000,  0.121192270000000 ]    mass: 72.640000    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.026600690000000,  0.923390180000000,  0.374271960000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.062642940000000,  0.337904120000000,  0.072217660000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.076609820000000,  0.973399310000000,  0.125728040000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.143173540000000,  0.689889360000000,  0.953966650000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.162095880000000,  0.562642940000000,  0.322217660000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.189889360000000,  0.356826460000000,  0.703966650000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.197713280000000,  0.802286720000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.302286720000000,  0.302286720000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.310110640000000,  0.856826460000000,  0.546033350000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.337904120000000,  0.062642940000000,  0.927782340000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.356826460000000,  0.189889360000000,  0.296033350000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.423390180000000,  0.473399310000000,  0.124271960000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.437357060000000,  0.837904120000000,  0.177782340000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.473399310000000,  0.423390180000000,  0.875728040000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.526600690000000,  0.576609820000000,  0.375728040000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.562642940000000,  0.162095880000000,  0.677782340000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.576609820000000,  0.526600690000000,  0.624271960000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.643173540000000,  0.810110640000000,  0.796033350000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.662095880000000,  0.937357060000000,  0.427782340000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.689889360000000,  0.143173540000000,  0.046033350000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.697713280000000,  0.697713280000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.802286720000000,  0.197713280000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.810110640000000,  0.643173540000000,  0.203966650000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.837904120000000,  0.437357060000000,  0.822217660000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.856826460000000,  0.310110640000000,  0.453966650000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.923390180000000,  0.026600690000000,  0.625728040000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.937357060000000,  0.662095880000000,  0.572217660000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.973399310000000,  0.076609820000000,  0.874271960000000 ]    mass: 15.999400    reduced_to: 44supercell:  lattice:  - [     6.914236490000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.914236490000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.593543020000000 ] # c  points:  - symbol: Sm # 1    coordinates: [  0.123252070000000,  0.650443740000000,  0.135048480000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 2    coordinates: [  0.150443740000000,  0.376747930000000,  0.885048480000000 ]    mass: 150.360000    reduced_to: 2  - symbol: Sm # 3    coordinates: [  0.349556260000000,  0.876747930000000,  0.364951520000000 ]    mass: 150.360000    reduced_to: 3  - symbol: Sm # 4    coordinates: [  0.376747930000000,  0.150443740000000,  0.114951520000000 ]    mass: 150.360000    reduced_to: 4  - symbol: Sm # 5    coordinates: [  0.623252070000000,  0.849556260000000,  0.614951520000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 6    coordinates: [  0.650443740000000,  0.123252070000000,  0.864951520000000 ]    mass: 150.360000    reduced_to: 6  - symbol: Sm # 7    coordinates: [  0.849556260000000,  0.623252070000000,  0.385048480000000 ]    mass: 150.360000    reduced_to: 7  - symbol: Sm # 8    coordinates: [  0.876747930000000,  0.349556260000000,  0.635048480000000 ]    mass: 150.360000    reduced_to: 8  - symbol: Ge # 9    coordinates: [  0.098226380000000,  0.844878550000000,  0.621192270000000 ]    mass: 72.640000    reduced_to: 9  - symbol: Ge # 10    coordinates: [  0.155121450000000,  0.901773620000000,  0.878807730000000 ]    mass: 72.640000    reduced_to: 10  - symbol: Ge # 11    coordinates: [  0.344878550000000,  0.401773620000000,  0.371192270000000 ]    mass: 72.640000    reduced_to: 11  - symbol: Ge # 12    coordinates: [  0.401773620000000,  0.344878550000000,  0.628807730000000 ]    mass: 72.640000    reduced_to: 12  - symbol: Ge # 13    coordinates: [  0.598226380000000,  0.655121450000000,  0.128807730000000 ]    mass: 72.640000    reduced_to: 13  - symbol: Ge # 14    coordinates: [  0.655121450000000,  0.598226380000000,  0.871192270000000 ]    mass: 72.640000    reduced_to: 14  - symbol: Ge # 15    coordinates: [  0.844878550000000,  0.098226380000000,  0.378807730000000 ]    mass: 72.640000    reduced_to: 15  - symbol: Ge # 16    coordinates: [  0.901773620000000,  0.155121450000000,  0.121192270000000 ]    mass: 72.640000    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.026600690000000,  0.923390180000000,  0.374271960000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.062642940000000,  0.337904120000000,  0.072217660000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.076609820000000,  0.973399310000000,  0.125728040000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.143173540000000,  0.689889360000000,  0.953966650000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.162095880000000,  0.562642940000000,  0.322217660000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.189889360000000,  0.356826460000000,  0.703966650000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.197713280000000,  0.802286720000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.302286720000000,  0.302286720000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.310110640000000,  0.856826460000000,  0.546033350000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.337904120000000,  0.062642940000000,  0.927782340000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.356826460000000,  0.189889360000000,  0.296033350000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.423390180000000,  0.473399310000000,  0.124271960000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.437357060000000,  0.837904120000000,  0.177782340000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.473399310000000,  0.423390180000000,  0.875728040000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.526600690000000,  0.576609820000000,  0.375728040000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.562642940000000,  0.162095880000000,  0.677782340000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.576609820000000,  0.526600690000000,  0.624271960000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.643173540000000,  0.810110640000000,  0.796033350000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.662095880000000,  0.937357060000000,  0.427782340000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.689889360000000,  0.143173540000000,  0.046033350000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.697713280000000,  0.697713280000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.802286720000000,  0.197713280000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.810110640000000,  0.643173540000000,  0.203966650000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.837904120000000,  0.437357060000000,  0.822217660000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.856826460000000,  0.310110640000000,  0.453966650000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.923390180000000,  0.026600690000000,  0.625728040000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.937357060000000,  0.662095880000000,  0.572217660000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.973399310000000,  0.076609820000000,  0.874271960000000 ]    mass: 15.999400    reduced_to: 44displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1193842000000000,  0.0066944400000000,  0.0110508600000000 ]  - [  -0.0050844400000000, -0.0014974300000000, -0.0008445500000000 ]  - [  -0.0008822000000000,  0.0041484800000000,  0.0139458800000000 ]  - [  -0.0045172400000000, -0.0035239200000000, -0.0029933100000000 ]  - [   0.0006581700000000,  0.0000825800000000,  0.0001520200000000 ]  - [   0.0014309700000000, -0.0009566600000000, -0.0000568600000000 ]  - [   0.0009174400000000,  0.0015247300000000, -0.0187800600000000 ]  - 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