# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/67f38351-eaa6-471c-af2e-0995ae2f4bd9/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 Er3GaO6 / Cmc2_1 (36) / materials id 31115](https://mdr.nims.go.jp/datasets/48f80a72-da5b-4fd4-b5b1-8bde6c4151c7)

## 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: "Cmc2_1"  number: 36  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,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.346959885000000,    -5.447813000000000,     0.000000000000000 ] # a  - [     4.346959885000000,     5.447813000000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.331928520000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.216518060000000,  0.783481940000000,  0.832521870000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.783481940000000,  0.216518060000000,  0.332521870000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.036862660000000,  0.963137340000000,  0.343271350000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.963137340000000,  0.036862660000000,  0.843271350000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.677465330000000,  0.643177630000000,  0.295678300000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.322534670000000,  0.356822370000000,  0.795678300000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.356822370000000,  0.322534670000000,  0.295678300000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.643177630000000,  0.677465330000000,  0.795678300000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.575597580000000,  0.104488400000000,  0.808813170000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.424402420000000,  0.895511600000000,  0.308813170000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.895511600000000,  0.424402420000000,  0.808813170000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.104488400000000,  0.575597580000000,  0.308813170000000 ]    mass: 15.999400  - symbol: Ga # 13    coordinates: [  0.193173520000000,  0.806826480000000,  0.492010080000000 ]    mass: 69.723000  - symbol: Ga # 14    coordinates: [  0.806826480000000,  0.193173520000000,  0.992010080000000 ]    mass: 69.723000  - symbol: Er # 15    coordinates: [  0.398201750000000,  0.601798250000000,  0.070980910000000 ]    mass: 167.259000  - symbol: Er # 16    coordinates: [  0.601798250000000,  0.398201750000000,  0.570980910000000 ]    mass: 167.259000  - symbol: Er # 17    coordinates: [  0.912030060000000,  0.702352680000000,  0.021226440000000 ]    mass: 167.259000  - symbol: Er # 18    coordinates: [  0.087969940000000,  0.297647320000000,  0.521226440000000 ]    mass: 167.259000  - symbol: Er # 19    coordinates: [  0.297647320000000,  0.087969940000000,  0.021226440000000 ]    mass: 167.259000  - symbol: Er # 20    coordinates: [  0.702352680000000,  0.912030060000000,  0.521226440000000 ]    mass: 167.259000  reciprocal_lattice: # without 2pi  - [     0.115022915607145,    -0.091779949128210,     0.000000000000000 ] # a*  - [     0.115022915607145,     0.091779949128210,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.187549400981092 ] # c*unit_cell:  lattice:  - [     8.693919770000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.895626000000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.331928520000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.283481940000000,  0.832521870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.716518060000000,  0.332521870000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.500000000000000,  0.463137340000000,  0.343271350000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.536862660000000,  0.843271350000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.660321480000000,  0.982856150000000,  0.295678300000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.339678520000000,  0.017143850000000,  0.795678300000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.339678520000000,  0.982856150000000,  0.295678300000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.660321480000000,  0.017143850000000,  0.795678300000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.340042990000000,  0.764445410000000,  0.808813170000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.659957010000000,  0.235554590000000,  0.308813170000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.659957010000000,  0.764445410000000,  0.808813170000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.340042990000000,  0.235554590000000,  0.308813170000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.783481940000000,  0.832521870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.000000000000000,  0.216518060000000,  0.332521870000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.000000000000000,  0.963137340000000,  0.343271350000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.036862660000000,  0.843271350000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.160321480000000,  0.482856150000000,  0.295678300000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.839678520000000,  0.517143850000000,  0.795678300000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.839678520000000,  0.482856150000000,  0.295678300000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.160321480000000,  0.517143850000000,  0.795678300000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.840042990000000,  0.264445410000000,  0.808813170000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.159957010000000,  0.735554590000000,  0.308813170000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.159957010000000,  0.264445410000000,  0.808813170000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.840042990000000,  0.735554590000000,  0.308813170000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Ga # 25    coordinates: [  0.500000000000000,  0.306826480000000,  0.492010080000000 ]    mass: 69.723000    reduced_to: 25  - symbol: Ga # 26    coordinates: [  0.500000000000000,  0.693173520000000,  0.992010080000000 ]    mass: 69.723000    reduced_to: 26  - symbol: Ga # 27    coordinates: [  0.000000000000000,  0.806826480000000,  0.492010080000000 ]    mass: 69.723000    reduced_to: 25  - symbol: Ga # 28    coordinates: [  0.000000000000000,  0.193173520000000,  0.992010080000000 ]    mass: 69.723000    reduced_to: 26  - symbol: Er # 29    coordinates: [  0.500000000000000,  0.101798250000000,  0.070980910000000 ]    mass: 167.259000    reduced_to: 29  - symbol: Er # 30    coordinates: [  0.500000000000000,  0.898201750000000,  0.570980910000000 ]    mass: 167.259000    reduced_to: 30  - symbol: Er # 31    coordinates: [  0.807191370000000,  0.895161310000000,  0.021226440000000 ]    mass: 167.259000    reduced_to: 31  - symbol: Er # 32    coordinates: [  0.192808630000000,  0.104838690000000,  0.521226440000000 ]    mass: 167.259000    reduced_to: 32  - symbol: Er # 33    coordinates: [  0.192808630000000,  0.895161310000000,  0.021226440000000 ]    mass: 167.259000    reduced_to: 33  - symbol: Er # 34    coordinates: [  0.807191370000000,  0.104838690000000,  0.521226440000000 ]    mass: 167.259000    reduced_to: 34  - symbol: Er # 35    coordinates: [  0.000000000000000,  0.601798250000000,  0.070980910000000 ]    mass: 167.259000    reduced_to: 29  - symbol: Er # 36    coordinates: [  0.000000000000000,  0.398201750000000,  0.570980910000000 ]    mass: 167.259000    reduced_to: 30  - symbol: Er # 37    coordinates: [  0.307191370000000,  0.395161310000000,  0.021226440000000 ]    mass: 167.259000    reduced_to: 31  - symbol: Er # 38    coordinates: [  0.692808630000000,  0.604838690000000,  0.521226440000000 ]    mass: 167.259000    reduced_to: 32  - symbol: Er # 39    coordinates: [  0.692808630000000,  0.395161310000000,  0.021226440000000 ]    mass: 167.259000    reduced_to: 33  - symbol: Er # 40    coordinates: [  0.307191370000000,  0.604838690000000,  0.521226440000000 ]    mass: 167.259000    reduced_to: 34supercell:  lattice:  - [     8.693919770000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.895626000000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.663857040000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.283481940000000,  0.416260935000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.283481940000000,  0.916260935000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.500000000000000,  0.716518060000000,  0.166260935000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.716518060000000,  0.666260935000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.500000000000000,  0.463137340000000,  0.171635675000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.500000000000000,  0.463137340000000,  0.671635675000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.500000000000000,  0.536862660000000,  0.421635675000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.500000000000000,  0.536862660000000,  0.921635675000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.660321480000000,  0.982856150000000,  0.147839150000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.660321480000000,  0.982856150000000,  0.647839150000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.339678520000000,  0.017143850000000,  0.397839150000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.339678520000000,  0.017143850000000,  0.897839150000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.339678520000000,  0.982856150000000,  0.147839150000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.339678520000000,  0.982856150000000,  0.647839150000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.660321480000000,  0.017143850000000,  0.397839150000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.660321480000000,  0.017143850000000,  0.897839150000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.340042990000000,  0.764445410000000,  0.404406585000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.340042990000000,  0.764445410000000,  0.904406585000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.659957010000000,  0.235554590000000,  0.154406585000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.659957010000000,  0.235554590000000,  0.654406585000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.659957010000000,  0.764445410000000,  0.404406585000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.659957010000000,  0.764445410000000,  0.904406585000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.340042990000000,  0.235554590000000,  0.154406585000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.340042990000000,  0.235554590000000,  0.654406585000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.783481940000000,  0.416260935000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.000000000000000,  0.783481940000000,  0.916260935000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.216518060000000,  0.166260935000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.000000000000000,  0.216518060000000,  0.666260935000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 29    coordinates: [  0.000000000000000,  0.963137340000000,  0.171635675000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.000000000000000,  0.963137340000000,  0.671635675000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.036862660000000,  0.421635675000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.000000000000000,  0.036862660000000,  0.921635675000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 33    coordinates: [  0.160321480000000,  0.482856150000000,  0.147839150000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.160321480000000,  0.482856150000000,  0.647839150000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 35    coordinates: [  0.839678520000000,  0.517143850000000,  0.397839150000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.839678520000000,  0.517143850000000,  0.897839150000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 37    coordinates: [  0.839678520000000,  0.482856150000000,  0.147839150000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.839678520000000,  0.482856150000000,  0.647839150000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 39    coordinates: [  0.160321480000000,  0.517143850000000,  0.397839150000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.160321480000000,  0.517143850000000,  0.897839150000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 41    coordinates: [  0.840042990000000,  0.264445410000000,  0.404406585000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.840042990000000,  0.264445410000000,  0.904406585000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 43    coordinates: [  0.159957010000000,  0.735554590000000,  0.154406585000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.159957010000000,  0.735554590000000,  0.654406585000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 45    coordinates: [  0.159957010000000,  0.264445410000000,  0.404406585000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.159957010000000,  0.264445410000000,  0.904406585000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 47    coordinates: [  0.840042990000000,  0.735554590000000,  0.154406585000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.840042990000000,  0.735554590000000,  0.654406585000000 ]    mass: 15.999400    reduced_to: 23  - symbol: Ga # 49    coordinates: [  0.500000000000000,  0.306826480000000,  0.246005040000000 ]    mass: 69.723000    reduced_to: 49  - symbol: Ga # 50    coordinates: [  0.500000000000000,  0.306826480000000,  0.746005040000000 ]    mass: 69.723000    reduced_to: 49  - symbol: Ga # 51    coordinates: [  0.500000000000000,  0.693173520000000,  0.496005040000000 ]    mass: 69.723000    reduced_to: 51  - symbol: Ga # 52    coordinates: [  0.500000000000000,  0.693173520000000,  0.996005040000000 ]    mass: 69.723000    reduced_to: 51  - symbol: Ga # 53    coordinates: [  0.000000000000000,  0.806826480000000,  0.246005040000000 ]    mass: 69.723000    reduced_to: 49  - symbol: Ga # 54    coordinates: [  0.000000000000000,  0.806826480000000,  0.746005040000000 ]    mass: 69.723000    reduced_to: 49  - symbol: Ga # 55    coordinates: [  0.000000000000000,  0.193173520000000,  0.496005040000000 ]    mass: 69.723000    reduced_to: 51  - symbol: Ga # 56    coordinates: [  0.000000000000000,  0.193173520000000,  0.996005040000000 ]    mass: 69.723000    reduced_to: 51  - symbol: Er # 57    coordinates: [  0.500000000000000,  0.101798250000000,  0.035490455000000 ]    mass: 167.259000    reduced_to: 57  - symbol: Er # 58    coordinates: [  0.500000000000000,  0.101798250000000,  0.535490455000000 ]    mass: 167.259000    reduced_to: 57  - symbol: Er # 59    coordinates: [  0.500000000000000,  0.898201750000000,  0.285490455000000 ]    mass: 167.259000    reduced_to: 59  - symbol: Er # 60    coordinates: [  0.500000000000000,  0.898201750000000,  0.785490455000000 ]    mass: 167.259000    reduced_to: 59  - symbol: Er # 61    coordinates: [  0.807191370000000,  0.895161310000000,  0.010613220000000 ]    mass: 167.259000    reduced_to: 61  - symbol: Er # 62    coordinates: [  0.807191370000000,  0.895161310000000,  0.510613220000000 ]    mass: 167.259000    reduced_to: 61  - symbol: Er # 63    coordinates: [  0.192808630000000,  0.104838690000000,  0.260613220000000 ]    mass: 167.259000    reduced_to: 63  - symbol: Er # 64    coordinates: [  0.192808630000000,  0.104838690000000,  0.760613220000000 ]    mass: 167.259000    reduced_to: 63  - symbol: Er # 65    coordinates: [  0.192808630000000,  0.895161310000000,  0.010613220000000 ]    mass: 167.259000    reduced_to: 65  - symbol: Er # 66    coordinates: [  0.192808630000000,  0.895161310000000,  0.510613220000000 ]    mass: 167.259000    reduced_to: 65  - 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