# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2de322c7-d5f6-4daf-8b20-0f878598e893/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 BaNaIn2(PO4)3 / P2_13 (198) / materials id 677179](https://mdr.nims.go.jp/datasets/fafb1d11-dedb-4cf9-8053-128af682a8f6)

## 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: "P2_13"  number: 198  Hall_symbol: "P 2ac 2ab 3"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    10.168477630000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.168477630000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.168477630000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.193533050000000,  0.306466950000000,  0.693533050000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.306466950000000,  0.693533050000000,  0.193533050000000 ]    mass: 137.327000  - symbol: Ba # 3    coordinates: [  0.693533050000000,  0.193533050000000,  0.306466950000000 ]    mass: 137.327000  - symbol: Ba # 4    coordinates: [  0.806466950000000,  0.806466950000000,  0.806466950000000 ]    mass: 137.327000  - symbol: Na # 5    coordinates: [  0.077780710000000,  0.077780710000000,  0.077780710000000 ]    mass: 22.989769  - symbol: Na # 6    coordinates: [  0.422219290000000,  0.922219290000000,  0.577780710000000 ]    mass: 22.989769  - symbol: Na # 7    coordinates: [  0.577780710000000,  0.422219290000000,  0.922219290000000 ]    mass: 22.989769  - symbol: Na # 8    coordinates: [  0.922219290000000,  0.577780710000000,  0.422219290000000 ]    mass: 22.989769  - symbol: In # 9    coordinates: [  0.088969740000000,  0.911030260000000,  0.411030260000000 ]    mass: 114.818000  - symbol: In # 10    coordinates: [  0.170684940000000,  0.670684940000000,  0.829315060000000 ]    mass: 114.818000  - symbol: In # 11    coordinates: [  0.329315060000000,  0.329315060000000,  0.329315060000000 ]    mass: 114.818000  - symbol: In # 12    coordinates: [  0.411030260000000,  0.088969740000000,  0.911030260000000 ]    mass: 114.818000  - symbol: In # 13    coordinates: [  0.588969740000000,  0.588969740000000,  0.588969740000000 ]    mass: 114.818000  - symbol: In # 14    coordinates: [  0.670684940000000,  0.829315060000000,  0.170684940000000 ]    mass: 114.818000  - symbol: In # 15    coordinates: [  0.829315060000000,  0.170684940000000,  0.670684940000000 ]    mass: 114.818000  - symbol: In # 16    coordinates: [  0.911030260000000,  0.411030260000000,  0.088969740000000 ]    mass: 114.818000  - symbol: P  # 17    coordinates: [  0.012403140000000,  0.224126090000000,  0.373671760000000 ]    mass: 30.973762  - symbol: P  # 18    coordinates: [  0.126328240000000,  0.987596860000000,  0.724126090000000 ]    mass: 30.973762  - symbol: P  # 19    coordinates: [  0.224126090000000,  0.373671760000000,  0.012403140000000 ]    mass: 30.973762  - symbol: P  # 20    coordinates: [  0.275873910000000,  0.626328240000000,  0.512403140000000 ]    mass: 30.973762  - symbol: P  # 21    coordinates: [  0.373671760000000,  0.012403140000000,  0.224126090000000 ]    mass: 30.973762  - symbol: P  # 22    coordinates: [  0.487596860000000,  0.775873910000000,  0.873671760000000 ]    mass: 30.973762  - symbol: P  # 23    coordinates: [  0.512403140000000,  0.275873910000000,  0.626328240000000 ]    mass: 30.973762  - symbol: P  # 24    coordinates: [  0.626328240000000,  0.512403140000000,  0.275873910000000 ]    mass: 30.973762  - symbol: P  # 25    coordinates: [  0.724126090000000,  0.126328240000000,  0.987596860000000 ]    mass: 30.973762  - symbol: P  # 26    coordinates: [  0.775873910000000,  0.873671760000000,  0.487596860000000 ]    mass: 30.973762  - symbol: P  # 27    coordinates: [  0.873671760000000,  0.487596860000000,  0.775873910000000 ]    mass: 30.973762  - symbol: P  # 28    coordinates: [  0.987596860000000,  0.724126090000000,  0.126328240000000 ]    mass: 30.973762  - symbol: O  # 29    coordinates: [  0.018567110000000,  0.084581160000000,  0.310914380000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.012318230000000,  0.086399840000000,  0.723445850000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.045852790000000,  0.821415400000000,  0.225493830000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.077139690000000,  0.849563850000000,  0.765945920000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.084581160000000,  0.310914380000000,  0.018567110000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.086399840000000,  0.723445850000000,  0.012318230000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.150436150000000,  0.265945920000000,  0.422860310000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.178584600000000,  0.725493830000000,  0.454147210000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.223445850000000,  0.487681770000000,  0.913600160000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.189085620000000,  0.981432890000000,  0.584581160000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.225493830000000,  0.045852790000000,  0.821415400000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.234054080000000,  0.577139690000000,  0.650436150000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.265945920000000,  0.422860310000000,  0.150436150000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.274506170000000,  0.954147210000000,  0.321415400000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.310914380000000,  0.018567110000000,  0.084581160000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.276554150000000,  0.512318230000000,  0.413600160000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.321415400000000,  0.274506170000000,  0.954147210000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.349563850000000,  0.734054080000000,  0.922860310000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.413600160000000,  0.276554150000000,  0.512318230000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.415418840000000,  0.689085620000000,  0.518567110000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.422860310000000,  0.150436150000000,  0.265945920000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.454147210000000,  0.178584600000000,  0.725493830000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.487681770000000,  0.913600160000000,  0.223445850000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.481432890000000,  0.915418840000000,  0.810914380000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.518567110000000,  0.415418840000000,  0.689085620000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.512318230000000,  0.413600160000000,  0.276554150000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.545852790000000,  0.678584600000000,  0.774506170000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.577139690000000,  0.650436150000000,  0.234054080000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.584581160000000,  0.189085620000000,  0.981432890000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.586399840000000,  0.776554150000000,  0.987681770000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.650436150000000,  0.234054080000000,  0.577139690000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.678584600000000,  0.774506170000000,  0.545852790000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.723445850000000,  0.012318230000000,  0.086399840000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.689085620000000,  0.518567110000000,  0.415418840000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.725493830000000,  0.454147210000000,  0.178584600000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.734054080000000,  0.922860310000000,  0.349563850000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.765945920000000,  0.077139690000000,  0.849563850000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.774506170000000,  0.545852790000000,  0.678584600000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.810914380000000,  0.481432890000000,  0.915418840000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.776554150000000,  0.987681770000000,  0.586399840000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.821415400000000,  0.225493830000000,  0.045852790000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.849563850000000,  0.765945920000000,  0.077139690000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.913600160000000,  0.223445850000000,  0.487681770000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.915418840000000,  0.810914380000000,  0.481432890000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.922860310000000,  0.349563850000000,  0.734054080000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.954147210000000,  0.321415400000000,  0.274506170000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.987681770000000,  0.586399840000000,  0.776554150000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.981432890000000,  0.584581160000000,  0.189085620000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.098343138116340,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.098343138116340,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.098343138116340 ] # c*unit_cell:  lattice:  - [    10.168477630000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.168477630000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.168477630000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.193533050000000,  0.306466950000000,  0.693533050000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.306466950000000,  0.693533050000000,  0.193533050000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.693533050000000,  0.193533050000000,  0.306466950000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.806466950000000,  0.806466950000000,  0.806466950000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Na # 5    coordinates: [  0.077780710000000,  0.077780710000000,  0.077780710000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.422219290000000,  0.922219290000000,  0.577780710000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Na # 7    coordinates: [  0.577780710000000,  0.422219290000000,  0.922219290000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 8    coordinates: [  0.922219290000000,  0.577780710000000,  0.422219290000000 ]    mass: 22.989769    reduced_to: 8  - symbol: In # 9    coordinates: [  0.088969740000000,  0.911030260000000,  0.411030260000000 ]    mass: 114.818000    reduced_to: 9  - symbol: In # 10    coordinates: [  0.170684940000000,  0.670684940000000,  0.829315060000000 ]    mass: 114.818000    reduced_to: 10  - symbol: In # 11    coordinates: [  0.329315060000000,  0.329315060000000,  0.329315060000000 ]    mass: 114.818000    reduced_to: 11  - symbol: In # 12    coordinates: [  0.411030260000000,  0.088969740000000,  0.911030260000000 ]    mass: 114.818000    reduced_to: 12  - symbol: In # 13    coordinates: [  0.588969740000000,  0.588969740000000,  0.588969740000000 ]    mass: 114.818000    reduced_to: 13  - symbol: In # 14    coordinates: [  0.670684940000000,  0.829315060000000,  0.170684940000000 ]    mass: 114.818000    reduced_to: 14  - symbol: In # 15    coordinates: [  0.829315060000000,  0.170684940000000,  0.670684940000000 ]    mass: 114.818000    reduced_to: 15  - symbol: In # 16    coordinates: [  0.911030260000000,  0.411030260000000,  0.088969740000000 ]    mass: 114.818000    reduced_to: 16  - symbol: P  # 17    coordinates: [  0.012403140000000,  0.224126090000000,  0.373671760000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.126328240000000,  0.987596860000000,  0.724126090000000 ]    mass: 30.973762    reduced_to: 18  - symbol: P  # 19    coordinates: [  0.224126090000000,  0.373671760000000,  0.012403140000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 20    coordinates: [  0.275873910000000,  0.626328240000000,  0.512403140000000 ]    mass: 30.973762    reduced_to: 20  - symbol: P  # 21    coordinates: [  0.373671760000000,  0.012403140000000,  0.224126090000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.487596860000000,  0.775873910000000,  0.873671760000000 ]    mass: 30.973762    reduced_to: 22  - symbol: P  # 23    coordinates: [  0.512403140000000,  0.275873910000000,  0.626328240000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 24    coordinates: [  0.626328240000000,  0.512403140000000,  0.275873910000000 ]    mass: 30.973762    reduced_to: 24  - symbol: P  # 25    coordinates: [  0.724126090000000,  0.126328240000000,  0.987596860000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.775873910000000,  0.873671760000000,  0.487596860000000 ]    mass: 30.973762    reduced_to: 26  - symbol: P  # 27    coordinates: [  0.873671760000000,  0.487596860000000,  0.775873910000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 28    coordinates: [  0.987596860000000,  0.724126090000000,  0.126328240000000 ]    mass: 30.973762    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.018567110000000,  0.084581160000000,  0.310914380000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.012318230000000,  0.086399840000000,  0.723445850000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.045852790000000,  0.821415400000000,  0.225493830000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.077139690000000,  0.849563850000000,  0.765945920000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.084581160000000,  0.310914380000000,  0.018567110000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.086399840000000,  0.723445850000000,  0.012318230000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.150436150000000,  0.265945920000000,  0.422860310000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.178584600000000,  0.725493830000000,  0.454147210000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.223445850000000,  0.487681770000000,  0.913600160000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.189085620000000,  0.981432890000000,  0.584581160000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.225493830000000,  0.045852790000000,  0.821415400000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.234054080000000,  0.577139690000000,  0.650436150000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.265945920000000,  0.422860310000000,  0.150436150000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.274506170000000,  0.954147210000000,  0.321415400000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.310914380000000,  0.018567110000000,  0.084581160000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.276554150000000,  0.512318230000000,  0.413600160000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.321415400000000,  0.274506170000000,  0.954147210000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.349563850000000,  0.734054080000000,  0.922860310000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.413600160000000,  0.276554150000000,  0.512318230000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.415418840000000,  0.689085620000000,  0.518567110000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.422860310000000,  0.150436150000000,  0.265945920000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.454147210000000,  0.178584600000000,  0.725493830000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.487681770000000,  0.913600160000000,  0.223445850000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.481432890000000,  0.915418840000000,  0.810914380000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.518567110000000,  0.415418840000000,  0.689085620000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.512318230000000,  0.413600160000000,  0.276554150000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.545852790000000,  0.678584600000000,  0.774506170000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.577139690000000,  0.650436150000000,  0.234054080000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.584581160000000,  0.189085620000000,  0.981432890000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.586399840000000,  0.776554150000000,  0.987681770000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.650436150000000,  0.234054080000000,  0.577139690000000 ]    mass: 15.999400    reduced_to: 59  - 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