# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7550d32d-5509-41e1-a0e4-b0de8d0ff2dc/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 Pr3GaO6 / Cmc2_1 (36) / materials id 753821](https://mdr.nims.go.jp/datasets/037c414d-a8ba-416a-bd26-c95aaeb1412e)

## 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:  - [     4.619549480000000,    -5.789561565000000,     0.000000000000000 ] # a  - [     4.619549480000000,     5.789561565000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.612213560000000 ] # c  points:  - symbol: Pr # 1    coordinates: [  0.086401790000000,  0.298702310000000,  0.473249940000000 ]    mass: 140.907650  - symbol: Pr # 2    coordinates: [  0.298702310000000,  0.086401790000000,  0.973249940000000 ]    mass: 140.907650  - symbol: Pr # 3    coordinates: [  0.604398390000000,  0.395601610000000,  0.429553840000000 ]    mass: 140.907650  - symbol: Pr # 4    coordinates: [  0.395601610000000,  0.604398390000000,  0.929553840000000 ]    mass: 140.907650  - symbol: Pr # 5    coordinates: [  0.701297690000000,  0.913598210000000,  0.473249940000000 ]    mass: 140.907650  - symbol: Pr # 6    coordinates: [  0.913598210000000,  0.701297690000000,  0.973249940000000 ]    mass: 140.907650  - symbol: Ga # 7    coordinates: [  0.808565740000000,  0.191434260000000,  0.007663320000000 ]    mass: 69.723000  - symbol: Ga # 8    coordinates: [  0.191434260000000,  0.808565740000000,  0.507663320000000 ]    mass: 69.723000  - symbol: O  # 9    coordinates: [  0.328495320000000,  0.353436720000000,  0.203291250000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.353436720000000,  0.328495320000000,  0.703291250000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.585984690000000,  0.105845170000000,  0.174142670000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.105845170000000,  0.585984690000000,  0.674142670000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.958618790000000,  0.041381210000000,  0.138070850000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.784875100000000,  0.215124900000000,  0.682141260000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.041381210000000,  0.958618790000000,  0.638070850000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.215124900000000,  0.784875100000000,  0.182141260000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.894154830000000,  0.414015310000000,  0.174142670000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.414015310000000,  0.894154830000000,  0.674142670000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.646563280000000,  0.671504680000000,  0.203291250000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.671504680000000,  0.646563280000000,  0.703291250000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.108235662842170,    -0.086362325434569,     0.000000000000000 ] # a*  - [     0.108235662842170,     0.086362325434569,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.178182813128729 ] # c*unit_cell:  lattice:  - [     9.239098960000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.579123129999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.612213560000000 ] # c  points:  - symbol: Pr # 1    coordinates: [  0.192552050000000,  0.106150260000000,  0.473249940000000 ]    mass: 140.907650    reduced_to: 1  - symbol: Pr # 2    coordinates: [  0.192552050000000,  0.893849740000000,  0.973249940000000 ]    mass: 140.907650    reduced_to: 2  - symbol: Pr # 3    coordinates: [  0.500000000000000,  0.895601610000000,  0.429553840000000 ]    mass: 140.907650    reduced_to: 3  - symbol: Pr # 4    coordinates: [  0.500000000000000,  0.104398390000000,  0.929553840000000 ]    mass: 140.907650    reduced_to: 4  - symbol: Pr # 5    coordinates: [  0.807447950000000,  0.106150260000000,  0.473249940000000 ]    mass: 140.907650    reduced_to: 5  - symbol: Pr # 6    coordinates: [  0.807447950000000,  0.893849740000000,  0.973249940000000 ]    mass: 140.907650    reduced_to: 6  - symbol: Pr # 7    coordinates: [  0.692552050000000,  0.606150260000000,  0.473249940000000 ]    mass: 140.907650    reduced_to: 1  - symbol: Pr # 8    coordinates: [  0.692552050000000,  0.393849740000000,  0.973249940000000 ]    mass: 140.907650    reduced_to: 2  - symbol: Pr # 9    coordinates: [  0.000000000000000,  0.395601610000000,  0.429553840000000 ]    mass: 140.907650    reduced_to: 3  - symbol: Pr # 10    coordinates: [  0.000000000000000,  0.604398390000000,  0.929553840000000 ]    mass: 140.907650    reduced_to: 4  - symbol: Pr # 11    coordinates: [  0.307447950000000,  0.606150260000000,  0.473249940000000 ]    mass: 140.907650    reduced_to: 5  - symbol: Pr # 12    coordinates: [  0.307447950000000,  0.393849740000000,  0.973249940000000 ]    mass: 140.907650    reduced_to: 6  - symbol: Ga # 13    coordinates: [  0.500000000000000,  0.691434260000000,  0.007663320000000 ]    mass: 69.723000    reduced_to: 13  - symbol: Ga # 14    coordinates: [  0.500000000000000,  0.308565740000000,  0.507663320000000 ]    mass: 69.723000    reduced_to: 14  - symbol: Ga # 15    coordinates: [  0.000000000000000,  0.191434260000000,  0.007663320000000 ]    mass: 69.723000    reduced_to: 13  - symbol: Ga # 16    coordinates: [  0.000000000000000,  0.808565740000000,  0.507663320000000 ]    mass: 69.723000    reduced_to: 14  - symbol: O  # 17    coordinates: [  0.340966020000000,  0.012470700000000,  0.203291250000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.340966020000000,  0.987529300000000,  0.703291250000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.345914930000000,  0.759930240000000,  0.174142670000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.345914930000000,  0.240069760000000,  0.674142670000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.500000000000000,  0.541381210000000,  0.138070850000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.500000000000000,  0.715124900000000,  0.682141260000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.500000000000000,  0.458618790000000,  0.638070850000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.500000000000000,  0.284875100000000,  0.182141260000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.654085070000000,  0.759930240000000,  0.174142670000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.654085070000000,  0.240069760000000,  0.674142670000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.659033980000000,  0.012470700000000,  0.203291250000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.659033980000000,  0.987529300000000,  0.703291250000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.840966020000000,  0.512470700000000,  0.203291250000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.840966020000000,  0.487529300000000,  0.703291250000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.845914930000000,  0.259930240000000,  0.174142670000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.845914930000000,  0.740069760000000,  0.674142670000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.041381210000000,  0.138070850000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.215124900000000,  0.682141260000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.958618790000000,  0.638070850000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.000000000000000,  0.784875100000000,  0.182141260000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 37    coordinates: [  0.154085070000000,  0.259930240000000,  0.174142670000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.154085070000000,  0.740069760000000,  0.674142670000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.159033980000000,  0.512470700000000,  0.203291250000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.159033980000000,  0.487529300000000,  0.703291250000000 ]    mass: 15.999400    reduced_to: 28supercell:  lattice:  - [     9.239098960000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.579123129999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.224427120000000 ] # c  points:  - symbol: Pr # 1    coordinates: [  0.192552050000000,  0.106150260000000,  0.236624970000000 ]    mass: 140.907650    reduced_to: 1  - symbol: Pr # 2    coordinates: [  0.192552050000000,  0.106150260000000,  0.736624970000000 ]    mass: 140.907650    reduced_to: 1  - symbol: Pr # 3    coordinates: [  0.192552050000000,  0.893849740000000,  0.486624970000000 ]    mass: 140.907650    reduced_to: 3  - symbol: Pr # 4    coordinates: [  0.192552050000000,  0.893849740000000,  0.986624970000000 ]    mass: 140.907650    reduced_to: 3  - symbol: Pr # 5    coordinates: [  0.500000000000000,  0.895601610000000,  0.214776920000000 ]    mass: 140.907650    reduced_to: 5  - symbol: Pr # 6    coordinates: [  0.500000000000000,  0.895601610000000,  0.714776920000000 ]    mass: 140.907650    reduced_to: 5  - symbol: Pr # 7    coordinates: [  0.500000000000000,  0.104398390000000,  0.464776920000000 ]    mass: 140.907650    reduced_to: 7  - symbol: Pr # 8    coordinates: [  0.500000000000000,  0.104398390000000,  0.964776920000000 ]    mass: 140.907650    reduced_to: 7  - symbol: Pr # 9    coordinates: [  0.807447950000000,  0.106150260000000,  0.236624970000000 ]    mass: 140.907650    reduced_to: 9  - symbol: Pr # 10    coordinates: [  0.807447950000000,  0.106150260000000,  0.736624970000000 ]    mass: 140.907650    reduced_to: 9  - symbol: Pr # 11    coordinates: [  0.807447950000000,  0.893849740000000,  0.486624970000000 ]    mass: 140.907650    reduced_to: 11  - symbol: Pr # 12    coordinates: [  0.807447950000000,  0.893849740000000,  0.986624970000000 ]    mass: 140.907650    reduced_to: 11  - symbol: Pr # 13    coordinates: [  0.692552050000000,  0.606150260000000,  0.236624970000000 ]    mass: 140.907650    reduced_to: 1  - symbol: Pr # 14    coordinates: [  0.692552050000000,  0.606150260000000,  0.736624970000000 ]    mass: 140.907650    reduced_to: 1  - symbol: Pr # 15    coordinates: [  0.692552050000000,  0.393849740000000,  0.486624970000000 ]    mass: 140.907650    reduced_to: 3  - symbol: Pr # 16    coordinates: [  0.692552050000000,  0.393849740000000,  0.986624970000000 ]    mass: 140.907650    reduced_to: 3  - symbol: Pr # 17    coordinates: [  0.000000000000000,  0.395601610000000,  0.214776920000000 ]    mass: 140.907650    reduced_to: 5  - symbol: Pr # 18    coordinates: [  0.000000000000000,  0.395601610000000,  0.714776920000000 ]    mass: 140.907650    reduced_to: 5  - symbol: Pr # 19    coordinates: [  0.000000000000000,  0.604398390000000,  0.464776920000000 ]    mass: 140.907650    reduced_to: 7  - symbol: Pr # 20    coordinates: [  0.000000000000000,  0.604398390000000,  0.964776920000000 ]    mass: 140.907650    reduced_to: 7  - symbol: Pr # 21    coordinates: [  0.307447950000000,  0.606150260000000,  0.236624970000000 ]    mass: 140.907650    reduced_to: 9  - symbol: Pr # 22    coordinates: [  0.307447950000000,  0.606150260000000,  0.736624970000000 ]    mass: 140.907650    reduced_to: 9  - symbol: Pr # 23    coordinates: [  0.307447950000000,  0.393849740000000,  0.486624970000000 ]    mass: 140.907650    reduced_to: 11  - symbol: Pr # 24    coordinates: [  0.307447950000000,  0.393849740000000,  0.986624970000000 ]    mass: 140.907650    reduced_to: 11  - symbol: Ga # 25    coordinates: [  0.500000000000000,  0.691434260000000,  0.003831660000000 ]    mass: 69.723000    reduced_to: 25  - symbol: Ga # 26    coordinates: [  0.500000000000000,  0.691434260000000,  0.503831660000000 ]    mass: 69.723000    reduced_to: 25  - symbol: Ga # 27    coordinates: [  0.500000000000000,  0.308565740000000,  0.253831660000000 ]    mass: 69.723000    reduced_to: 27  - symbol: Ga # 28    coordinates: [  0.500000000000000,  0.308565740000000,  0.753831660000000 ]    mass: 69.723000    reduced_to: 27  - symbol: Ga # 29    coordinates: [  0.000000000000000,  0.191434260000000,  0.003831660000000 ]    mass: 69.723000    reduced_to: 25  - symbol: Ga # 30    coordinates: [  0.000000000000000,  0.191434260000000,  0.503831660000000 ]    mass: 69.723000    reduced_to: 25  - symbol: Ga # 31    coordinates: [  0.000000000000000,  0.808565740000000,  0.253831660000000 ]    mass: 69.723000    reduced_to: 27  - symbol: Ga # 32    coordinates: [  0.000000000000000,  0.808565740000000,  0.753831660000000 ]    mass: 69.723000    reduced_to: 27  - symbol: O  # 33    coordinates: [  0.340966020000000,  0.012470700000000,  0.101645625000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.340966020000000,  0.012470700000000,  0.601645625000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.340966020000000,  0.987529300000000,  0.351645625000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.340966020000000,  0.987529300000000,  0.851645625000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.345914930000000,  0.759930240000000,  0.087071335000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.345914930000000,  0.759930240000000,  0.587071335000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.345914930000000,  0.240069760000000,  0.337071335000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.345914930000000,  0.240069760000000,  0.837071335000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.500000000000000,  0.541381210000000,  0.069035425000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.500000000000000,  0.541381210000000,  0.569035425000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.500000000000000,  0.715124900000000,  0.341070630000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.500000000000000,  0.715124900000000,  0.841070630000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.500000000000000,  0.458618790000000,  0.319035425000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.500000000000000,  0.458618790000000,  0.819035425000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.500000000000000,  0.284875100000000,  0.091070630000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.500000000000000,  0.284875100000000,  0.591070630000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.654085070000000,  0.759930240000000,  0.087071335000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.654085070000000,  0.759930240000000,  0.587071335000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.654085070000000,  0.240069760000000,  0.337071335000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.654085070000000,  0.240069760000000,  0.837071335000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.659033980000000,  0.012470700000000,  0.101645625000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.659033980000000,  0.012470700000000,  0.601645625000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.659033980000000,  0.987529300000000,  0.351645625000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.659033980000000,  0.987529300000000,  0.851645625000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.840966020000000,  0.512470700000000,  0.101645625000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.840966020000000,  0.512470700000000,  0.601645625000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 59    coordinates: [  0.840966020000000,  0.487529300000000,  0.351645625000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.840966020000000,  0.487529300000000,  0.851645625000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 61    coordinates: [  0.845914930000000,  0.259930240000000,  0.087071335000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.845914930000000,  0.259930240000000,  0.587071335000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 63    coordinates: [  0.845914930000000,  0.740069760000000,  0.337071335000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.845914930000000,  0.740069760000000,  0.837071335000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 65    coordinates: [  0.000000000000000,  0.041381210000000,  0.069035425000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.000000000000000,  0.041381210000000,  0.569035425000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 67    coordinates: [  0.000000000000000,  0.215124900000000,  0.341070630000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 68    coordinates: [  0.000000000000000,  0.215124900000000,  0.841070630000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 69    coordinates: [  0.000000000000000,  0.958618790000000,  0.319035425000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 70    coordinates: [  0.000000000000000,  0.958618790000000,  0.819035425000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 71    coordinates: [  0.000000000000000,  0.784875100000000,  0.091070630000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 72    coordinates: [  0.000000000000000,  0.784875100000000,  0.591070630000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 73    coordinates: [  0.154085070000000,  0.259930240000000,  0.087071335000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 74    coordinates: [  0.154085070000000,  0.259930240000000,  0.587071335000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 75    coordinates: [  0.154085070000000,  0.740069760000000,  0.337071335000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 76    coordinates: [  0.154085070000000,  0.740069760000000,  0.837071335000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 77    coordinates: [  0.159033980000000,  0.512470700000000,  0.101645625000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 78    coordinates: [  0.159033980000000,  0.512470700000000,  0.601645625000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 79    coordinates: [  0.159033980000000,  0.487529300000000,  0.351645625000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 80    coordinates: [  0.159033980000000,  0.487529300000000,  0.851645625000000 ]    mass: 15.999400    reduced_to: 55displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1421850200000000,  0.0397795100000000, -0.0048263300000000 ]  - 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