# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e164c059-8140-4e20-b1c3-df328aecbb23/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 La2PbSe4 / I-42d (122) / materials id 33406](https://mdr.nims.go.jp/datasets/f60f5420-a00c-40cd-9e29-f3dbd071cee0)

## 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: "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:  - [    -4.508668945000000,     4.508668945000000,     4.491608360000000 ] # a  - [     4.508668945000000,    -4.508668945000000,     4.491608360000000 ] # b  - [     4.508668945000000,     4.508668945000000,    -4.491608360000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.875000000000000,  0.258484420000000,  0.883484420000000 ]    mass: 138.905470  - symbol: La # 2    coordinates: [  0.375000000000000,  0.991515580000000,  0.116515580000000 ]    mass: 138.905470  - symbol: La # 3    coordinates: [  0.008484420000000,  0.125000000000000,  0.383484420000000 ]    mass: 138.905470  - symbol: La # 4    coordinates: [  0.741515580000000,  0.625000000000000,  0.616515580000000 ]    mass: 138.905470  - symbol: Pb # 5    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 207.200000  - symbol: Pb # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 207.200000  - symbol: Se # 7    coordinates: [  0.774996380000000,  0.369569870000000,  0.252154850000000 ]    mass: 78.960000  - symbol: Se # 8    coordinates: [  0.119569870000000,  0.024996380000000,  0.752154850000000 ]    mass: 78.960000  - symbol: Se # 9    coordinates: [  0.630430130000000,  0.882584980000000,  0.405426510000000 ]    mass: 78.960000  - symbol: Se # 10    coordinates: [  0.975003620000000,  0.727158470000000,  0.094573490000000 ]    mass: 78.960000  - symbol: Se # 11    coordinates: [  0.117415020000000,  0.522841530000000,  0.747845150000000 ]    mass: 78.960000  - symbol: Se # 12    coordinates: [  0.477158470000000,  0.225003620000000,  0.594573490000000 ]    mass: 78.960000  - symbol: Se # 13    coordinates: [  0.632584980000000,  0.880430130000000,  0.905426510000000 ]    mass: 78.960000  - symbol: Se # 14    coordinates: [  0.272841530000000,  0.367415020000000,  0.247845150000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.110897474642597,     0.111318699210899 ] # a*  - [     0.110897474642597,     0.000000000000000,     0.111318699210899 ] # b*  - [     0.110897474642597,     0.110897474642597,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     9.017337890000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.017337890000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.983216720000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.633484420000000,  0.250000000000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.366515580000000,  0.750000000000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 3    coordinates: [  0.750000000000000,  0.633484420000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.250000000000000,  0.366515580000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 4  - symbol: La # 5    coordinates: [  0.133484420000000,  0.750000000000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 6    coordinates: [  0.866515580000000,  0.250000000000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 7    coordinates: [  0.250000000000000,  0.133484420000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 8    coordinates: [  0.750000000000000,  0.866515580000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 4  - symbol: Pb # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 207.200000    reduced_to: 9  - symbol: Pb # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 10  - symbol: Pb # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 207.200000    reduced_to: 9  - symbol: Pb # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 10  - symbol: Se # 13    coordinates: [  0.923364170000000,  0.328790680000000,  0.446205700000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 14    coordinates: [  0.328790680000000,  0.423364170000000,  0.696205700000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 15    coordinates: [  0.328790680000000,  0.076635830000000,  0.553794300000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 16    coordinates: [  0.423364170000000,  0.671209320000000,  0.303794300000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 17    coordinates: [  0.576635830000000,  0.171209320000000,  0.946205700000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.671209320000000,  0.923364170000000,  0.553794300000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 19    coordinates: [  0.576635830000000,  0.328790680000000,  0.303794300000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.171209320000000,  0.076635830000000,  0.196205700000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 21    coordinates: [  0.423364170000000,  0.828790680000000,  0.946205700000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 22    coordinates: [  0.828790680000000,  0.923364170000000,  0.196205700000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 23    coordinates: [  0.828790680000000,  0.576635830000000,  0.053794300000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 24    coordinates: [  0.923364170000000,  0.171209320000000,  0.803794300000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 25    coordinates: [  0.076635830000000,  0.671209320000000,  0.446205700000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 26    coordinates: [  0.171209320000000,  0.423364170000000,  0.053794300000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 27    coordinates: [  0.076635830000000,  0.828790680000000,  0.803794300000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 28    coordinates: [  0.671209320000000,  0.576635830000000,  0.696205700000000 ]    mass: 78.960000    reduced_to: 20supercell:  lattice:  - [     9.017337890000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.017337890000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.966433439999999 ] # c  points:  - symbol: La # 1    coordinates: [  0.633484420000000,  0.250000000000000,  0.312500000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.633484420000000,  0.250000000000000,  0.812500000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 3    coordinates: [  0.366515580000000,  0.750000000000000,  0.312500000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.366515580000000,  0.750000000000000,  0.812500000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 5    coordinates: [  0.750000000000000,  0.633484420000000,  0.187500000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.750000000000000,  0.633484420000000,  0.687500000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 7    coordinates: [  0.250000000000000,  0.366515580000000,  0.187500000000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 8    coordinates: [  0.250000000000000,  0.366515580000000,  0.687500000000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 9    coordinates: [  0.133484420000000,  0.750000000000000,  0.062500000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 10    coordinates: [  0.133484420000000,  0.750000000000000,  0.562500000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 11    coordinates: [  0.866515580000000,  0.250000000000000,  0.062500000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 12    coordinates: [  0.866515580000000,  0.250000000000000,  0.562500000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 13    coordinates: [  0.250000000000000,  0.133484420000000,  0.437500000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 14    coordinates: [  0.250000000000000,  0.133484420000000,  0.937500000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 15    coordinates: [  0.750000000000000,  0.866515580000000,  0.437500000000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 16    coordinates: [  0.750000000000000,  0.866515580000000,  0.937500000000000 ]    mass: 138.905470    reduced_to: 7  - symbol: Pb # 17    coordinates: [  0.500000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 19  - symbol: Pb # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 19  - symbol: Pb # 21    coordinates: [  0.000000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.875000000000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 207.200000    reduced_to: 19  - symbol: Pb # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 207.200000    reduced_to: 19  - symbol: Se # 25    coordinates: [  0.923364170000000,  0.328790680000000,  0.223102850000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.923364170000000,  0.328790680000000,  0.723102850000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 27    coordinates: [  0.328790680000000,  0.423364170000000,  0.348102850000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 28    coordinates: [  0.328790680000000,  0.423364170000000,  0.848102850000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 29    coordinates: [  0.328790680000000,  0.076635830000000,  0.276897150000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.328790680000000,  0.076635830000000,  0.776897150000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 31    coordinates: [  0.423364170000000,  0.671209320000000,  0.151897150000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 32    coordinates: [  0.423364170000000,  0.671209320000000,  0.651897150000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 33    coordinates: [  0.576635830000000,  0.171209320000000,  0.473102850000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 34    coordinates: [  0.576635830000000,  0.171209320000000,  0.973102850000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 35    coordinates: [  0.671209320000000,  0.923364170000000,  0.276897150000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 36    coordinates: [  0.671209320000000,  0.923364170000000,  0.776897150000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 37    coordinates: [  0.576635830000000,  0.328790680000000,  0.151897150000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 38    coordinates: [  0.576635830000000,  0.328790680000000,  0.651897150000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 39    coordinates: [  0.171209320000000,  0.076635830000000,  0.098102850000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 40    coordinates: [  0.171209320000000,  0.076635830000000,  0.598102850000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 41    coordinates: [  0.423364170000000,  0.828790680000000,  0.473102850000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 42    coordinates: [  0.423364170000000,  0.828790680000000,  0.973102850000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 43    coordinates: [  0.828790680000000,  0.923364170000000,  0.098102850000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 44    coordinates: [  0.828790680000000,  0.923364170000000,  0.598102850000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 45    coordinates: [  0.828790680000000,  0.576635830000000,  0.026897150000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 46    coordinates: [  0.828790680000000,  0.576635830000000,  0.526897150000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 47    coordinates: [  0.923364170000000,  0.171209320000000,  0.401897150000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 48    coordinates: [  0.923364170000000,  0.171209320000000,  0.901897150000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 49    coordinates: [  0.076635830000000,  0.671209320000000,  0.223102850000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 50    coordinates: [  0.076635830000000,  0.671209320000000,  0.723102850000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 51    coordinates: [  0.171209320000000,  0.423364170000000,  0.026897150000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 52    coordinates: [  0.171209320000000,  0.423364170000000,  0.526897150000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 53    coordinates: [  0.076635830000000,  0.828790680000000,  0.401897150000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 54    coordinates: [  0.076635830000000,  0.828790680000000,  0.901897150000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 55    coordinates: [  0.671209320000000,  0.576635830000000,  0.348102850000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 56    coordinates: [  0.671209320000000,  0.576635830000000,  0.848102850000000 ]    mass: 78.960000    reduced_to: 39displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0473293700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000139900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0018721600000000,  0.0000000000000000,  0.0000000000000000 ]  - 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[  -0.0015123600000000, -0.0001412900000000,  0.0000563000000000 ]  - [  -0.0000133800000000,  0.0000097900000000,  0.0000028500000000 ]  - [  -0.0004492400000000, -0.0000641700000000,  0.0000063300000000 ]  - [  -0.0009359800000000, -0.0001761500000000,  0.0004833500000000 ]  - [  -0.0015123600000000,  0.0001412900000000, -0.0000563000000000 ]  - [  -0.0000133800000000, -0.0000097900000000, -0.0000028500000000 ]  - [   0.0015694000000000,  0.0032810400000000,  0.0007366100000000 ]  - [   0.0000894600000000,  0.0001088800000000,  0.0000881700000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0473125700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000195300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0018928500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000344200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0013079100000000, -0.0023908400000000,  0.0014759300000000 ]  - 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