# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4ebd6c34-5561-4616-b8aa-7a6f22bbeb12/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 Yb(YS2)2 / I-42d (122) / materials id 675293](https://mdr.nims.go.jp/datasets/d8edb710-a7b2-4bb9-9c7f-7040d64fd59d)

## 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:  - [    -4.106761520000000,     4.106761520000000,     4.094273420000000 ] # a  - [     4.106761520000000,    -4.106761520000000,     4.094273420000000 ] # b  - [     4.106761520000000,     4.106761520000000,    -4.094273420000000 ] # c  points:  - symbol: Yb # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 173.054000  - symbol: Yb # 2    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 173.054000  - symbol: Y  # 3    coordinates: [  0.875000000000000,  0.252921570000000,  0.877921570000000 ]    mass: 88.905850  - symbol: Y  # 4    coordinates: [  0.747078430000000,  0.625000000000000,  0.622078430000000 ]    mass: 88.905850  - symbol: Y  # 5    coordinates: [  0.375000000000000,  0.997078430000000,  0.122078430000000 ]    mass: 88.905850  - symbol: Y  # 6    coordinates: [  0.002921570000000,  0.125000000000000,  0.377921570000000 ]    mass: 88.905850  - symbol: S  # 7    coordinates: [  0.768690100000000,  0.371203690000000,  0.249594390000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.628796310000000,  0.878390700000000,  0.397486410000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.121203690000000,  0.018690100000000,  0.749594390000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.628390700000000,  0.878796310000000,  0.897486410000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.269095710000000,  0.371609300000000,  0.250405610000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.981309900000000,  0.730904290000000,  0.102513590000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.121609300000000,  0.519095710000000,  0.750405610000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.480904290000000,  0.231309900000000,  0.602513590000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.121750434634442,     0.122121790293136 ] # a*  - [     0.121750434634442,     0.000000000000000,     0.122121790293136 ] # b*  - [     0.121750434634442,     0.121750434634442,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.213523040000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.213523040000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.188546840000001 ] # c  points:  - symbol: Yb # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 173.054000    reduced_to: 2  - symbol: Yb # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 173.054000    reduced_to: 2  - symbol: Y  # 5    coordinates: [  0.627921570000000,  0.250000000000000,  0.625000000000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 6    coordinates: [  0.750000000000000,  0.872078430000000,  0.875000000000000 ]    mass: 88.905850    reduced_to: 6  - symbol: Y  # 7    coordinates: [  0.372078430000000,  0.750000000000000,  0.625000000000000 ]    mass: 88.905850    reduced_to: 7  - symbol: Y  # 8    coordinates: [  0.250000000000000,  0.127921570000000,  0.875000000000000 ]    mass: 88.905850    reduced_to: 8  - symbol: Y  # 9    coordinates: [  0.127921570000000,  0.750000000000000,  0.125000000000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 10    coordinates: [  0.250000000000000,  0.372078430000000,  0.375000000000000 ]    mass: 88.905850    reduced_to: 6  - symbol: Y  # 11    coordinates: [  0.872078430000000,  0.250000000000000,  0.125000000000000 ]    mass: 88.905850    reduced_to: 7  - symbol: Y  # 12    coordinates: [  0.750000000000000,  0.627921570000000,  0.375000000000000 ]    mass: 88.905850    reduced_to: 8  - symbol: S  # 13    coordinates: [  0.926053990000000,  0.323540400000000,  0.445149700000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.323540400000000,  0.073946010000000,  0.554850300000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.323540400000000,  0.426053990000000,  0.695149700000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.573946010000000,  0.323540400000000,  0.304850300000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 17    coordinates: [  0.176459600000000,  0.073946010000000,  0.195149700000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.926053990000000,  0.176459600000000,  0.804850300000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.573946010000000,  0.176459600000000,  0.945149700000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.176459600000000,  0.426053990000000,  0.054850300000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.426053990000000,  0.823540400000000,  0.945149700000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 22    coordinates: [  0.823540400000000,  0.573946010000000,  0.054850300000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 23    coordinates: [  0.823540400000000,  0.926053990000000,  0.195149700000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 24    coordinates: [  0.073946010000000,  0.823540400000000,  0.804850300000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 25    coordinates: [  0.676459600000000,  0.573946010000000,  0.695149700000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 26    coordinates: [  0.426053990000000,  0.676459600000000,  0.304850300000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 27    coordinates: [  0.073946010000000,  0.676459600000000,  0.445149700000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 28    coordinates: [  0.676459600000000,  0.926053990000000,  0.554850300000000 ]    mass: 32.065000    reduced_to: 20supercell:  lattice:  - [     8.213523040000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.213523040000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.377093680000002 ] # c  points:  - symbol: Yb # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 173.054000    reduced_to: 3  - symbol: Yb # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 173.054000    reduced_to: 3  - symbol: Yb # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 173.054000    reduced_to: 3  - symbol: Yb # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.875000000000000 ]    mass: 173.054000    reduced_to: 3  - symbol: Y  # 9    coordinates: [  0.627921570000000,  0.250000000000000,  0.312500000000000 ]    mass: 88.905850    reduced_to: 9  - symbol: Y  # 10    coordinates: [  0.627921570000000,  0.250000000000000,  0.812500000000000 ]    mass: 88.905850    reduced_to: 9  - symbol: Y  # 11    coordinates: [  0.750000000000000,  0.872078430000000,  0.437500000000000 ]    mass: 88.905850    reduced_to: 11  - symbol: Y  # 12    coordinates: [  0.750000000000000,  0.872078430000000,  0.937500000000000 ]    mass: 88.905850    reduced_to: 11  - symbol: Y  # 13    coordinates: [  0.372078430000000,  0.750000000000000,  0.312500000000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 14    coordinates: [  0.372078430000000,  0.750000000000000,  0.812500000000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 15    coordinates: [  0.250000000000000,  0.127921570000000,  0.437500000000000 ]    mass: 88.905850    reduced_to: 15  - symbol: Y  # 16    coordinates: [  0.250000000000000,  0.127921570000000,  0.937500000000000 ]    mass: 88.905850    reduced_to: 15  - symbol: Y  # 17    coordinates: [  0.127921570000000,  0.750000000000000,  0.062500000000000 ]    mass: 88.905850    reduced_to: 9  - symbol: Y  # 18    coordinates: [  0.127921570000000,  0.750000000000000,  0.562500000000000 ]    mass: 88.905850    reduced_to: 9  - symbol: Y  # 19    coordinates: [  0.250000000000000,  0.372078430000000,  0.187500000000000 ]    mass: 88.905850    reduced_to: 11  - symbol: Y  # 20    coordinates: [  0.250000000000000,  0.372078430000000,  0.687500000000000 ]    mass: 88.905850    reduced_to: 11  - symbol: Y  # 21    coordinates: [  0.872078430000000,  0.250000000000000,  0.062500000000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 22    coordinates: [  0.872078430000000,  0.250000000000000,  0.562500000000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 23    coordinates: [  0.750000000000000,  0.627921570000000,  0.187500000000000 ]    mass: 88.905850    reduced_to: 15  - symbol: Y  # 24    coordinates: [  0.750000000000000,  0.627921570000000,  0.687500000000000 ]    mass: 88.905850    reduced_to: 15  - symbol: S  # 25    coordinates: [  0.926053990000000,  0.323540400000000,  0.222574850000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.926053990000000,  0.323540400000000,  0.722574850000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 27    coordinates: [  0.323540400000000,  0.073946010000000,  0.277425150000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.323540400000000,  0.073946010000000,  0.777425150000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 29    coordinates: [  0.323540400000000,  0.426053990000000,  0.347574850000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.323540400000000,  0.426053990000000,  0.847574850000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 31    coordinates: [  0.573946010000000,  0.323540400000000,  0.152425150000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 32    coordinates: [  0.573946010000000,  0.323540400000000,  0.652425150000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 33    coordinates: [  0.176459600000000,  0.073946010000000,  0.097574850000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.176459600000000,  0.073946010000000,  0.597574850000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 35    coordinates: [  0.926053990000000,  0.176459600000000,  0.402425150000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 36    coordinates: [  0.926053990000000,  0.176459600000000,  0.902425150000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 37    coordinates: [  0.573946010000000,  0.176459600000000,  0.472574850000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.573946010000000,  0.176459600000000,  0.972574850000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 39    coordinates: [  0.176459600000000,  0.426053990000000,  0.027425150000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 40    coordinates: [  0.176459600000000,  0.426053990000000,  0.527425150000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 41    coordinates: [  0.426053990000000,  0.823540400000000,  0.472574850000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 42    coordinates: [  0.426053990000000,  0.823540400000000,  0.972574850000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 43    coordinates: [  0.823540400000000,  0.573946010000000,  0.027425150000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 44    coordinates: [  0.823540400000000,  0.573946010000000,  0.527425150000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 45    coordinates: [  0.823540400000000,  0.926053990000000,  0.097574850000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 46    coordinates: [  0.823540400000000,  0.926053990000000,  0.597574850000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 47    coordinates: [  0.073946010000000,  0.823540400000000,  0.402425150000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 48    coordinates: [  0.073946010000000,  0.823540400000000,  0.902425150000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 49    coordinates: [  0.676459600000000,  0.573946010000000,  0.347574850000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 50    coordinates: [  0.676459600000000,  0.573946010000000,  0.847574850000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 51    coordinates: [  0.426053990000000,  0.676459600000000,  0.152425150000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 52    coordinates: [  0.426053990000000,  0.676459600000000,  0.652425150000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 53    coordinates: [  0.073946010000000,  0.676459600000000,  0.222574850000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 54    coordinates: [  0.073946010000000,  0.676459600000000,  0.722574850000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 55    coordinates: [  0.676459600000000,  0.926053990000000,  0.277425150000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 56    coordinates: [  0.676459600000000,  0.926053990000000,  0.777425150000000 ]    mass: 32.065000    reduced_to: 39born_effective_charge:- # 1 (Yb)  - [  2.515116990000000, -0.095382870000000, -0.000000000000000 ]  - [  0.095382870000000,  2.515116990000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  2.846837370000000 ]- # 2 (Yb)  - [  2.515116990000000,  0.095382870000000,  0.000000000000000 ]  - [ -0.095382870000000,  2.515116990000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.846837370000000 ]- # 3 (Y)  - [  3.905136390000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.089661120000000, -0.328592880000000 ]  - [ -0.000000000000000, -0.183492710000000,  3.769023250000000 ]- # 4 (Y)  - [  4.089661120000000, -0.000000000000000,  0.328592880000000 ]  - [  0.000000000000000,  3.905136390000000,  0.000000000000000 ]  - [  0.183492710000000, -0.000000000000000,  3.769023250000000 ]- # 5 (Y)  - [  3.905136390000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  4.089661120000000,  0.328592880000000 ]  - [  0.000000000000000,  0.183492710000000,  3.769023250000000 ]- # 6 (Y)  - [  4.089661120000000, -0.000000000000000, -0.328592880000000 ]  - [  0.000000000000000,  3.905136390000000, -0.000000000000000 ]  - [ -0.183492710000000,  0.000000000000000,  3.769023250000000 ]- # 7 (S)  - [ -2.938982910000000,  0.074929550000000,  0.179668340000000 ]  - [  0.124366210000000, -2.315974340000000, -0.140227670000000 ]  - [  0.327436960000000, -0.033611840000000, -2.596220970000000 ]- # 8 (S)  - [ -2.315974340000000, -0.124366210000000,  0.140227670000000 ]  - [ -0.074929550000000, -2.938982910000000,  0.179668340000000 ]  - [  0.033611840000000,  0.327436960000000, -2.596220970000000 ]- # 9 (S)  - [ -2.315974340000000,  0.124366210000000, -0.140227670000000 ]  - [  0.074929550000000, -2.938982910000000,  0.179668340000000 ]  - [ -0.033611840000000,  0.327436960000000, -2.596220970000000 ]- # 10 (S)  - [ -2.938982910000000, -0.074929550000000,  0.179668340000000 ]  - [ -0.124366210000000, -2.315974340000000,  0.140227670000000 ]  - [  0.327436960000000,  0.033611840000000, -2.596220970000000 ]- # 11 (S)  - [ -2.315974340000000,  0.124366210000000,  0.140227670000000 ]  - [  0.074929550000000, -2.938982910000000, -0.179668340000000 ]  - [  0.033611840000000, -0.327436960000000, -2.596220970000000 ]- # 12 (S)  - [ -2.938982910000000, -0.074929550000000, -0.179668340000000 ]  - [ -0.124366210000000, -2.315974340000000, -0.140227670000000 ]  - [ -0.327436960000000, -0.033611840000000, -2.596220970000000 ]- # 13 (S)  - [ -2.938982910000000,  0.074929550000000, -0.179668340000000 ]  - [  0.124366210000000, -2.315974340000000,  0.140227670000000 ]  - [ -0.327436960000000,  0.033611840000000, -2.596220970000000 ]- # 14 (S)  - [ -2.315974340000000, -0.124366210000000, -0.140227670000000 ]  - [ -0.074929550000000, -2.938982910000000, -0.179668340000000 ]  - [ -0.033611840000000, -0.327436960000000, -2.596220970000000 ]dielectric_constant:  - [  8.559590249999999,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  8.559590249999999,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  8.335185200000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0695022800000000, -0.0000038900000000, -0.0001468000000000 ]  - 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