# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1a84b0fc-e6eb-4d75-acf6-2a3b7bf0087c/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 Li4ZrO4 / Cmcm (63) / materials id 756344](https://mdr.nims.go.jp/datasets/9402d9b1-690c-4fbd-a650-d02567b74ea7)

## 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: "Cmcm"  number: 63  Hall_symbol: "-C 2c 2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.077816655000000,    -3.648530440000000,     0.000000000000000 ] # a  - [     4.077816655000000,     3.648530440000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.376705860000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.156207670000000,  0.156207670000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.156207670000000,  0.156207670000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.113250300000000,  0.600169760000000,  0.250000000000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.600169760000000,  0.113250300000000,  0.750000000000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.399830240000000,  0.886749700000000,  0.250000000000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.886749700000000,  0.399830240000000,  0.750000000000000 ]    mass: 6.941000  - symbol: Li # 7    coordinates: [  0.843792330000000,  0.843792330000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 8    coordinates: [  0.843792330000000,  0.843792330000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Zr # 9    coordinates: [  0.348281580000000,  0.651718420000000,  0.750000000000000 ]    mass: 91.224000  - symbol: Zr # 10    coordinates: [  0.651718420000000,  0.348281580000000,  0.250000000000000 ]    mass: 91.224000  - symbol: O  # 11    coordinates: [  0.306014400000000,  0.272469740000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.272469740000000,  0.306014400000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.795849600000000,  0.204150400000000,  0.511104650000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.795849600000000,  0.204150400000000,  0.988895350000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.204150400000000,  0.795849600000000,  0.011104650000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.204150400000000,  0.795849600000000,  0.488895350000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.727530260000000,  0.693985600000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.693985600000000,  0.727530260000000,  0.750000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.122614634816140,    -0.137041476896654,     0.000000000000000 ] # a*  - [     0.122614634816140,     0.137041476896654,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.156820782070698 ] # c*unit_cell:  lattice:  - [     8.155633310000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.297060880000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.376705860000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.656207670000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.656207670000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.856710030000000,  0.743459730000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.856710030000000,  0.256540270000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.143289970000000,  0.743459730000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.143289970000000,  0.256540270000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.343792330000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.343792330000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 9    coordinates: [  0.156207670000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 10    coordinates: [  0.156207670000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 11    coordinates: [  0.356710030000000,  0.243459730000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 12    coordinates: [  0.356710030000000,  0.756540270000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 13    coordinates: [  0.643289970000000,  0.243459730000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 14    coordinates: [  0.643289970000000,  0.756540270000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 15    coordinates: [  0.843792330000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 16    coordinates: [  0.843792330000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Zr # 17    coordinates: [  0.000000000000000,  0.651718420000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 17  - symbol: Zr # 18    coordinates: [  0.000000000000000,  0.348281580000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 18  - symbol: Zr # 19    coordinates: [  0.500000000000000,  0.151718420000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 17  - symbol: Zr # 20    coordinates: [  0.500000000000000,  0.848281580000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 18  - symbol: O  # 21    coordinates: [  0.789242070000000,  0.483227670000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.789242070000000,  0.516772330000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.204150400000000,  0.511104650000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.204150400000000,  0.988895350000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.795849600000000,  0.011104650000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.000000000000000,  0.795849600000000,  0.488895350000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.210757930000000,  0.483227670000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.210757930000000,  0.516772330000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.289242070000000,  0.983227670000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 30    coordinates: [  0.289242070000000,  0.016772330000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 31    coordinates: [  0.500000000000000,  0.704150400000000,  0.511104650000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 32    coordinates: [  0.500000000000000,  0.704150400000000,  0.988895350000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 33    coordinates: [  0.500000000000000,  0.295849600000000,  0.011104650000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 34    coordinates: [  0.500000000000000,  0.295849600000000,  0.488895350000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 35    coordinates: [  0.710757930000000,  0.983227670000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 36    coordinates: [  0.710757930000000,  0.016772330000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 28supercell:  lattice:  - [     8.155633310000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.594121760000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.753411720000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.656207670000000,  0.250000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.656207670000000,  0.750000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.656207670000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.656207670000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 5    coordinates: [  0.656207670000000,  0.250000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.656207670000000,  0.750000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 7    coordinates: [  0.656207670000000,  0.250000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 8    coordinates: [  0.656207670000000,  0.750000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 9    coordinates: [  0.856710030000000,  0.371729865000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.856710030000000,  0.871729865000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 11    coordinates: [  0.856710030000000,  0.371729865000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 12    coordinates: [  0.856710030000000,  0.871729865000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 13    coordinates: [  0.856710030000000,  0.128270135000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 14    coordinates: [  0.856710030000000,  0.628270135000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 15    coordinates: [  0.856710030000000,  0.128270135000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 16    coordinates: [  0.856710030000000,  0.628270135000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 17    coordinates: [  0.143289970000000,  0.371729865000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 18    coordinates: [  0.143289970000000,  0.871729865000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 19    coordinates: [  0.143289970000000,  0.371729865000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 20    coordinates: [  0.143289970000000,  0.871729865000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 21    coordinates: [  0.143289970000000,  0.128270135000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 21  - symbol: Li # 22    coordinates: [  0.143289970000000,  0.628270135000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 21  - symbol: Li # 23    coordinates: [  0.143289970000000,  0.128270135000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 21  - symbol: Li # 24    coordinates: [  0.143289970000000,  0.628270135000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 21  - symbol: Li # 25    coordinates: [  0.343792330000000,  0.250000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 26    coordinates: [  0.343792330000000,  0.750000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 27    coordinates: [  0.343792330000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 28    coordinates: [  0.343792330000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 29    coordinates: [  0.343792330000000,  0.250000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 29  - symbol: Li # 30    coordinates: [  0.343792330000000,  0.750000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 29  - symbol: Li # 31    coordinates: [  0.343792330000000,  0.250000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 29  - symbol: Li # 32    coordinates: [  0.343792330000000,  0.750000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 29  - symbol: Li # 33    coordinates: [  0.156207670000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 34    coordinates: [  0.156207670000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 35    coordinates: [  0.156207670000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 36    coordinates: [  0.156207670000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 37    coordinates: [  0.156207670000000,  0.000000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 38    coordinates: [  0.156207670000000,  0.500000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 39    coordinates: [  0.156207670000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 40    coordinates: [  0.156207670000000,  0.500000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 41    coordinates: [  0.356710030000000,  0.121729865000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 42    coordinates: [  0.356710030000000,  0.621729865000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 43    coordinates: [  0.356710030000000,  0.121729865000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 44    coordinates: [  0.356710030000000,  0.621729865000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 45    coordinates: [  0.356710030000000,  0.378270135000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 46    coordinates: [  0.356710030000000,  0.878270135000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 47    coordinates: [  0.356710030000000,  0.378270135000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 48    coordinates: [  0.356710030000000,  0.878270135000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 49    coordinates: [  0.643289970000000,  0.121729865000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 50    coordinates: [  0.643289970000000,  0.621729865000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 51    coordinates: [  0.643289970000000,  0.121729865000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 52    coordinates: [  0.643289970000000,  0.621729865000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 53    coordinates: [  0.643289970000000,  0.378270135000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 21  - symbol: Li # 54    coordinates: [  0.643289970000000,  0.878270135000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 21  - symbol: Li # 55    coordinates: [  0.643289970000000,  0.378270135000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 21  - symbol: Li # 56    coordinates: [  0.643289970000000,  0.878270135000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 21  - symbol: Li # 57    coordinates: [  0.843792330000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 58    coordinates: [  0.843792330000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 59    coordinates: [  0.843792330000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 60    coordinates: [  0.843792330000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 61    coordinates: [  0.843792330000000,  0.000000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 29  - symbol: Li # 62    coordinates: [  0.843792330000000,  0.500000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 29  - symbol: Li # 63    coordinates: [  0.843792330000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 29  - symbol: Li # 64    coordinates: [  0.843792330000000,  0.500000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 29  - symbol: Zr # 65    coordinates: [  0.000000000000000,  0.325859210000000,  0.375000000000000 ]    mass: 91.224000    reduced_to: 65  - symbol: Zr # 66    coordinates: [  0.000000000000000,  0.825859210000000,  0.375000000000000 ]    mass: 91.224000    reduced_to: 65  - symbol: Zr # 67    coordinates: [  0.000000000000000,  0.325859210000000,  0.875000000000000 ]    mass: 91.224000    reduced_to: 65  - symbol: Zr # 68    coordinates: [  0.000000000000000,  0.825859210000000,  0.875000000000000 ]    mass: 91.224000    reduced_to: 65  - symbol: Zr # 69    coordinates: [  0.000000000000000,  0.174140790000000,  0.125000000000000 ]    mass: 91.224000    reduced_to: 69  - symbol: Zr # 70    coordinates: [  0.000000000000000,  0.674140790000000,  0.125000000000000 ]    mass: 91.224000    reduced_to: 69  - symbol: Zr # 71    coordinates: [  0.000000000000000,  0.174140790000000,  0.625000000000000 ]    mass: 91.224000    reduced_to: 69  - symbol: Zr # 72    coordinates: [  0.000000000000000,  0.674140790000000,  0.625000000000000 ]    mass: 91.224000    reduced_to: 69  - symbol: Zr # 73    coordinates: [  0.500000000000000,  0.075859210000000,  0.375000000000000 ]    mass: 91.224000    reduced_to: 65  - symbol: Zr # 74    coordinates: [  0.500000000000000,  0.575859210000000,  0.375000000000000 ]    mass: 91.224000    reduced_to: 65  - symbol: Zr # 75    coordinates: [  0.500000000000000,  0.075859210000000,  0.875000000000000 ]    mass: 91.224000    reduced_to: 65  - symbol: Zr # 76    coordinates: [  0.500000000000000,  0.575859210000000,  0.875000000000000 ]    mass: 91.224000    reduced_to: 65  - symbol: Zr # 77    coordinates: [  0.500000000000000,  0.424140790000000,  0.125000000000000 ]    mass: 91.224000    reduced_to: 69  - symbol: Zr # 78    coordinates: [  0.500000000000000,  0.924140790000000,  0.125000000000000 ]    mass: 91.224000    reduced_to: 69  - symbol: Zr # 79    coordinates: [  0.500000000000000,  0.424140790000000,  0.625000000000000 ]    mass: 91.224000    reduced_to: 69  - 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