# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7feb270a-5e9a-4a19-a506-bb9d4a2e7705/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 Y7ReO14 / Pnnm (58) / materials id 38807](https://mdr.nims.go.jp/datasets/675d1cd9-9929-4e84-9e89-0e5d18c6a5ef)

## 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: "Pnnm"  number: 58  Hall_symbol: "-P 2 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     7.505251990000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.514436190000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.454316250000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.235203820000000,  0.364261280000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.508069450000000,  0.634313200000000,  0.769445910000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.264796180000000,  0.864261280000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.225761750000000,  0.582956080000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.724700930000000,  0.864508940000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.508069450000000,  0.634313200000000,  0.230554090000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.991930550000000,  0.134313200000000,  0.269445910000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.008069450000000,  0.865686800000000,  0.269445910000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.564518220000000,  0.112607340000000,  0.318424700000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.435481780000000,  0.887392660000000,  0.318424700000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.725761750000000,  0.917043920000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.224700930000000,  0.635491060000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.775299070000000,  0.364508940000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.274238250000000,  0.082956080000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.435481780000000,  0.887392660000000,  0.681575300000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.564518220000000,  0.112607340000000,  0.681575300000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.991930550000000,  0.134313200000000,  0.730554090000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.008069450000000,  0.865686800000000,  0.730554090000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.491930550000000,  0.365686800000000,  0.769445910000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.935481780000000,  0.612607340000000,  0.818424700000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.064518220000000,  0.387392660000000,  0.818424700000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.275299070000000,  0.135491060000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.735203820000000,  0.135738720000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.774238250000000,  0.417043920000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.064518220000000,  0.387392660000000,  0.181575300000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.935481780000000,  0.612607340000000,  0.181575300000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.491930550000000,  0.365686800000000,  0.230554090000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.764796180000000,  0.635738720000000,  0.500000000000000 ]    mass: 15.999400  - symbol: Re # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 186.207000  - symbol: Re # 30    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 186.207000  - symbol: Y  # 31    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 88.905850  - symbol: Y  # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 88.905850  - symbol: Y  # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 88.905850  - symbol: Y  # 34    coordinates: [  0.261673190000000,  0.235224030000000,  0.732456970000000 ]    mass: 88.905850  - symbol: Y  # 35    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 88.905850  - symbol: Y  # 36    coordinates: [  0.238326810000000,  0.735224030000000,  0.232456970000000 ]    mass: 88.905850  - symbol: Y  # 37    coordinates: [  0.261673190000000,  0.235224030000000,  0.267543030000000 ]    mass: 88.905850  - symbol: Y  # 38    coordinates: [  0.738326810000000,  0.764775970000000,  0.267543030000000 ]    mass: 88.905850  - symbol: Y  # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 88.905850  - symbol: Y  # 40    coordinates: [  0.761673190000000,  0.264775970000000,  0.767543030000000 ]    mass: 88.905850  - symbol: Y  # 41    coordinates: [  0.738326810000000,  0.764775970000000,  0.732456970000000 ]    mass: 88.905850  - symbol: Y  # 42    coordinates: [  0.238326810000000,  0.735224030000000,  0.767543030000000 ]    mass: 88.905850  - symbol: Y  # 43    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 88.905850  - symbol: Y  # 44    coordinates: [  0.761673190000000,  0.264775970000000,  0.232456970000000 ]    mass: 88.905850  reciprocal_lattice: # without 2pi  - [     0.133240029959341,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.095107334518904,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.134150466181254 ] # c*unit_cell:  lattice:  - [     7.505251990000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.514436190000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.454316250000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.235203820000000,  0.364261280000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.508069450000000,  0.634313200000000,  0.769445910000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.264796180000000,  0.864261280000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.225761750000000,  0.582956080000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.724700930000000,  0.864508940000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.508069450000000,  0.634313200000000,  0.230554090000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.991930550000000,  0.134313200000000,  0.269445910000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.008069450000000,  0.865686800000000,  0.269445910000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.564518220000000,  0.112607340000000,  0.318424700000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.435481780000000,  0.887392660000000,  0.318424700000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.725761750000000,  0.917043920000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.224700930000000,  0.635491060000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.775299070000000,  0.364508940000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.274238250000000,  0.082956080000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.435481780000000,  0.887392660000000,  0.681575300000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.564518220000000,  0.112607340000000,  0.681575300000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.991930550000000,  0.134313200000000,  0.730554090000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.008069450000000,  0.865686800000000,  0.730554090000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.491930550000000,  0.365686800000000,  0.769445910000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.935481780000000,  0.612607340000000,  0.818424700000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.064518220000000,  0.387392660000000,  0.818424700000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.275299070000000,  0.135491060000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.735203820000000,  0.135738720000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.774238250000000,  0.417043920000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.064518220000000,  0.387392660000000,  0.181575300000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.935481780000000,  0.612607340000000,  0.181575300000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.491930550000000,  0.365686800000000,  0.230554090000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.764796180000000,  0.635738720000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: Re # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 186.207000    reduced_to: 29  - symbol: Re # 30    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 186.207000    reduced_to: 30  - symbol: Y  # 31    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 31  - symbol: Y  # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 32  - symbol: Y  # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 33  - symbol: Y  # 34    coordinates: [  0.261673190000000,  0.235224030000000,  0.732456970000000 ]    mass: 88.905850    reduced_to: 34  - symbol: Y  # 35    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 35  - symbol: Y  # 36    coordinates: [  0.238326810000000,  0.735224030000000,  0.232456970000000 ]    mass: 88.905850    reduced_to: 36  - symbol: Y  # 37    coordinates: [  0.261673190000000,  0.235224030000000,  0.267543030000000 ]    mass: 88.905850    reduced_to: 37  - symbol: Y  # 38    coordinates: [  0.738326810000000,  0.764775970000000,  0.267543030000000 ]    mass: 88.905850    reduced_to: 38  - symbol: Y  # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 39  - symbol: Y  # 40    coordinates: [  0.761673190000000,  0.264775970000000,  0.767543030000000 ]    mass: 88.905850    reduced_to: 40  - symbol: Y  # 41    coordinates: [  0.738326810000000,  0.764775970000000,  0.732456970000000 ]    mass: 88.905850    reduced_to: 41  - symbol: Y  # 42    coordinates: [  0.238326810000000,  0.735224030000000,  0.767543030000000 ]    mass: 88.905850    reduced_to: 42  - symbol: Y  # 43    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 43  - symbol: Y  # 44    coordinates: [  0.761673190000000,  0.264775970000000,  0.232456970000000 ]    mass: 88.905850    reduced_to: 44supercell:  lattice:  - [     7.505251990000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.514436190000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.908632500000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.235203820000000,  0.364261280000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.235203820000000,  0.364261280000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.508069450000000,  0.634313200000000,  0.384722955000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.508069450000000,  0.634313200000000,  0.884722955000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.264796180000000,  0.864261280000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.264796180000000,  0.864261280000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.225761750000000,  0.582956080000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.225761750000000,  0.582956080000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.724700930000000,  0.864508940000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.724700930000000,  0.864508940000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.508069450000000,  0.634313200000000,  0.115277045000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.508069450000000,  0.634313200000000,  0.615277045000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.991930550000000,  0.134313200000000,  0.134722955000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.991930550000000,  0.134313200000000,  0.634722955000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.008069450000000,  0.865686800000000,  0.134722955000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.008069450000000,  0.865686800000000,  0.634722955000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.564518220000000,  0.112607340000000,  0.159212350000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.564518220000000,  0.112607340000000,  0.659212350000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.435481780000000,  0.887392660000000,  0.159212350000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.435481780000000,  0.887392660000000,  0.659212350000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.725761750000000,  0.917043920000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.725761750000000,  0.917043920000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.224700930000000,  0.635491060000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.224700930000000,  0.635491060000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.775299070000000,  0.364508940000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.775299070000000,  0.364508940000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.274238250000000,  0.082956080000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.274238250000000,  0.082956080000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.435481780000000,  0.887392660000000,  0.340787650000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.435481780000000,  0.887392660000000,  0.840787650000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.564518220000000,  0.112607340000000,  0.340787650000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.564518220000000,  0.112607340000000,  0.840787650000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.991930550000000,  0.134313200000000,  0.365277045000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.991930550000000,  0.134313200000000,  0.865277045000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.008069450000000,  0.865686800000000,  0.365277045000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.008069450000000,  0.865686800000000,  0.865277045000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.491930550000000,  0.365686800000000,  0.384722955000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.491930550000000,  0.365686800000000,  0.884722955000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.935481780000000,  0.612607340000000,  0.409212350000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.935481780000000,  0.612607340000000,  0.909212350000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.064518220000000,  0.387392660000000,  0.409212350000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.064518220000000,  0.387392660000000,  0.909212350000000 ]    mass: 15.999400    reduced_to: 41  - 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