# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4b10414c-54c9-44f7-a9b7-e52a7e6262fd/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 Sm2PbSe4 / I-42d (122) / materials id 674804](https://mdr.nims.go.jp/datasets/a72204c4-fc32-46e5-9ec8-1375d63f0575)

## 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:  - [    -4.420695090000000,     4.420695090000000,     4.407362995000000 ] # a  - [     4.420695090000000,    -4.420695090000000,     4.407362995000000 ] # b  - [     4.420695090000000,     4.420695090000000,    -4.407362995000000 ] # c  points:  - symbol: Sm # 1    coordinates: [  0.506665260000000,  0.125000000000000,  0.881665260000000 ]    mass: 150.360000  - symbol: Sm # 2    coordinates: [  0.875000000000000,  0.756665260000000,  0.381665260000000 ]    mass: 150.360000  - symbol: Sm # 3    coordinates: [  0.243334740000000,  0.625000000000000,  0.118334740000000 ]    mass: 150.360000  - symbol: Sm # 4    coordinates: [  0.375000000000000,  0.493334740000000,  0.618334740000000 ]    mass: 150.360000  - symbol: Pb # 5    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 207.200000  - symbol: Pb # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000  - symbol: Se # 7    coordinates: [  0.980433450000000,  0.386623560000000,  0.252594850000000 ]    mass: 78.960000  - symbol: Se # 8    coordinates: [  0.613376440000000,  0.865971290000000,  0.593809890000000 ]    mass: 78.960000  - symbol: Se # 9    coordinates: [  0.272161400000000,  0.019566550000000,  0.406190110000000 ]    mass: 78.960000  - symbol: Se # 10    coordinates: [  0.136623560000000,  0.230433450000000,  0.752594850000000 ]    mass: 78.960000  - symbol: Se # 11    coordinates: [  0.615971290000000,  0.863376440000000,  0.093809890000000 ]    mass: 78.960000  - symbol: Se # 12    coordinates: [  0.769566550000000,  0.522161400000000,  0.906190110000000 ]    mass: 78.960000  - symbol: Se # 13    coordinates: [  0.134028710000000,  0.727838600000000,  0.747405150000000 ]    mass: 78.960000  - symbol: Se # 14    coordinates: [  0.477838600000000,  0.384028710000000,  0.247405150000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.113104385129624,     0.113446521325163 ] # a*  - [     0.113104385129624,     0.000000000000000,     0.113446521325163 ] # b*  - [     0.113104385129624,     0.113104385129624,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.841390179999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.841390179999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.814725989999999 ] # c  points:  - symbol: Sm # 1    coordinates: [  0.250000000000000,  0.631665260000000,  0.875000000000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 2    coordinates: [  0.131665260000000,  0.250000000000000,  0.625000000000000 ]    mass: 150.360000    reduced_to: 2  - symbol: Sm # 3    coordinates: [  0.750000000000000,  0.368334740000000,  0.875000000000000 ]    mass: 150.360000    reduced_to: 3  - symbol: Sm # 4    coordinates: [  0.868334740000000,  0.750000000000000,  0.625000000000000 ]    mass: 150.360000    reduced_to: 4  - symbol: Sm # 5    coordinates: [  0.750000000000000,  0.131665260000000,  0.375000000000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 6    coordinates: [  0.631665260000000,  0.750000000000000,  0.125000000000000 ]    mass: 150.360000    reduced_to: 2  - symbol: Sm # 7    coordinates: [  0.250000000000000,  0.868334740000000,  0.375000000000000 ]    mass: 150.360000    reduced_to: 3  - symbol: Sm # 8    coordinates: [  0.368334740000000,  0.250000000000000,  0.125000000000000 ]    mass: 150.360000    reduced_to: 4  - symbol: Pb # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 207.200000    reduced_to: 9  - symbol: Pb # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 10  - symbol: Pb # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 207.200000    reduced_to: 9  - symbol: Pb # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 10  - symbol: Se # 13    coordinates: [  0.829392480000000,  0.423202370000000,  0.557231080000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 14    coordinates: [  0.923202370000000,  0.670607520000000,  0.942768920000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 15    coordinates: [  0.576797630000000,  0.829392480000000,  0.442768920000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 16    coordinates: [  0.423202370000000,  0.329392480000000,  0.807231080000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 17    coordinates: [  0.670607520000000,  0.423202370000000,  0.192768920000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.829392480000000,  0.076797630000000,  0.692768920000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 19    coordinates: [  0.170607520000000,  0.576797630000000,  0.557231080000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.576797630000000,  0.670607520000000,  0.807231080000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 21    coordinates: [  0.329392480000000,  0.923202370000000,  0.057231080000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 22    coordinates: [  0.423202370000000,  0.170607520000000,  0.442768920000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 23    coordinates: [  0.076797630000000,  0.329392480000000,  0.942768920000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 24    coordinates: [  0.923202370000000,  0.829392480000000,  0.307231080000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 25    coordinates: [  0.170607520000000,  0.923202370000000,  0.692768920000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 26    coordinates: [  0.329392480000000,  0.576797630000000,  0.192768920000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 27    coordinates: [  0.670607520000000,  0.076797630000000,  0.057231080000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 28    coordinates: [  0.076797630000000,  0.170607520000000,  0.307231080000000 ]    mass: 78.960000    reduced_to: 20supercell:  lattice:  - [     8.841390179999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.841390179999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.629451979999999 ] # c  points:  - symbol: Sm # 1    coordinates: [  0.250000000000000,  0.631665260000000,  0.437500000000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 2    coordinates: [  0.250000000000000,  0.631665260000000,  0.937500000000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 3    coordinates: [  0.131665260000000,  0.250000000000000,  0.312500000000000 ]    mass: 150.360000    reduced_to: 3  - symbol: Sm # 4    coordinates: [  0.131665260000000,  0.250000000000000,  0.812500000000000 ]    mass: 150.360000    reduced_to: 3  - symbol: Sm # 5    coordinates: [  0.750000000000000,  0.368334740000000,  0.437500000000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 6    coordinates: [  0.750000000000000,  0.368334740000000,  0.937500000000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 7    coordinates: [  0.868334740000000,  0.750000000000000,  0.312500000000000 ]    mass: 150.360000    reduced_to: 7  - symbol: Sm # 8    coordinates: [  0.868334740000000,  0.750000000000000,  0.812500000000000 ]    mass: 150.360000    reduced_to: 7  - symbol: Sm # 9    coordinates: [  0.750000000000000,  0.131665260000000,  0.187500000000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 10    coordinates: [  0.750000000000000,  0.131665260000000,  0.687500000000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 11    coordinates: [  0.631665260000000,  0.750000000000000,  0.062500000000000 ]    mass: 150.360000    reduced_to: 3  - symbol: Sm # 12    coordinates: [  0.631665260000000,  0.750000000000000,  0.562500000000000 ]    mass: 150.360000    reduced_to: 3  - symbol: Sm # 13    coordinates: [  0.250000000000000,  0.868334740000000,  0.187500000000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 14    coordinates: [  0.250000000000000,  0.868334740000000,  0.687500000000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 15    coordinates: [  0.368334740000000,  0.250000000000000,  0.062500000000000 ]    mass: 150.360000    reduced_to: 7  - symbol: Sm # 16    coordinates: [  0.368334740000000,  0.250000000000000,  0.562500000000000 ]    mass: 150.360000    reduced_to: 7  - symbol: Pb # 17    coordinates: [  0.000000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 18    coordinates: [  0.000000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 207.200000    reduced_to: 19  - symbol: Pb # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 207.200000    reduced_to: 19  - symbol: Pb # 21    coordinates: [  0.500000000000000,  0.000000000000000,  0.375000000000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 19  - symbol: Pb # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 19  - symbol: Se # 25    coordinates: [  0.829392480000000,  0.423202370000000,  0.278615540000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.829392480000000,  0.423202370000000,  0.778615540000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 27    coordinates: [  0.923202370000000,  0.670607520000000,  0.471384460000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 28    coordinates: [  0.923202370000000,  0.670607520000000,  0.971384460000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 29    coordinates: [  0.576797630000000,  0.829392480000000,  0.221384460000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.576797630000000,  0.829392480000000,  0.721384460000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 31    coordinates: [  0.423202370000000,  0.329392480000000,  0.403615540000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 32    coordinates: [  0.423202370000000,  0.329392480000000,  0.903615540000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 33    coordinates: [  0.670607520000000,  0.423202370000000,  0.096384460000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 34    coordinates: [  0.670607520000000,  0.423202370000000,  0.596384460000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 35    coordinates: [  0.829392480000000,  0.076797630000000,  0.346384460000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 36    coordinates: [  0.829392480000000,  0.076797630000000,  0.846384460000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 37    coordinates: [  0.170607520000000,  0.576797630000000,  0.278615540000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 38    coordinates: [  0.170607520000000,  0.576797630000000,  0.778615540000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 39    coordinates: [  0.576797630000000,  0.670607520000000,  0.403615540000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 40    coordinates: [  0.576797630000000,  0.670607520000000,  0.903615540000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 41    coordinates: [  0.329392480000000,  0.923202370000000,  0.028615540000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 42    coordinates: [  0.329392480000000,  0.923202370000000,  0.528615540000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 43    coordinates: [  0.423202370000000,  0.170607520000000,  0.221384460000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 44    coordinates: [  0.423202370000000,  0.170607520000000,  0.721384460000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 45    coordinates: [  0.076797630000000,  0.329392480000000,  0.471384460000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 46    coordinates: [  0.076797630000000,  0.329392480000000,  0.971384460000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 47    coordinates: [  0.923202370000000,  0.829392480000000,  0.153615540000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 48    coordinates: [  0.923202370000000,  0.829392480000000,  0.653615540000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 49    coordinates: [  0.170607520000000,  0.923202370000000,  0.346384460000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 50    coordinates: [  0.170607520000000,  0.923202370000000,  0.846384460000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 51    coordinates: [  0.329392480000000,  0.576797630000000,  0.096384460000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 52    coordinates: [  0.329392480000000,  0.576797630000000,  0.596384460000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 53    coordinates: [  0.670607520000000,  0.076797630000000,  0.028615540000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 54    coordinates: [  0.670607520000000,  0.076797630000000,  0.528615540000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 55    coordinates: [  0.076797630000000,  0.170607520000000,  0.153615540000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 56    coordinates: [  0.076797630000000,  0.170607520000000,  0.653615540000000 ]    mass: 78.960000    reduced_to: 39born_effective_charge:- # 1 (Sm)  - [  3.987448060000000, -0.000000000000000,  0.487368370000000 ]  - [  0.000000000000000,  4.487382900000000, -0.000000000000000 ]  - [  0.137865680000000,  0.000000000000000,  4.471073850000000 ]- # 2 (Sm)  - [  4.487382900000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.987448060000000,  0.487368370000000 ]  - [ -0.000000000000000,  0.137865680000000,  4.471073850000000 ]- # 3 (Sm)  - [  3.987448060000000, -0.000000000000000, -0.487368370000000 ]  - [  0.000000000000000,  4.487382900000000,  0.000000000000000 ]  - [ -0.137865680000000, -0.000000000000000,  4.471073850000000 ]- # 4 (Sm)  - [  4.487382900000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  3.987448060000000, -0.487368370000000 ]  - [  0.000000000000000, -0.137865680000000,  4.471073850000000 ]- # 5 (Pb)  - [  4.565103490000000,  0.256474880000000,  0.000000000000000 ]  - [ -0.256474880000000,  4.565103490000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  4.389371130000000 ]- # 6 (Pb)  - [  4.565103490000000, -0.256474880000000, -0.000000000000000 ]  - [  0.256474880000000,  4.565103490000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  4.389371130000000 ]- # 7 (Se)  - [ -3.388337500000000,  0.483172620000000,  0.261239450000000 ]  - [  0.143428400000000, -3.131629720000000, -0.144159300000000 ]  - [  0.252231250000000, -0.236373930000000, -3.332879710000000 ]- # 8 (Se)  - [ -3.131629720000000, -0.143428400000000,  0.144159300000000 ]  - [ -0.483172620000000, -3.388337500000000,  0.261239450000000 ]  - [  0.236373930000000,  0.252231250000000, -3.332879710000000 ]- # 9 (Se)  - [ -3.131629720000000, -0.143428400000000, -0.144159300000000 ]  - [ -0.483172620000000, -3.388337500000000, -0.261239450000000 ]  - [ -0.236373930000000, -0.252231250000000, -3.332879710000000 ]- # 10 (Se)  - [ -3.131629720000000,  0.143428400000000, -0.144159300000000 ]  - [  0.483172620000000, -3.388337500000000,  0.261239450000000 ]  - [ -0.236373930000000,  0.252231250000000, -3.332879710000000 ]- # 11 (Se)  - [ -3.388337500000000, -0.483172620000000,  0.261239450000000 ]  - [ -0.143428400000000, -3.131629720000000,  0.144159300000000 ]  - [  0.252231250000000,  0.236373930000000, -3.332879710000000 ]- # 12 (Se)  - [ -3.388337500000000, -0.483172620000000, -0.261239450000000 ]  - [ -0.143428400000000, -3.131629720000000, -0.144159300000000 ]  - [ -0.252231250000000, -0.236373930000000, -3.332879710000000 ]- # 13 (Se)  - [ -3.388337500000000,  0.483172620000000, -0.261239450000000 ]  - [  0.143428400000000, -3.131629720000000,  0.144159300000000 ]  - [ -0.252231250000000,  0.236373930000000, -3.332879710000000 ]- # 14 (Se)  - [ -3.131629720000000,  0.143428400000000,  0.144159300000000 ]  - [  0.483172620000000, -3.388337500000000, -0.261239450000000 ]  - [  0.236373930000000, -0.252231250000000, -3.332879710000000 ]dielectric_constant:  - [ 13.415389780000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 13.415389780000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, 12.445626819999999 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0617464000000000, -0.0000315300000000, -0.0035144300000000 ]  - [  -0.0001058100000000, -0.0000043700000000,  0.0002315300000000 ]  - [  -0.0011557100000000,  0.0017024600000000,  0.0016080600000000 ]  - [  -0.0000237800000000, -0.0002839200000000, -0.0001236100000000 ]  - [   0.0055432800000000, -0.0000221700000000,  0.0015612400000000 ]  - [   0.0001641200000000,  0.0000037600000000, -0.0000687500000000 ]  - [   0.0068535800000000, -0.0016927600000000,  0.0046489900000000 ]  - [   0.0000667100000000,  0.0002832000000000, -0.0005307100000000 ]  - [   0.0004402200000000,  0.0003519800000000, -0.0000041000000000 ]  - [   0.0004387800000000, -0.0003549300000000, -0.0000024700000000 ]  - [   0.0000621400000000, -0.0002872900000000, -0.0005341900000000 ]  - [   0.0068826900000000,  0.0017184700000000,  0.0047465400000000 ]  - [  -0.0010365200000000, -0.0006785900000000,  0.0009427000000000 ]  - [  -0.0010207600000000,  0.0006743900000000,  0.0009258000000000 ]  - [  -0.0000193600000000,  0.0002863800000000, -0.0001263100000000 ]  - [  -0.0011501400000000, -0.0017084900000000,  0.0016045300000000 ]  - 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