# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b2848e3f-718e-4ffc-8ab6-de0987d799e6/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 Mg4P6SN12 / I-43m (217) / materials id 6137](https://mdr.nims.go.jp/datasets/8aaae182-3454-4abd-aa47-626f90b60d89)

## 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: "I-43m"  number: 217  Hall_symbol: "I -4 2 3"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -4.148830065000000,     4.148830065000000,     4.148830065000000 ] # a  - [     4.148830065000000,    -4.148830065000000,     4.148830065000000 ] # b  - [     4.148830065000000,     4.148830065000000,    -4.148830065000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.000000000000000,  0.440137540000000,  0.725838500000000 ]    mass: 14.006700  - symbol: N  # 2    coordinates: [  0.725838500000000,  0.000000000000000,  0.440137540000000 ]    mass: 14.006700  - symbol: N  # 3    coordinates: [  0.714299040000000,  0.274161500000000,  0.274161500000000 ]    mass: 14.006700  - symbol: N  # 4    coordinates: [  0.440137540000000,  0.725838500000000,  0.000000000000000 ]    mass: 14.006700  - symbol: N  # 5    coordinates: [  0.440137540000000,  0.000000000000000,  0.725838500000000 ]    mass: 14.006700  - symbol: N  # 6    coordinates: [  0.274161500000000,  0.714299040000000,  0.274161500000000 ]    mass: 14.006700  - symbol: N  # 7    coordinates: [  0.559862460000000,  0.285700960000000,  0.559862460000000 ]    mass: 14.006700  - symbol: N  # 8    coordinates: [  0.274161500000000,  0.274161500000000,  0.714299040000000 ]    mass: 14.006700  - symbol: N  # 9    coordinates: [  0.725838500000000,  0.440137540000000,  0.000000000000000 ]    mass: 14.006700  - symbol: N  # 10    coordinates: [  0.285700960000000,  0.559862460000000,  0.559862460000000 ]    mass: 14.006700  - symbol: N  # 11    coordinates: [  0.000000000000000,  0.725838500000000,  0.440137540000000 ]    mass: 14.006700  - symbol: N  # 12    coordinates: [  0.559862460000000,  0.559862460000000,  0.285700960000000 ]    mass: 14.006700  - symbol: Mg # 13    coordinates: [  0.658445320000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000  - symbol: Mg # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.658445320000000 ]    mass: 24.305000  - symbol: Mg # 15    coordinates: [  0.341554680000000,  0.341554680000000,  0.341554680000000 ]    mass: 24.305000  - symbol: Mg # 16    coordinates: [  0.000000000000000,  0.658445320000000,  0.000000000000000 ]    mass: 24.305000  - symbol: P  # 17    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 30.973762  - symbol: P  # 18    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 30.973762  - symbol: P  # 19    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 30.973762  - symbol: P  # 20    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 30.973762  - symbol: P  # 21    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 30.973762  - symbol: P  # 22    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 30.973762  - symbol: S  # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.120515902595784,     0.120515902595784 ] # a*  - [     0.120515902595784,     0.000000000000000,     0.120515902595784 ] # b*  - [     0.120515902595784,     0.120515902595784,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.297660130000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.297660130000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.297660130000001 ] # c  points:  - symbol: N  # 1    coordinates: [  0.582988020000000,  0.142850480000000,  0.857149520000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.857149520000000,  0.582988020000000,  0.142850480000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 3    coordinates: [  0.917011980000000,  0.357149520000000,  0.357149520000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 4    coordinates: [  0.142850480000000,  0.857149520000000,  0.582988020000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 5    coordinates: [  0.142850480000000,  0.582988020000000,  0.857149520000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 6    coordinates: [  0.357149520000000,  0.917011980000000,  0.357149520000000 ]    mass: 14.006700    reduced_to: 6  - symbol: N  # 7    coordinates: [  0.142850480000000,  0.417011980000000,  0.142850480000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 8    coordinates: [  0.357149520000000,  0.357149520000000,  0.917011980000000 ]    mass: 14.006700    reduced_to: 8  - symbol: N  # 9    coordinates: [  0.857149520000000,  0.142850480000000,  0.582988020000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 10    coordinates: [  0.417011980000000,  0.142850480000000,  0.142850480000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 11    coordinates: [  0.582988020000000,  0.857149520000000,  0.142850480000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 12    coordinates: [  0.142850480000000,  0.142850480000000,  0.417011980000000 ]    mass: 14.006700    reduced_to: 12  - symbol: N  # 13    coordinates: [  0.082988020000000,  0.642850480000000,  0.357149520000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 14    coordinates: [  0.357149520000000,  0.082988020000000,  0.642850480000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 15    coordinates: [  0.417011980000000,  0.857149520000000,  0.857149520000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 16    coordinates: [  0.642850480000000,  0.357149520000000,  0.082988020000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 17    coordinates: [  0.642850480000000,  0.082988020000000,  0.357149520000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 18    coordinates: [  0.857149520000000,  0.417011980000000,  0.857149520000000 ]    mass: 14.006700    reduced_to: 6  - symbol: N  # 19    coordinates: [  0.642850480000000,  0.917011980000000,  0.642850480000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 20    coordinates: [  0.857149520000000,  0.857149520000000,  0.417011980000000 ]    mass: 14.006700    reduced_to: 8  - symbol: N  # 21    coordinates: [  0.357149520000000,  0.642850480000000,  0.082988020000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 22    coordinates: [  0.917011980000000,  0.642850480000000,  0.642850480000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 23    coordinates: [  0.082988020000000,  0.357149520000000,  0.642850480000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 24    coordinates: [  0.642850480000000,  0.642850480000000,  0.917011980000000 ]    mass: 14.006700    reduced_to: 12  - symbol: Mg # 25    coordinates: [  0.670777340000000,  0.329222660000000,  0.329222660000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 26    coordinates: [  0.329222660000000,  0.329222660000000,  0.670777340000000 ]    mass: 24.305000    reduced_to: 26  - symbol: Mg # 27    coordinates: [  0.170777340000000,  0.170777340000000,  0.170777340000000 ]    mass: 24.305000    reduced_to: 27  - symbol: Mg # 28    coordinates: [  0.329222660000000,  0.670777340000000,  0.329222660000000 ]    mass: 24.305000    reduced_to: 28  - symbol: Mg # 29    coordinates: [  0.170777340000000,  0.829222660000000,  0.829222660000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 30    coordinates: [  0.829222660000000,  0.829222660000000,  0.170777340000000 ]    mass: 24.305000    reduced_to: 26  - symbol: Mg # 31    coordinates: [  0.670777340000000,  0.670777340000000,  0.670777340000000 ]    mass: 24.305000    reduced_to: 27  - symbol: Mg # 32    coordinates: [  0.829222660000000,  0.170777340000000,  0.829222660000000 ]    mass: 24.305000    reduced_to: 28  - symbol: P  # 33    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 34    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 34  - symbol: P  # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 35  - symbol: P  # 36    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 36  - symbol: P  # 37    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 38    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 38  - symbol: P  # 39    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 40    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 34  - symbol: P  # 41    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 35  - symbol: P  # 42    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 36  - symbol: P  # 43    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 44    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 38  - symbol: S  # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 45supercell:  lattice:  - [     8.297660130000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.297660130000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.297660130000001 ] # c  points:  - symbol: N  # 1    coordinates: [  0.582988020000000,  0.142850480000000,  0.857149520000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.857149520000000,  0.582988020000000,  0.142850480000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 3    coordinates: [  0.917011980000000,  0.357149520000000,  0.357149520000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 4    coordinates: [  0.142850480000000,  0.857149520000000,  0.582988020000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 5    coordinates: [  0.142850480000000,  0.582988020000000,  0.857149520000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 6    coordinates: [  0.357149520000000,  0.917011980000000,  0.357149520000000 ]    mass: 14.006700    reduced_to: 6  - symbol: N  # 7    coordinates: [  0.142850480000000,  0.417011980000000,  0.142850480000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 8    coordinates: [  0.357149520000000,  0.357149520000000,  0.917011980000000 ]    mass: 14.006700    reduced_to: 8  - symbol: N  # 9    coordinates: [  0.857149520000000,  0.142850480000000,  0.582988020000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 10    coordinates: [  0.417011980000000,  0.142850480000000,  0.142850480000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 11    coordinates: [  0.582988020000000,  0.857149520000000,  0.142850480000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 12    coordinates: [  0.142850480000000,  0.142850480000000,  0.417011980000000 ]    mass: 14.006700    reduced_to: 12  - symbol: N  # 13    coordinates: [  0.082988020000000,  0.642850480000000,  0.357149520000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 14    coordinates: [  0.357149520000000,  0.082988020000000,  0.642850480000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 15    coordinates: [  0.417011980000000,  0.857149520000000,  0.857149520000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 16    coordinates: [  0.642850480000000,  0.357149520000000,  0.082988020000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 17    coordinates: [  0.642850480000000,  0.082988020000000,  0.357149520000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 18    coordinates: [  0.857149520000000,  0.417011980000000,  0.857149520000000 ]    mass: 14.006700    reduced_to: 6  - symbol: N  # 19    coordinates: [  0.642850480000000,  0.917011980000000,  0.642850480000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 20    coordinates: [  0.857149520000000,  0.857149520000000,  0.417011980000000 ]    mass: 14.006700    reduced_to: 8  - symbol: N  # 21    coordinates: [  0.357149520000000,  0.642850480000000,  0.082988020000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 22    coordinates: [  0.917011980000000,  0.642850480000000,  0.642850480000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 23    coordinates: [  0.082988020000000,  0.357149520000000,  0.642850480000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 24    coordinates: [  0.642850480000000,  0.642850480000000,  0.917011980000000 ]    mass: 14.006700    reduced_to: 12  - symbol: Mg # 25    coordinates: [  0.670777340000000,  0.329222660000000,  0.329222660000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 26    coordinates: [  0.329222660000000,  0.329222660000000,  0.670777340000000 ]    mass: 24.305000    reduced_to: 26  - symbol: Mg # 27    coordinates: [  0.170777340000000,  0.170777340000000,  0.170777340000000 ]    mass: 24.305000    reduced_to: 27  - symbol: Mg # 28    coordinates: [  0.329222660000000,  0.670777340000000,  0.329222660000000 ]    mass: 24.305000    reduced_to: 28  - symbol: Mg # 29    coordinates: [  0.170777340000000,  0.829222660000000,  0.829222660000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 30    coordinates: [  0.829222660000000,  0.829222660000000,  0.170777340000000 ]    mass: 24.305000    reduced_to: 26  - symbol: Mg # 31    coordinates: [  0.670777340000000,  0.670777340000000,  0.670777340000000 ]    mass: 24.305000    reduced_to: 27  - symbol: Mg # 32    coordinates: [  0.829222660000000,  0.170777340000000,  0.829222660000000 ]    mass: 24.305000    reduced_to: 28  - symbol: P  # 33    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 34    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 34  - symbol: P  # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 35  - symbol: P  # 36    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 36  - symbol: P  # 37    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 38    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 38  - symbol: P  # 39    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 40    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 34  - symbol: P  # 41    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 35  - symbol: P  # 42    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 36  - symbol: P  # 43    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 44    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 38  - symbol: S  # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 45displacements:- atom:    1  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [  -0.0207146500000000, -0.2964221800000000, -0.2102327000000000 ]  - [   0.0030994600000000,  0.0037203100000000,  0.0012803800000000 ]  - [   0.0004774500000000, -0.0018596900000000,  0.0023480200000000 ]  - [   0.0012819900000000,  0.0016161600000000,  0.0009237100000000 ]  - [  -0.0000390600000000,  0.0052879900000000, -0.0015656100000000 ]  - [   0.0010457100000000, -0.0003766400000000,  0.0016908400000000 ]  - [  -0.0031052300000000,  0.0017613300000000,  0.0044348500000000 ]  - [  -0.0262644000000000,  0.0221179300000000,  0.0135602900000000 ]  - [  -0.0031429600000000, -0.0049698400000000,  0.0007043900000000 ]  - [  -0.0004438800000000, -0.0083769500000000,  0.0003382800000000 ]  - [  -0.0003050600000000,  0.0017242800000000, -0.0042160100000000 ]  - [   0.0015576900000000, -0.0020981900000000,  0.0014113600000000 ]  - [  -0.0000534600000000,  0.0026542200000000,  0.0021025400000000 ]  - [   0.0056873700000000, -0.0020871100000000,  0.0045350900000000 ]  - [   0.0161649400000000,  0.0275411300000000, -0.0004303400000000 ]  - [   0.0045603300000000,  0.0221604700000000,  0.0227147500000000 ]  - [   0.0003826800000000, -0.0040166100000000,  0.0041382000000000 ]  - [   0.0065408400000000,  0.0051896800000000, -0.0031285300000000 ]  - 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