# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c9da74d4-df7b-431b-be3d-96077879948e/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 Pr3SbO7 / Cmcm (63) / materials id 5448](https://mdr.nims.go.jp/datasets/5ea7bbcc-667b-406a-8c77-eaf3be1b476e)

## 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: "Cmcm"  number: 63  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,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.484764030000000,    -3.772595595000000,     0.000000000000000 ] # a  - [     5.484764030000000,     3.772595595000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.684000870000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.417426940000000,  0.582573060000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.582573060000000,  0.417426940000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.152697040000000,  0.109695480000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.847302960000000,  0.890304520000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.890304520000000,  0.847302960000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.109695480000000,  0.152697040000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.560685250000000,  0.187125170000000,  0.964932830000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.439314750000000,  0.812874830000000,  0.464932830000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.812874830000000,  0.439314750000000,  0.964932830000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.187125170000000,  0.560685250000000,  0.464932830000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.560685250000000,  0.187125170000000,  0.535067170000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.439314750000000,  0.812874830000000,  0.035067170000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.187125170000000,  0.560685250000000,  0.035067170000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.812874830000000,  0.439314750000000,  0.535067170000000 ]    mass: 15.999400  - symbol: Sb # 15    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 121.760000  - symbol: Sb # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Pr # 17    coordinates: [  0.521189720000000,  0.931113040000000,  0.750000000000000 ]    mass: 140.907650  - symbol: Pr # 18    coordinates: [  0.478810280000000,  0.068886960000000,  0.250000000000000 ]    mass: 140.907650  - symbol: Pr # 19    coordinates: [  0.068886960000000,  0.478810280000000,  0.750000000000000 ]    mass: 140.907650  - symbol: Pr # 20    coordinates: [  0.931113040000000,  0.521189720000000,  0.250000000000000 ]    mass: 140.907650  - symbol: Pr # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 140.907650  - symbol: Pr # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 140.907650  reciprocal_lattice: # without 2pi  - [     0.091161624687070,    -0.132534746279902,     0.000000000000000 ] # a*  - [     0.091161624687070,     0.132534746279902,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.130140537061131 ] # c*unit_cell:  lattice:  - [    10.969528060000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.545191190000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.684000870000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.582573060000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.417426940000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.631196260000000,  0.478499220000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.368803740000000,  0.521500780000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.368803740000000,  0.478499220000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.631196260000000,  0.521500780000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.873905210000000,  0.313219960000000,  0.964932830000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.126094790000000,  0.686780040000000,  0.464932830000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.126094790000000,  0.313219960000000,  0.964932830000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.873905210000000,  0.686780040000000,  0.464932830000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.873905210000000,  0.313219960000000,  0.535067170000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.126094790000000,  0.686780040000000,  0.035067170000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.873905210000000,  0.686780040000000,  0.035067170000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.126094790000000,  0.313219960000000,  0.535067170000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.500000000000000,  0.082573060000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.500000000000000,  0.917426940000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 17    coordinates: [  0.131196260000000,  0.978499220000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 18    coordinates: [  0.868803740000000,  0.021500780000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 19    coordinates: [  0.868803740000000,  0.978499220000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 20    coordinates: [  0.131196260000000,  0.021500780000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 21    coordinates: [  0.373905210000000,  0.813219960000000,  0.964932830000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 22    coordinates: [  0.626094790000000,  0.186780040000000,  0.464932830000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 23    coordinates: [  0.626094790000000,  0.813219960000000,  0.964932830000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 24    coordinates: [  0.373905210000000,  0.186780040000000,  0.464932830000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 25    coordinates: [  0.373905210000000,  0.813219960000000,  0.535067170000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 26    coordinates: [  0.626094790000000,  0.186780040000000,  0.035067170000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 27    coordinates: [  0.373905210000000,  0.186780040000000,  0.035067170000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 28    coordinates: [  0.626094790000000,  0.813219960000000,  0.535067170000000 ]    mass: 15.999400    reduced_to: 14  - symbol: Sb # 29    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 29  - symbol: Sb # 30    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 30  - symbol: Sb # 31    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 29  - symbol: Sb # 32    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 30  - symbol: Pr # 33    coordinates: [  0.226151380000000,  0.704961660000000,  0.750000000000000 ]    mass: 140.907650    reduced_to: 33  - symbol: Pr # 34    coordinates: [  0.773848620000000,  0.295038340000000,  0.250000000000000 ]    mass: 140.907650    reduced_to: 34  - symbol: Pr # 35    coordinates: [  0.773848620000000,  0.704961660000000,  0.750000000000000 ]    mass: 140.907650    reduced_to: 35  - symbol: Pr # 36    coordinates: [  0.226151380000000,  0.295038340000000,  0.250000000000000 ]    mass: 140.907650    reduced_to: 36  - symbol: Pr # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 140.907650    reduced_to: 37  - symbol: Pr # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 140.907650    reduced_to: 38  - symbol: Pr # 39    coordinates: [  0.726151380000000,  0.204961660000000,  0.750000000000000 ]    mass: 140.907650    reduced_to: 33  - symbol: Pr # 40    coordinates: [  0.273848620000000,  0.795038340000000,  0.250000000000000 ]    mass: 140.907650    reduced_to: 34  - symbol: Pr # 41    coordinates: [  0.273848620000000,  0.204961660000000,  0.750000000000000 ]    mass: 140.907650    reduced_to: 35  - symbol: Pr # 42    coordinates: [  0.726151380000000,  0.795038340000000,  0.250000000000000 ]    mass: 140.907650    reduced_to: 36  - symbol: Pr # 43    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 140.907650    reduced_to: 37  - symbol: Pr # 44    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 140.907650    reduced_to: 38supercell:  lattice:  - [    10.969528060000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    15.090382379999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.684000870000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.291286530000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.791286530000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.208713470000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.708713470000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.631196260000000,  0.239249610000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.631196260000000,  0.739249610000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.368803740000000,  0.260750390000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.368803740000000,  0.760750390000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.368803740000000,  0.239249610000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.368803740000000,  0.739249610000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.631196260000000,  0.260750390000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.631196260000000,  0.760750390000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.873905210000000,  0.156609980000000,  0.964932830000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.873905210000000,  0.656609980000000,  0.964932830000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.126094790000000,  0.343390020000000,  0.464932830000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.126094790000000,  0.843390020000000,  0.464932830000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.126094790000000,  0.156609980000000,  0.964932830000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.126094790000000,  0.656609980000000,  0.964932830000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.873905210000000,  0.343390020000000,  0.464932830000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.873905210000000,  0.843390020000000,  0.464932830000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.873905210000000,  0.156609980000000,  0.535067170000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.873905210000000,  0.656609980000000,  0.535067170000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.126094790000000,  0.343390020000000,  0.035067170000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.126094790000000,  0.843390020000000,  0.035067170000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.873905210000000,  0.343390020000000,  0.035067170000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.873905210000000,  0.843390020000000,  0.035067170000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.126094790000000,  0.156609980000000,  0.535067170000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.126094790000000,  0.656609980000000,  0.535067170000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.500000000000000,  0.041286530000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 30    coordinates: [  0.500000000000000,  0.541286530000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 31    coordinates: [  0.500000000000000,  0.458713470000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 32    coordinates: [  0.500000000000000,  0.958713470000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 33    coordinates: [  0.131196260000000,  0.489249610000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 34    coordinates: [  0.131196260000000,  0.989249610000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 35    coordinates: [  0.868803740000000,  0.010750390000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 36    coordinates: [  0.868803740000000,  0.510750390000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 37    coordinates: [  0.868803740000000,  0.489249610000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 38    coordinates: [  0.868803740000000,  0.989249610000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 39    coordinates: [  0.131196260000000,  0.010750390000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 40    coordinates: [  0.131196260000000,  0.510750390000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 41    coordinates: [  0.373905210000000,  0.406609980000000,  0.964932830000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 42    coordinates: [  0.373905210000000,  0.906609980000000,  0.964932830000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 43    coordinates: [  0.626094790000000,  0.093390020000000,  0.464932830000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 44    coordinates: [  0.626094790000000,  0.593390020000000,  0.464932830000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 45    coordinates: [  0.626094790000000,  0.406609980000000,  0.964932830000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 46    coordinates: [  0.626094790000000,  0.906609980000000,  0.964932830000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 47    coordinates: [  0.373905210000000,  0.093390020000000,  0.464932830000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 48    coordinates: [  0.373905210000000,  0.593390020000000,  0.464932830000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 49    coordinates: [  0.373905210000000,  0.406609980000000,  0.535067170000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 50    coordinates: [  0.373905210000000,  0.906609980000000,  0.535067170000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 51    coordinates: [  0.626094790000000,  0.093390020000000,  0.035067170000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 52    coordinates: [  0.626094790000000,  0.593390020000000,  0.035067170000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 53    coordinates: [  0.373905210000000,  0.093390020000000,  0.035067170000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 54    coordinates: [  0.373905210000000,  0.593390020000000,  0.035067170000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 55    coordinates: [  0.626094790000000,  0.406609980000000,  0.535067170000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 56    coordinates: [  0.626094790000000,  0.906609980000000,  0.535067170000000 ]    mass: 15.999400    reduced_to: 27  - symbol: Sb # 57    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 57  - symbol: Sb # 58    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 57  - symbol: Sb # 59    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 59  - symbol: Sb # 60    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 59  - 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