# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ac94c31f-a5b5-4c2e-b253-13710007bf9d/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 Sr(SmSe2)2 / I-42d (122) / materials id 38152](https://mdr.nims.go.jp/datasets/60c9f2e0-2582-4deb-97ca-8d34bb7739b3)

## 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: "I-42d"  number: 122  Hall_symbol: "I -4 2bw"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    -4.424617215000000,     4.424617215000000,     4.414017330000000 ] # a  - [     4.424617215000000,    -4.424617215000000,     4.414017330000000 ] # b  - [     4.424617215000000,     4.424617215000000,    -4.414017330000000 ] # c  points:  - symbol: Se # 1    coordinates: [  0.615431560000000,  0.863950130000000,  0.094176750000000 ]    mass: 78.960000  - symbol: Se # 2    coordinates: [  0.613950130000000,  0.865431560000000,  0.594176750000000 ]    mass: 78.960000  - symbol: Se # 3    coordinates: [  0.478745190000000,  0.384568440000000,  0.248518570000000 ]    mass: 78.960000  - symbol: Se # 4    coordinates: [  0.271254810000000,  0.019773380000000,  0.405823250000000 ]    mass: 78.960000  - symbol: Se # 5    coordinates: [  0.136049870000000,  0.230226620000000,  0.751481430000000 ]    mass: 78.960000  - symbol: Se # 6    coordinates: [  0.769773380000000,  0.521254810000000,  0.905823250000000 ]    mass: 78.960000  - symbol: Se # 7    coordinates: [  0.980226620000000,  0.386049870000000,  0.251481430000000 ]    mass: 78.960000  - symbol: Se # 8    coordinates: [  0.134568440000000,  0.728745190000000,  0.748518570000000 ]    mass: 78.960000  - symbol: Sm # 9    coordinates: [  0.501612970000000,  0.125000000000000,  0.876612970000000 ]    mass: 150.360000  - symbol: Sm # 10    coordinates: [  0.375000000000000,  0.498387030000000,  0.623387030000000 ]    mass: 150.360000  - symbol: Sm # 11    coordinates: [  0.248387030000000,  0.625000000000000,  0.123387030000000 ]    mass: 150.360000  - symbol: Sm # 12    coordinates: [  0.875000000000000,  0.751612970000000,  0.376612970000000 ]    mass: 150.360000  - symbol: Sr # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000  - symbol: Sr # 14    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 87.620000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.113004125713957,     0.113275495454387 ] # a*  - [     0.113004125713957,     0.000000000000000,     0.113275495454387 ] # b*  - [     0.113004125713957,     0.113004125713957,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.849234429999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.849234429999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.828034660000000 ] # c  points:  - symbol: Se # 1    coordinates: [  0.171347660000000,  0.922829090000000,  0.692602470000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 2    coordinates: [  0.922829090000000,  0.671347660000000,  0.942602470000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Se # 3    coordinates: [  0.077170910000000,  0.171347660000000,  0.307397530000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 4    coordinates: [  0.577170910000000,  0.828652340000000,  0.442602470000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 5    coordinates: [  0.922829090000000,  0.828652340000000,  0.307397530000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 6    coordinates: [  0.828652340000000,  0.077170910000000,  0.692602470000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 7    coordinates: [  0.328652340000000,  0.922829090000000,  0.057397530000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 8    coordinates: [  0.171347660000000,  0.577170910000000,  0.557397530000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Se # 9    coordinates: [  0.671347660000000,  0.422829090000000,  0.192602470000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 10    coordinates: [  0.422829090000000,  0.171347660000000,  0.442602470000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Se # 11    coordinates: [  0.577170910000000,  0.671347660000000,  0.807397530000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 12    coordinates: [  0.077170910000000,  0.328652340000000,  0.942602470000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 13    coordinates: [  0.422829090000000,  0.328652340000000,  0.807397530000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 14    coordinates: [  0.328652340000000,  0.577170910000000,  0.192602470000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 15    coordinates: [  0.828652340000000,  0.422829090000000,  0.557397530000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 16    coordinates: [  0.671347660000000,  0.077170910000000,  0.057397530000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Sm # 17    coordinates: [  0.750000000000000,  0.126612970000000,  0.375000000000000 ]    mass: 150.360000    reduced_to: 17  - symbol: Sm # 18    coordinates: [  0.873387030000000,  0.750000000000000,  0.625000000000000 ]    mass: 150.360000    reduced_to: 18  - symbol: Sm # 19    coordinates: [  0.250000000000000,  0.873387030000000,  0.375000000000000 ]    mass: 150.360000    reduced_to: 19  - symbol: Sm # 20    coordinates: [  0.626612970000000,  0.750000000000000,  0.125000000000000 ]    mass: 150.360000    reduced_to: 20  - symbol: Sm # 21    coordinates: [  0.250000000000000,  0.626612970000000,  0.875000000000000 ]    mass: 150.360000    reduced_to: 17  - symbol: Sm # 22    coordinates: [  0.373387030000000,  0.250000000000000,  0.125000000000000 ]    mass: 150.360000    reduced_to: 18  - symbol: Sm # 23    coordinates: [  0.750000000000000,  0.373387030000000,  0.875000000000000 ]    mass: 150.360000    reduced_to: 19  - symbol: Sm # 24    coordinates: [  0.126612970000000,  0.250000000000000,  0.625000000000000 ]    mass: 150.360000    reduced_to: 20  - symbol: Sr # 25    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 25  - symbol: Sr # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 26  - symbol: Sr # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 25  - symbol: Sr # 28    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 26supercell:  lattice:  - [     8.849234429999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.849234429999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.656069320000000 ] # c  points:  - symbol: Se # 1    coordinates: [  0.171347660000000,  0.922829090000000,  0.346301235000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 2    coordinates: [  0.171347660000000,  0.922829090000000,  0.846301235000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 3    coordinates: [  0.922829090000000,  0.671347660000000,  0.471301235000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 4    coordinates: [  0.922829090000000,  0.671347660000000,  0.971301235000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 5    coordinates: [  0.077170910000000,  0.171347660000000,  0.153698765000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 6    coordinates: [  0.077170910000000,  0.171347660000000,  0.653698765000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 7    coordinates: [  0.577170910000000,  0.828652340000000,  0.221301235000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 8    coordinates: [  0.577170910000000,  0.828652340000000,  0.721301235000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 9    coordinates: [  0.922829090000000,  0.828652340000000,  0.153698765000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 10    coordinates: [  0.922829090000000,  0.828652340000000,  0.653698765000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 11    coordinates: [  0.828652340000000,  0.077170910000000,  0.346301235000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 12    coordinates: [  0.828652340000000,  0.077170910000000,  0.846301235000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 13    coordinates: [  0.328652340000000,  0.922829090000000,  0.028698765000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 14    coordinates: [  0.328652340000000,  0.922829090000000,  0.528698765000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 15    coordinates: [  0.171347660000000,  0.577170910000000,  0.278698765000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 16    coordinates: [  0.171347660000000,  0.577170910000000,  0.778698765000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 17    coordinates: [  0.671347660000000,  0.422829090000000,  0.096301235000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 18    coordinates: [  0.671347660000000,  0.422829090000000,  0.596301235000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 19    coordinates: [  0.422829090000000,  0.171347660000000,  0.221301235000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 20    coordinates: [  0.422829090000000,  0.171347660000000,  0.721301235000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 21    coordinates: [  0.577170910000000,  0.671347660000000,  0.403698765000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 22    coordinates: [  0.577170910000000,  0.671347660000000,  0.903698765000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 23    coordinates: [  0.077170910000000,  0.328652340000000,  0.471301235000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 24    coordinates: [  0.077170910000000,  0.328652340000000,  0.971301235000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 25    coordinates: [  0.422829090000000,  0.328652340000000,  0.403698765000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 26    coordinates: [  0.422829090000000,  0.328652340000000,  0.903698765000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 27    coordinates: [  0.328652340000000,  0.577170910000000,  0.096301235000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 28    coordinates: [  0.328652340000000,  0.577170910000000,  0.596301235000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 29    coordinates: [  0.828652340000000,  0.422829090000000,  0.278698765000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 30    coordinates: [  0.828652340000000,  0.422829090000000,  0.778698765000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 31    coordinates: [  0.671347660000000,  0.077170910000000,  0.028698765000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 32    coordinates: [  0.671347660000000,  0.077170910000000,  0.528698765000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Sm # 33    coordinates: [  0.750000000000000,  0.126612970000000,  0.187500000000000 ]    mass: 150.360000    reduced_to: 33  - symbol: Sm # 34    coordinates: [  0.750000000000000,  0.126612970000000,  0.687500000000000 ]    mass: 150.360000    reduced_to: 33  - symbol: Sm # 35    coordinates: [  0.873387030000000,  0.750000000000000,  0.312500000000000 ]    mass: 150.360000    reduced_to: 35  - symbol: Sm # 36    coordinates: [  0.873387030000000,  0.750000000000000,  0.812500000000000 ]    mass: 150.360000    reduced_to: 35  - symbol: Sm # 37    coordinates: [  0.250000000000000,  0.873387030000000,  0.187500000000000 ]    mass: 150.360000    reduced_to: 37  - symbol: Sm # 38    coordinates: [  0.250000000000000,  0.873387030000000,  0.687500000000000 ]    mass: 150.360000    reduced_to: 37  - symbol: Sm # 39    coordinates: [  0.626612970000000,  0.750000000000000,  0.062500000000000 ]    mass: 150.360000    reduced_to: 39  - symbol: Sm # 40    coordinates: [  0.626612970000000,  0.750000000000000,  0.562500000000000 ]    mass: 150.360000    reduced_to: 39  - symbol: Sm # 41    coordinates: [  0.250000000000000,  0.626612970000000,  0.437500000000000 ]    mass: 150.360000    reduced_to: 33  - symbol: Sm # 42    coordinates: [  0.250000000000000,  0.626612970000000,  0.937500000000000 ]    mass: 150.360000    reduced_to: 33  - symbol: Sm # 43    coordinates: [  0.373387030000000,  0.250000000000000,  0.062500000000000 ]    mass: 150.360000    reduced_to: 35  - symbol: Sm # 44    coordinates: [  0.373387030000000,  0.250000000000000,  0.562500000000000 ]    mass: 150.360000    reduced_to: 35  - symbol: Sm # 45    coordinates: [  0.750000000000000,  0.373387030000000,  0.437500000000000 ]    mass: 150.360000    reduced_to: 37  - symbol: Sm # 46    coordinates: [  0.750000000000000,  0.373387030000000,  0.937500000000000 ]    mass: 150.360000    reduced_to: 37  - symbol: Sm # 47    coordinates: [  0.126612970000000,  0.250000000000000,  0.312500000000000 ]    mass: 150.360000    reduced_to: 39  - symbol: Sm # 48    coordinates: [  0.126612970000000,  0.250000000000000,  0.812500000000000 ]    mass: 150.360000    reduced_to: 39  - symbol: Sr # 49    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 49  - symbol: Sr # 50    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 49  - symbol: Sr # 51    coordinates: [  0.500000000000000,  0.000000000000000,  0.375000000000000 ]    mass: 87.620000    reduced_to: 51  - symbol: Sr # 52    coordinates: [  0.500000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 87.620000    reduced_to: 51  - symbol: Sr # 53    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 49  - symbol: Sr # 54    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 49  - symbol: Sr # 55    coordinates: [  0.000000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 87.620000    reduced_to: 51  - symbol: Sr # 56    coordinates: [  0.000000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 87.620000    reduced_to: 51born_effective_charge:- # 1 (Se)  - [ -2.308369460000000, -0.181703980000000,  0.145158560000000 ]  - [ -0.060667380000000, -3.136196670000000,  0.235983610000000 ]  - [  0.046368800000000,  0.362412310000000, -2.693977550000000 ]- # 2 (Se)  - [ -3.136196670000000, -0.060667380000000,  0.235983610000000 ]  - [ -0.181703980000000, -2.308369460000000,  0.145158560000000 ]  - [  0.362412310000000,  0.046368800000000, -2.693977550000000 ]- # 3 (Se)  - [ -3.136196670000000,  0.060667380000000,  0.235983610000000 ]  - [  0.181703980000000, -2.308369460000000, -0.145158560000000 ]  - [  0.362412310000000, -0.046368800000000, -2.693977550000000 ]- # 4 (Se)  - [ -3.136196670000000, -0.060667380000000, -0.235983610000000 ]  - [ -0.181703980000000, -2.308369460000000, -0.145158560000000 ]  - [ -0.362412310000000, -0.046368800000000, -2.693977550000000 ]- # 5 (Se)  - [ -3.136196670000000,  0.060667380000000, -0.235983610000000 ]  - [  0.181703980000000, -2.308369460000000,  0.145158560000000 ]  - [ -0.362412310000000,  0.046368800000000, -2.693977550000000 ]- # 6 (Se)  - [ -2.308369460000000, -0.181703980000000, -0.145158560000000 ]  - [ -0.060667380000000, -3.136196670000000, -0.235983610000000 ]  - [ -0.046368800000000, -0.362412310000000, -2.693977550000000 ]- # 7 (Se)  - [ -2.308369460000000,  0.181703980000000,  0.145158560000000 ]  - [  0.060667380000000, -3.136196670000000, -0.235983610000000 ]  - [  0.046368800000000, -0.362412310000000, -2.693977550000000 ]- # 8 (Se)  - [ -2.308369460000000,  0.181703980000000, -0.145158560000000 ]  - [  0.060667380000000, -3.136196670000000,  0.235983610000000 ]  - [ -0.046368800000000,  0.362412310000000, -2.693977550000000 ]- # 9 (Sm)  - [  4.362522430000000,  0.000000000000000,  0.525341210000000 ]  - [ -0.000000000000000,  4.059272610000000, -0.000000000000000 ]  - [  0.382210910000000,  0.000000000000000,  3.897932650000000 ]- # 10 (Sm)  - [  4.059272610000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  4.362522430000000, -0.525341210000000 ]  - [  0.000000000000000, -0.382210910000000,  3.897932650000000 ]- # 11 (Sm)  - [  4.362522430000000,  0.000000000000000, -0.525341210000000 ]  - [ -0.000000000000000,  4.059272610000000,  0.000000000000000 ]  - [ -0.382210910000000, -0.000000000000000,  3.897932650000000 ]- # 12 (Sm)  - [  4.059272610000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  4.362522430000000,  0.525341210000000 ]  - [ -0.000000000000000,  0.382210910000000,  3.897932650000000 ]- # 13 (Sr)  - [  2.467337200000000,  0.117460640000000, -0.000000000000000 ]  - [ -0.117460640000000,  2.467337200000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  2.980044900000000 ]- # 14 (Sr)  - [  2.467337200000000, -0.117460640000000,  0.000000000000000 ]  - [  0.117460640000000,  2.467337200000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.980044900000000 ]dielectric_constant:  - [ 10.136428920000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 10.136428920000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  9.376339880000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0554103400000000,  0.0013629900000000,  0.0022981200000000 ]  - [  -0.0001808200000000,  0.0001351100000000,  0.0000525900000000 ]  - [   0.0021065100000000,  0.0021666400000000, -0.0024661700000000 ]  - [  -0.0000125700000000,  0.0001548600000000,  0.0001905300000000 ]  - [  -0.0001874600000000,  0.0000407700000000,  0.0006724200000000 ]  - [  -0.0001622700000000, -0.0000735000000000, -0.0002629600000000 ]  - [   0.0020117700000000, -0.0007846400000000, -0.0008079900000000 ]  - [   0.0001812500000000, -0.0000575200000000,  0.0000277700000000 ]  - [   0.0012583900000000, -0.0000432500000000,  0.0020112700000000 ]  - [  -0.0000268700000000,  0.0000742600000000, -0.0003011700000000 ]  - [   0.0131529900000000, -0.0063047700000000,  0.0003063900000000 ]  - [   0.0000237700000000, -0.0000141500000000, -0.0000293100000000 ]  - [   0.0007091100000000,  0.0005715400000000, -0.0013416200000000 ]  - [   0.0008385500000000,  0.0001720400000000,  0.0038864200000000 ]  - [  -0.0022356400000000, -0.0012257400000000,  0.0005239200000000 ]  - [  -0.0000858700000000, -0.0000344800000000, -0.0000250400000000 ]  - [   0.0003909500000000,  0.0001803000000000, -0.0001587500000000 ]  - [   0.0003910500000000,  0.0003239700000000, -0.0003253500000000 ]  - [   0.0022274600000000,  0.0021745500000000, -0.0023487400000000 ]  - [   0.0000827700000000,  0.0001548400000000,  0.0000346200000000 ]  - [   0.0018170500000000, -0.0008753500000000, -0.0002414000000000 ]  - [   0.0000242300000000, -0.0000784400000000, -0.0000626800000000 ]  - [  -0.0004477900000000, -0.0007929100000000, -0.0003221300000000 ]  - [  -0.0000708900000000, -0.0000579100000000,  0.0000165400000000 ]  - [   0.0006697300000000,  0.0008729500000000,  0.0004191100000000 ]  - [   0.0001008100000000,  0.0000776000000000, -0.0000883700000000 ]  - [  -0.0001010300000000, -0.0001691400000000, -0.0001762800000000 ]  - [  -0.0001009300000000,  0.0000433600000000,  0.0000287300000000 ]  - [  -0.0006168200000000,  0.0013633600000000,  0.0003119500000000 ]  - [   0.0000205500000000,  0.0000276000000000, -0.0000687700000000 ]  - [   0.0004295900000000, -0.0000799700000000,  0.0002700700000000 ]  - 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