# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2c6f31a0-b82c-43b3-aafd-ea2eddd04199/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 Pr(PO3)3 / C222_1 (20) / materials id 30957](https://mdr.nims.go.jp/datasets/8bc7a554-3eda-484f-9d52-3c838997f768)

## 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: "C222_1"  number: 20  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:  - [     4.282451815000000,    -5.629922375000000,     0.000000000000000 ] # a  - [     4.282451815000000,     5.629922375000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.348300020000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.752271680000000,  0.970356360000000,  0.043409430000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.247728320000000,  0.029643640000000,  0.543409430000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.970356360000000,  0.752271680000000,  0.956590570000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.029643640000000,  0.247728320000000,  0.456590570000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.671535630000000,  0.632686650000000,  0.168020170000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.328464370000000,  0.367313350000000,  0.668020170000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.632686650000000,  0.671535630000000,  0.831979830000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.367313350000000,  0.328464370000000,  0.331979830000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.715352090000000,  0.324561850000000,  0.539160250000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.284647910000000,  0.675438150000000,  0.039160250000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.324561850000000,  0.715352090000000,  0.460839750000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.675438150000000,  0.284647910000000,  0.960839750000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.718150390000000,  0.970831190000000,  0.462929360000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.281849610000000,  0.029168810000000,  0.962929360000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.970831190000000,  0.718150390000000,  0.537070640000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.029168810000000,  0.281849610000000,  0.037070640000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.875781770000000,  0.124218230000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.124218230000000,  0.875781770000000,  0.250000000000000 ]    mass: 15.999400  - symbol: P  # 19    coordinates: [  0.835653360000000,  0.185099900000000,  0.953521740000000 ]    mass: 30.973762  - symbol: P  # 20    coordinates: [  0.164346640000000,  0.814900100000000,  0.453521740000000 ]    mass: 30.973762  - symbol: P  # 21    coordinates: [  0.185099900000000,  0.835653360000000,  0.046478260000000 ]    mass: 30.973762  - symbol: P  # 22    coordinates: [  0.814900100000000,  0.164346640000000,  0.546478260000000 ]    mass: 30.973762  - symbol: P  # 23    coordinates: [  0.751071390000000,  0.751071390000000,  0.000000000000000 ]    mass: 30.973762  - symbol: P  # 24    coordinates: [  0.248928610000000,  0.248928610000000,  0.500000000000000 ]    mass: 30.973762  - symbol: Pr # 25    coordinates: [  0.377320640000000,  0.377320640000000,  0.000000000000000 ]    mass: 140.907650  - symbol: Pr # 26    coordinates: [  0.622679360000000,  0.622679360000000,  0.500000000000000 ]    mass: 140.907650  reciprocal_lattice: # without 2pi  - [     0.116755546028251,    -0.088811171219745,     0.000000000000000 ] # a*  - [     0.116755546028251,     0.088811171219745,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.136085897048063 ] # c*unit_cell:  lattice:  - [     8.564903630000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.259844749999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.348300020000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.361314020000000,  0.609042340000000,  0.043409430000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.638685980000000,  0.390957660000000,  0.543409430000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.361314020000000,  0.390957660000000,  0.956590570000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.638685980000000,  0.609042340000000,  0.456590570000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.152111140000000,  0.480575510000000,  0.168020170000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.847888860000000,  0.519424490000000,  0.668020170000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.152111140000000,  0.519424490000000,  0.831979830000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.847888860000000,  0.480575510000000,  0.331979830000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.019956970000000,  0.304604880000000,  0.539160250000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.980043030000000,  0.695395120000000,  0.039160250000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.019956970000000,  0.695395120000000,  0.460839750000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.980043030000000,  0.304604880000000,  0.960839750000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.344490790000000,  0.626340400000000,  0.462929360000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.655509210000000,  0.373659600000000,  0.962929360000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.344490790000000,  0.373659600000000,  0.537070640000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.655509210000000,  0.626340400000000,  0.037070640000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.124218230000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.875781770000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.861314020000000,  0.109042340000000,  0.043409430000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.138685980000000,  0.890957660000000,  0.543409430000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 21    coordinates: [  0.861314020000000,  0.890957660000000,  0.956590570000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 22    coordinates: [  0.138685980000000,  0.109042340000000,  0.456590570000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 23    coordinates: [  0.652111140000000,  0.980575510000000,  0.168020170000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 24    coordinates: [  0.347888860000000,  0.019424490000000,  0.668020170000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 25    coordinates: [  0.652111140000000,  0.019424490000000,  0.831979830000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 26    coordinates: [  0.347888860000000,  0.980575510000000,  0.331979830000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 27    coordinates: [  0.519956970000000,  0.804604880000000,  0.539160250000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 28    coordinates: [  0.480043030000000,  0.195395120000000,  0.039160250000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 29    coordinates: [  0.519956970000000,  0.195395120000000,  0.460839750000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 30    coordinates: [  0.480043030000000,  0.804604880000000,  0.960839750000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 31    coordinates: [  0.844490790000000,  0.126340400000000,  0.462929360000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 32    coordinates: [  0.155509210000000,  0.873659600000000,  0.962929360000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 33    coordinates: [  0.844490790000000,  0.873659600000000,  0.537070640000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 34    coordinates: [  0.155509210000000,  0.126340400000000,  0.037070640000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 35    coordinates: [  0.500000000000000,  0.624218230000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 36    coordinates: [  0.500000000000000,  0.375781770000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: P  # 37    coordinates: [  0.010376630000000,  0.174723270000000,  0.953521740000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 38    coordinates: [  0.989623370000000,  0.825276730000000,  0.453521740000000 ]    mass: 30.973762    reduced_to: 38  - symbol: P  # 39    coordinates: [  0.010376630000000,  0.825276730000000,  0.046478260000000 ]    mass: 30.973762    reduced_to: 39  - symbol: P  # 40    coordinates: [  0.989623370000000,  0.174723270000000,  0.546478260000000 ]    mass: 30.973762    reduced_to: 40  - symbol: P  # 41    coordinates: [  0.251071390000000,  0.500000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 41  - symbol: P  # 42    coordinates: [  0.748928610000000,  0.500000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 42  - symbol: P  # 43    coordinates: [  0.510376630000000,  0.674723270000000,  0.953521740000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 44    coordinates: [  0.489623370000000,  0.325276730000000,  0.453521740000000 ]    mass: 30.973762    reduced_to: 38  - symbol: P  # 45    coordinates: [  0.510376630000000,  0.325276730000000,  0.046478260000000 ]    mass: 30.973762    reduced_to: 39  - symbol: P  # 46    coordinates: [  0.489623370000000,  0.674723270000000,  0.546478260000000 ]    mass: 30.973762    reduced_to: 40  - symbol: P  # 47    coordinates: [  0.751071390000000,  0.000000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 41  - symbol: P  # 48    coordinates: [  0.248928610000000,  0.000000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 42  - symbol: Pr # 49    coordinates: [  0.877320640000000,  0.500000000000000,  0.000000000000000 ]    mass: 140.907650    reduced_to: 49  - symbol: Pr # 50    coordinates: [  0.122679360000000,  0.500000000000000,  0.500000000000000 ]    mass: 140.907650    reduced_to: 50  - symbol: Pr # 51    coordinates: [  0.377320640000000,  0.000000000000000,  0.000000000000000 ]    mass: 140.907650    reduced_to: 49  - symbol: Pr # 52    coordinates: [  0.622679360000000,  0.000000000000000,  0.500000000000000 ]    mass: 140.907650    reduced_to: 50supercell:  lattice:  - [     8.564903630000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.259844749999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.696600040000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.361314020000000,  0.609042340000000,  0.021704715000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.361314020000000,  0.609042340000000,  0.521704715000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.638685980000000,  0.390957660000000,  0.271704715000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.638685980000000,  0.390957660000000,  0.771704715000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.361314020000000,  0.390957660000000,  0.478295285000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.361314020000000,  0.390957660000000,  0.978295285000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.638685980000000,  0.609042340000000,  0.228295285000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.638685980000000,  0.609042340000000,  0.728295285000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.152111140000000,  0.480575510000000,  0.084010085000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.152111140000000,  0.480575510000000,  0.584010085000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.847888860000000,  0.519424490000000,  0.334010085000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.847888860000000,  0.519424490000000,  0.834010085000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.152111140000000,  0.519424490000000,  0.415989915000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.152111140000000,  0.519424490000000,  0.915989915000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.847888860000000,  0.480575510000000,  0.165989915000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.847888860000000,  0.480575510000000,  0.665989915000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.019956970000000,  0.304604880000000,  0.269580125000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.019956970000000,  0.304604880000000,  0.769580125000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.980043030000000,  0.695395120000000,  0.019580125000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.980043030000000,  0.695395120000000,  0.519580125000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.019956970000000,  0.695395120000000,  0.230419875000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.019956970000000,  0.695395120000000,  0.730419875000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.980043030000000,  0.304604880000000,  0.480419875000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.980043030000000,  0.304604880000000,  0.980419875000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.344490790000000,  0.626340400000000,  0.231464680000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.344490790000000,  0.626340400000000,  0.731464680000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.655509210000000,  0.373659600000000,  0.481464680000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.655509210000000,  0.373659600000000,  0.981464680000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.344490790000000,  0.373659600000000,  0.268535320000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.344490790000000,  0.373659600000000,  0.768535320000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.655509210000000,  0.626340400000000,  0.018535320000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.655509210000000,  0.626340400000000,  0.518535320000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.124218230000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.124218230000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.875781770000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.000000000000000,  0.875781770000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.861314020000000,  0.109042340000000,  0.021704715000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 38    coordinates: [  0.861314020000000,  0.109042340000000,  0.521704715000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 39    coordinates: [  0.138685980000000,  0.890957660000000,  0.271704715000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 40    coordinates: [  0.138685980000000,  0.890957660000000,  0.771704715000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 41    coordinates: [  0.861314020000000,  0.890957660000000,  0.478295285000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 42    coordinates: [  0.861314020000000,  0.890957660000000,  0.978295285000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 43    coordinates: [  0.138685980000000,  0.109042340000000,  0.228295285000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 44    coordinates: [  0.138685980000000,  0.109042340000000,  0.728295285000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 45    coordinates: [  0.652111140000000,  0.980575510000000,  0.084010085000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 46    coordinates: [  0.652111140000000,  0.980575510000000,  0.584010085000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 47    coordinates: [  0.347888860000000,  0.019424490000000,  0.334010085000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 48    coordinates: [  0.347888860000000,  0.019424490000000,  0.834010085000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 49    coordinates: [  0.652111140000000,  0.019424490000000,  0.415989915000000 ]    mass: 15.999400    reduced_to: 13  - 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