# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4aa83df4-c7c8-4a18-8054-99e3d633d694/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 ErClO / Pmmn (59) / materials id 755689](https://mdr.nims.go.jp/datasets/83ba1ddb-cf27-4bd5-866d-382b80967c93)

## 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: "Pmmn"  number: 59  Hall_symbol: "P 2 2ab -1ab"supercell_matrix:- [   4,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.684466830000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.105331260000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.635466930000000 ] # c  points:  - symbol: Er # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.119665850000000 ]    mass: 167.259000  - symbol: Er # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.880334150000000 ]    mass: 167.259000  - symbol: Cl # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.336709480000000 ]    mass: 35.453000  - symbol: Cl # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.663290520000000 ]    mass: 35.453000  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.969895560000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.030104440000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.271409689960487,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.243585702752766,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.115801497256154 ] # c*unit_cell:  lattice:  - [     3.684466830000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.105331260000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.635466930000000 ] # c  points:  - symbol: Er # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.119665850000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.880334150000000 ]    mass: 167.259000    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.336709480000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.663290520000000 ]    mass: 35.453000    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.969895560000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.030104440000000 ]    mass: 15.999400    reduced_to: 6supercell:  lattice:  - [    14.737867319999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.315993779999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.270933860000000 ] # c  points:  - symbol: Er # 1    coordinates: [  0.125000000000000,  0.000000000000000,  0.059832925000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 2    coordinates: [  0.375000000000000,  0.000000000000000,  0.059832925000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 3    coordinates: [  0.625000000000000,  0.000000000000000,  0.059832925000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 4    coordinates: [  0.875000000000000,  0.000000000000000,  0.059832925000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 5    coordinates: [  0.125000000000000,  0.333333333333333,  0.059832925000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 6    coordinates: [  0.375000000000000,  0.333333333333333,  0.059832925000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 7    coordinates: [  0.625000000000000,  0.333333333333333,  0.059832925000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 8    coordinates: [  0.875000000000000,  0.333333333333333,  0.059832925000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 9    coordinates: [  0.125000000000000,  0.666666666666667,  0.059832925000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 10    coordinates: [  0.375000000000000,  0.666666666666667,  0.059832925000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 11    coordinates: [  0.625000000000000,  0.666666666666667,  0.059832925000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 12    coordinates: [  0.875000000000000,  0.666666666666667,  0.059832925000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 13    coordinates: [  0.125000000000000,  0.000000000000000,  0.559832925000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 14    coordinates: [  0.375000000000000,  0.000000000000000,  0.559832925000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 15    coordinates: [  0.625000000000000,  0.000000000000000,  0.559832925000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 16    coordinates: [  0.875000000000000,  0.000000000000000,  0.559832925000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 17    coordinates: [  0.125000000000000,  0.333333333333333,  0.559832925000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 18    coordinates: [  0.375000000000000,  0.333333333333333,  0.559832925000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 19    coordinates: [  0.625000000000000,  0.333333333333333,  0.559832925000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 20    coordinates: [  0.875000000000000,  0.333333333333333,  0.559832925000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 21    coordinates: [  0.125000000000000,  0.666666666666667,  0.559832925000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 22    coordinates: [  0.375000000000000,  0.666666666666667,  0.559832925000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 23    coordinates: [  0.625000000000000,  0.666666666666667,  0.559832925000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 24    coordinates: [  0.875000000000000,  0.666666666666667,  0.559832925000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 25    coordinates: [  0.000000000000000,  0.166666666666667,  0.440167075000000 ]    mass: 167.259000    reduced_to: 25  - symbol: Er # 26    coordinates: [  0.250000000000000,  0.166666666666667,  0.440167075000000 ]    mass: 167.259000    reduced_to: 25  - symbol: Er # 27    coordinates: [  0.500000000000000,  0.166666666666667,  0.440167075000000 ]    mass: 167.259000    reduced_to: 25  - symbol: Er # 28    coordinates: [  0.750000000000000,  0.166666666666667,  0.440167075000000 ]    mass: 167.259000    reduced_to: 25  - symbol: Er # 29    coordinates: [  0.000000000000000,  0.500000000000000,  0.440167075000000 ]    mass: 167.259000    reduced_to: 25  - symbol: Er # 30    coordinates: [  0.250000000000000,  0.500000000000000,  0.440167075000000 ]    mass: 167.259000    reduced_to: 25  - symbol: Er # 31    coordinates: [  0.500000000000000,  0.500000000000000,  0.440167075000000 ]    mass: 167.259000    reduced_to: 25  - symbol: Er # 32    coordinates: [  0.750000000000000,  0.500000000000000,  0.440167075000000 ]    mass: 167.259000    reduced_to: 25  - symbol: Er # 33    coordinates: [  0.000000000000000,  0.833333333333333,  0.440167075000000 ]    mass: 167.259000    reduced_to: 25  - symbol: Er # 34    coordinates: [  0.250000000000000,  0.833333333333333,  0.440167075000000 ]    mass: 167.259000    reduced_to: 25  - symbol: Er # 35    coordinates: [  0.500000000000000,  0.833333333333333,  0.440167075000000 ]    mass: 167.259000    reduced_to: 25  - symbol: Er # 36    coordinates: [  0.750000000000000,  0.833333333333333,  0.440167075000000 ]    mass: 167.259000    reduced_to: 25  - symbol: Er # 37    coordinates: [  0.000000000000000,  0.166666666666667,  0.940167075000000 ]    mass: 167.259000    reduced_to: 25  - symbol: Er # 38    coordinates: [  0.250000000000000,  0.166666666666667,  0.940167075000000 ]    mass: 167.259000    reduced_to: 25  - symbol: Er # 39    coordinates: [  0.500000000000000,  0.166666666666667,  0.940167075000000 ]    mass: 167.259000    reduced_to: 25  - symbol: Er # 40    coordinates: [  0.750000000000000,  0.166666666666667,  0.940167075000000 ]    mass: 167.259000    reduced_to: 25  - symbol: Er # 41    coordinates: [  0.000000000000000,  0.500000000000000,  0.940167075000000 ]    mass: 167.259000    reduced_to: 25  - symbol: Er # 42    coordinates: [  0.250000000000000,  0.500000000000000,  0.940167075000000 ]    mass: 167.259000    reduced_to: 25  - symbol: Er # 43    coordinates: [  0.500000000000000,  0.500000000000000,  0.940167075000000 ]    mass: 167.259000    reduced_to: 25  - symbol: Er # 44    coordinates: [  0.750000000000000,  0.500000000000000,  0.940167075000000 ]    mass: 167.259000    reduced_to: 25  - symbol: Er # 45    coordinates: [  0.000000000000000,  0.833333333333333,  0.940167075000000 ]    mass: 167.259000    reduced_to: 25  - symbol: Er # 46    coordinates: [  0.250000000000000,  0.833333333333333,  0.940167075000000 ]    mass: 167.259000    reduced_to: 25  - symbol: Er # 47    coordinates: [  0.500000000000000,  0.833333333333333,  0.940167075000000 ]    mass: 167.259000    reduced_to: 25  - symbol: Er # 48    coordinates: [  0.750000000000000,  0.833333333333333,  0.940167075000000 ]    mass: 167.259000    reduced_to: 25  - symbol: Cl # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.168354740000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 50    coordinates: [  0.250000000000000,  0.000000000000000,  0.168354740000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 51    coordinates: [  0.500000000000000,  0.000000000000000,  0.168354740000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 52    coordinates: [  0.750000000000000,  0.000000000000000,  0.168354740000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 53    coordinates: [  0.000000000000000,  0.333333333333333,  0.168354740000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 54    coordinates: [  0.250000000000000,  0.333333333333333,  0.168354740000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 55    coordinates: [  0.500000000000000,  0.333333333333333,  0.168354740000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 56    coordinates: [  0.750000000000000,  0.333333333333333,  0.168354740000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 57    coordinates: [  0.000000000000000,  0.666666666666667,  0.168354740000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 58    coordinates: [  0.250000000000000,  0.666666666666667,  0.168354740000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 59    coordinates: [  0.500000000000000,  0.666666666666667,  0.168354740000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 60    coordinates: [  0.750000000000000,  0.666666666666667,  0.168354740000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 61    coordinates: [  0.000000000000000,  0.000000000000000,  0.668354740000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 62    coordinates: [  0.250000000000000,  0.000000000000000,  0.668354740000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 63    coordinates: [  0.500000000000000,  0.000000000000000,  0.668354740000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 64    coordinates: [  0.750000000000000,  0.000000000000000,  0.668354740000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 65    coordinates: [  0.000000000000000,  0.333333333333333,  0.668354740000000 ]    mass: 35.453000    reduced_to: 49  - 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symbol: Cl # 90    coordinates: [  0.375000000000000,  0.500000000000000,  0.831645260000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 91    coordinates: [  0.625000000000000,  0.500000000000000,  0.831645260000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 92    coordinates: [  0.875000000000000,  0.500000000000000,  0.831645260000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 93    coordinates: [  0.125000000000000,  0.833333333333333,  0.831645260000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 94    coordinates: [  0.375000000000000,  0.833333333333333,  0.831645260000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 95    coordinates: [  0.625000000000000,  0.833333333333333,  0.831645260000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 96    coordinates: [  0.875000000000000,  0.833333333333333,  0.831645260000000 ]    mass: 35.453000    reduced_to: 73  - symbol: O  # 97    coordinates: [  0.000000000000000,  0.000000000000000,  0.484947780000000 ]    mass: 15.999400    reduced_to: 97  - 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symbol: O  # 130    coordinates: [  0.375000000000000,  0.833333333333333,  0.015052220000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 131    coordinates: [  0.625000000000000,  0.833333333333333,  0.015052220000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 132    coordinates: [  0.875000000000000,  0.833333333333333,  0.015052220000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 133    coordinates: [  0.125000000000000,  0.166666666666667,  0.515052220000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 134    coordinates: [  0.375000000000000,  0.166666666666667,  0.515052220000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 135    coordinates: [  0.625000000000000,  0.166666666666667,  0.515052220000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 136    coordinates: [  0.875000000000000,  0.166666666666667,  0.515052220000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 137    coordinates: [  0.125000000000000,  0.500000000000000,  0.515052220000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 138    coordinates: [  0.375000000000000,  0.500000000000000,  0.515052220000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 139    coordinates: [  0.625000000000000,  0.500000000000000,  0.515052220000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 140    coordinates: [  0.875000000000000,  0.500000000000000,  0.515052220000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 141    coordinates: [  0.125000000000000,  0.833333333333333,  0.515052220000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 142    coordinates: [  0.375000000000000,  0.833333333333333,  0.515052220000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 143    coordinates: [  0.625000000000000,  0.833333333333333,  0.515052220000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 144    coordinates: [  0.875000000000000,  0.833333333333333,  0.515052220000000 ]    mass: 15.999400    reduced_to: 121born_effective_charge:- # 1 (Er)  - [  4.114566630000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.531337650000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.506326170000000 ]- # 2 (Er)  - [  4.114566630000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.531337650000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.506326170000000 ]- # 3 (Cl)  - [ -1.589505830000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.538813150000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.044460870000000 ]- # 4 (Cl)  - [ -1.589505830000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.538813150000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.044460870000000 ]- # 5 (O)  - [ -2.525060800000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.992524500000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.461865300000000 ]- # 6 (O)  - [ -2.525060800000000,  0.000000000000000,  0.000000000000000 ]  - 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