# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a2d89ecd-782e-44ee-aa22-e8b69be57a0a/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 Er3O2F5 / Pnma (62) / materials id 560114](https://mdr.nims.go.jp/datasets/3165d9e9-d320-4d33-b8f8-e25141cfc430)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     5.536214980000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    16.845096739999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.281271960000000 ] # c  points:  - symbol: Er # 1    coordinates: [  0.326685350000000,  0.402643000000000,  0.038058210000000 ]    mass: 167.259000  - symbol: Er # 2    coordinates: [  0.673314650000000,  0.597357000000000,  0.961941790000000 ]    mass: 167.259000  - symbol: Er # 3    coordinates: [  0.173314650000000,  0.902643000000000,  0.538058210000000 ]    mass: 167.259000  - symbol: Er # 4    coordinates: [  0.326685350000000,  0.097357000000000,  0.038058210000000 ]    mass: 167.259000  - symbol: Er # 5    coordinates: [  0.261906490000000,  0.250000000000000,  0.458201110000000 ]    mass: 167.259000  - symbol: Er # 6    coordinates: [  0.173314650000000,  0.597357000000000,  0.538058210000000 ]    mass: 167.259000  - symbol: Er # 7    coordinates: [  0.238093510000000,  0.750000000000000,  0.958201110000000 ]    mass: 167.259000  - symbol: Er # 8    coordinates: [  0.673314650000000,  0.902643000000000,  0.961941790000000 ]    mass: 167.259000  - symbol: Er # 9    coordinates: [  0.761906490000000,  0.250000000000000,  0.041798890000000 ]    mass: 167.259000  - symbol: Er # 10    coordinates: [  0.826685350000000,  0.402643000000000,  0.461941790000000 ]    mass: 167.259000  - symbol: Er # 11    coordinates: [  0.826685350000000,  0.097357000000000,  0.461941790000000 ]    mass: 167.259000  - symbol: Er # 12    coordinates: [  0.738093510000000,  0.750000000000000,  0.541798890000000 ]    mass: 167.259000  - symbol: O  # 13    coordinates: [  0.461560830000000,  0.668590940000000,  0.703185780000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.538439170000000,  0.168590940000000,  0.296814220000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.961560830000000,  0.831409060000000,  0.796814220000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.038439170000000,  0.168590940000000,  0.203185780000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.961560830000000,  0.668590940000000,  0.796814220000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.461560830000000,  0.831409060000000,  0.703185780000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.038439170000000,  0.331409060000000,  0.203185780000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.538439170000000,  0.331409060000000,  0.296814220000000 ]    mass: 15.999400  - symbol: F  # 21    coordinates: [  0.385881880000000,  0.250000000000000,  0.862669010000000 ]    mass: 18.998403  - symbol: F  # 22    coordinates: [  0.114118120000000,  0.750000000000000,  0.362669010000000 ]    mass: 18.998403  - symbol: F  # 23    coordinates: [  0.115285740000000,  0.486119430000000,  0.284435800000000 ]    mass: 18.998403  - symbol: F  # 24    coordinates: [  0.165507910000000,  0.373640810000000,  0.672743570000000 ]    mass: 18.998403  - symbol: F  # 25    coordinates: [  0.834492090000000,  0.626359190000000,  0.327256430000000 ]    mass: 18.998403  - symbol: F  # 26    coordinates: [  0.334492090000000,  0.873640810000000,  0.172743570000000 ]    mass: 18.998403  - symbol: F  # 27    coordinates: [  0.115285740000000,  0.013880570000000,  0.284435800000000 ]    mass: 18.998403  - symbol: F  # 28    coordinates: [  0.884714260000000,  0.513880570000000,  0.715564200000000 ]    mass: 18.998403  - symbol: F  # 29    coordinates: [  0.615285740000000,  0.013880570000000,  0.215564200000000 ]    mass: 18.998403  - symbol: F  # 30    coordinates: [  0.665507910000000,  0.126359190000000,  0.827256430000000 ]    mass: 18.998403  - symbol: F  # 31    coordinates: [  0.884714260000000,  0.986119430000000,  0.715564200000000 ]    mass: 18.998403  - symbol: F  # 32    coordinates: [  0.885881880000000,  0.250000000000000,  0.637330990000000 ]    mass: 18.998403  - symbol: F  # 33    coordinates: [  0.165507910000000,  0.126359190000000,  0.672743570000000 ]    mass: 18.998403  - symbol: F  # 34    coordinates: [  0.384714260000000,  0.986119430000000,  0.784435800000000 ]    mass: 18.998403  - symbol: F  # 35    coordinates: [  0.334492090000000,  0.626359190000000,  0.172743570000000 ]    mass: 18.998403  - symbol: F  # 36    coordinates: [  0.834492090000000,  0.873640810000000,  0.327256430000000 ]    mass: 18.998403  - symbol: F  # 37    coordinates: [  0.384714260000000,  0.513880570000000,  0.784435800000000 ]    mass: 18.998403  - symbol: F  # 38    coordinates: [  0.615285740000000,  0.486119430000000,  0.215564200000000 ]    mass: 18.998403  - symbol: F  # 39    coordinates: [  0.614118120000000,  0.750000000000000,  0.137330990000000 ]    mass: 18.998403  - symbol: F  # 40    coordinates: [  0.665507910000000,  0.373640810000000,  0.827256430000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.180628823774470,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.059364455748445,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.189348325095532 ] # c*unit_cell:  lattice:  - [     5.536214980000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    16.845096739999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.281271960000000 ] # c  points:  - symbol: Er # 1    coordinates: [  0.326685350000000,  0.402643000000000,  0.038058210000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 2    coordinates: [  0.673314650000000,  0.597357000000000,  0.961941790000000 ]    mass: 167.259000    reduced_to: 2  - symbol: Er # 3    coordinates: [  0.173314650000000,  0.902643000000000,  0.538058210000000 ]    mass: 167.259000    reduced_to: 3  - symbol: Er # 4    coordinates: [  0.326685350000000,  0.097357000000000,  0.038058210000000 ]    mass: 167.259000    reduced_to: 4  - symbol: Er # 5    coordinates: [  0.261906490000000,  0.250000000000000,  0.458201110000000 ]    mass: 167.259000    reduced_to: 5  - symbol: Er # 6    coordinates: [  0.173314650000000,  0.597357000000000,  0.538058210000000 ]    mass: 167.259000    reduced_to: 6  - symbol: Er # 7    coordinates: [  0.238093510000000,  0.750000000000000,  0.958201110000000 ]    mass: 167.259000    reduced_to: 7  - symbol: Er # 8    coordinates: [  0.673314650000000,  0.902643000000000,  0.961941790000000 ]    mass: 167.259000    reduced_to: 8  - symbol: Er # 9    coordinates: [  0.761906490000000,  0.250000000000000,  0.041798890000000 ]    mass: 167.259000    reduced_to: 9  - symbol: Er # 10    coordinates: [  0.826685350000000,  0.402643000000000,  0.461941790000000 ]    mass: 167.259000    reduced_to: 10  - symbol: Er # 11    coordinates: [  0.826685350000000,  0.097357000000000,  0.461941790000000 ]    mass: 167.259000    reduced_to: 11  - symbol: Er # 12    coordinates: [  0.738093510000000,  0.750000000000000,  0.541798890000000 ]    mass: 167.259000    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.461560830000000,  0.668590940000000,  0.703185780000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.538439170000000,  0.168590940000000,  0.296814220000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.961560830000000,  0.831409060000000,  0.796814220000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.038439170000000,  0.168590940000000,  0.203185780000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.961560830000000,  0.668590940000000,  0.796814220000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.461560830000000,  0.831409060000000,  0.703185780000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.038439170000000,  0.331409060000000,  0.203185780000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.538439170000000,  0.331409060000000,  0.296814220000000 ]    mass: 15.999400    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.385881880000000,  0.250000000000000,  0.862669010000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.114118120000000,  0.750000000000000,  0.362669010000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.115285740000000,  0.486119430000000,  0.284435800000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.165507910000000,  0.373640810000000,  0.672743570000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.834492090000000,  0.626359190000000,  0.327256430000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.334492090000000,  0.873640810000000,  0.172743570000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.115285740000000,  0.013880570000000,  0.284435800000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.884714260000000,  0.513880570000000,  0.715564200000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 29    coordinates: [  0.615285740000000,  0.013880570000000,  0.215564200000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.665507910000000,  0.126359190000000,  0.827256430000000 ]    mass: 18.998403    reduced_to: 30  - symbol: F  # 31    coordinates: [  0.884714260000000,  0.986119430000000,  0.715564200000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.885881880000000,  0.250000000000000,  0.637330990000000 ]    mass: 18.998403    reduced_to: 32  - symbol: F  # 33    coordinates: [  0.165507910000000,  0.126359190000000,  0.672743570000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.384714260000000,  0.986119430000000,  0.784435800000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 35    coordinates: [  0.334492090000000,  0.626359190000000,  0.172743570000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.834492090000000,  0.873640810000000,  0.327256430000000 ]    mass: 18.998403    reduced_to: 36  - symbol: F  # 37    coordinates: [  0.384714260000000,  0.513880570000000,  0.784435800000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.615285740000000,  0.486119430000000,  0.215564200000000 ]    mass: 18.998403    reduced_to: 38  - symbol: F  # 39    coordinates: [  0.614118120000000,  0.750000000000000,  0.137330990000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 40    coordinates: [  0.665507910000000,  0.373640810000000,  0.827256430000000 ]    mass: 18.998403    reduced_to: 40supercell:  lattice:  - [     5.536214980000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    16.845096739999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.562543920000000 ] # c  points:  - symbol: Er # 1    coordinates: [  0.326685350000000,  0.402643000000000,  0.019029105000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 2    coordinates: [  0.326685350000000,  0.402643000000000,  0.519029105000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 3    coordinates: [  0.673314650000000,  0.597357000000000,  0.480970895000000 ]    mass: 167.259000    reduced_to: 3  - symbol: Er # 4    coordinates: [  0.673314650000000,  0.597357000000000,  0.980970895000000 ]    mass: 167.259000    reduced_to: 3  - symbol: Er # 5    coordinates: [  0.173314650000000,  0.902643000000000,  0.269029105000000 ]    mass: 167.259000    reduced_to: 5  - symbol: Er # 6    coordinates: [  0.173314650000000,  0.902643000000000,  0.769029105000000 ]    mass: 167.259000    reduced_to: 5  - symbol: Er # 7    coordinates: [  0.326685350000000,  0.097357000000000,  0.019029105000000 ]    mass: 167.259000    reduced_to: 7  - symbol: Er # 8    coordinates: [  0.326685350000000,  0.097357000000000,  0.519029105000000 ]    mass: 167.259000    reduced_to: 7  - symbol: Er # 9    coordinates: [  0.261906490000000,  0.250000000000000,  0.229100555000000 ]    mass: 167.259000    reduced_to: 9  - symbol: Er # 10    coordinates: [  0.261906490000000,  0.250000000000000,  0.729100555000000 ]    mass: 167.259000    reduced_to: 9  - symbol: Er # 11    coordinates: [  0.173314650000000,  0.597357000000000,  0.269029105000000 ]    mass: 167.259000    reduced_to: 11  - symbol: Er # 12    coordinates: [  0.173314650000000,  0.597357000000000,  0.769029105000000 ]    mass: 167.259000    reduced_to: 11  - symbol: Er # 13    coordinates: [  0.238093510000000,  0.750000000000000,  0.479100555000000 ]    mass: 167.259000    reduced_to: 13  - symbol: Er # 14    coordinates: [  0.238093510000000,  0.750000000000000,  0.979100555000000 ]    mass: 167.259000    reduced_to: 13  - symbol: Er # 15    coordinates: [  0.673314650000000,  0.902643000000000,  0.480970895000000 ]    mass: 167.259000    reduced_to: 15  - symbol: Er # 16    coordinates: [  0.673314650000000,  0.902643000000000,  0.980970895000000 ]    mass: 167.259000    reduced_to: 15  - symbol: Er # 17    coordinates: [  0.761906490000000,  0.250000000000000,  0.020899445000000 ]    mass: 167.259000    reduced_to: 17  - symbol: Er # 18    coordinates: [  0.761906490000000,  0.250000000000000,  0.520899445000000 ]    mass: 167.259000    reduced_to: 17  - symbol: Er # 19    coordinates: [  0.826685350000000,  0.402643000000000,  0.230970895000000 ]    mass: 167.259000    reduced_to: 19  - symbol: Er # 20    coordinates: [  0.826685350000000,  0.402643000000000,  0.730970895000000 ]    mass: 167.259000    reduced_to: 19  - symbol: Er # 21    coordinates: [  0.826685350000000,  0.097357000000000,  0.230970895000000 ]    mass: 167.259000    reduced_to: 21  - symbol: Er # 22    coordinates: [  0.826685350000000,  0.097357000000000,  0.730970895000000 ]    mass: 167.259000    reduced_to: 21  - symbol: Er # 23    coordinates: [  0.738093510000000,  0.750000000000000,  0.270899445000000 ]    mass: 167.259000    reduced_to: 23  - symbol: Er # 24    coordinates: [  0.738093510000000,  0.750000000000000,  0.770899445000000 ]    mass: 167.259000    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.461560830000000,  0.668590940000000,  0.351592890000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.461560830000000,  0.668590940000000,  0.851592890000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.538439170000000,  0.168590940000000,  0.148407110000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.538439170000000,  0.168590940000000,  0.648407110000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.961560830000000,  0.831409060000000,  0.398407110000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.961560830000000,  0.831409060000000,  0.898407110000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.038439170000000,  0.168590940000000,  0.101592890000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.038439170000000,  0.168590940000000,  0.601592890000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.961560830000000,  0.668590940000000,  0.398407110000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.961560830000000,  0.668590940000000,  0.898407110000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.461560830000000,  0.831409060000000,  0.351592890000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.461560830000000,  0.831409060000000,  0.851592890000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.038439170000000,  0.331409060000000,  0.101592890000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.038439170000000,  0.331409060000000,  0.601592890000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.538439170000000,  0.331409060000000,  0.148407110000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.538439170000000,  0.331409060000000,  0.648407110000000 ]    mass: 15.999400    reduced_to: 39  - symbol: F  # 41    coordinates: [  0.385881880000000,  0.250000000000000,  0.431334505000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.385881880000000,  0.250000000000000,  0.931334505000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 43    coordinates: [  0.114118120000000,  0.750000000000000,  0.181334505000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 44    coordinates: [  0.114118120000000,  0.750000000000000,  0.681334505000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 45    coordinates: [  0.115285740000000,  0.486119430000000,  0.142217900000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 46    coordinates: [  0.115285740000000,  0.486119430000000,  0.642217900000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 47    coordinates: [  0.165507910000000,  0.373640810000000,  0.336371785000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 48    coordinates: [  0.165507910000000,  0.373640810000000,  0.836371785000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 49    coordinates: [  0.834492090000000,  0.626359190000000,  0.163628215000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.834492090000000,  0.626359190000000,  0.663628215000000 ]    mass: 18.998403    reduced_to: 49  - 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