# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/62509088-53b0-46c3-8223-e9ddbcc09ca5/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 Zn4P6SN12 / I-43m (217) / materials id 15833](https://mdr.nims.go.jp/datasets/bcf007ee-8639-4083-932c-7026b718ee24)

## 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:  - [    -4.086977780000000,     4.086977780000000,     4.086977780000000 ] # a  - [     4.086977780000000,    -4.086977780000000,     4.086977780000000 ] # b  - [     4.086977780000000,     4.086977780000000,    -4.086977780000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.000000000000000,  0.268785000000000,  0.548485860000000 ]    mass: 14.006700  - symbol: N  # 2    coordinates: [  0.279700860000000,  0.731215000000000,  0.731215000000000 ]    mass: 14.006700  - symbol: N  # 3    coordinates: [  0.451514140000000,  0.720299140000000,  0.451514140000000 ]    mass: 14.006700  - symbol: N  # 4    coordinates: [  0.451514140000000,  0.451514140000000,  0.720299140000000 ]    mass: 14.006700  - symbol: N  # 5    coordinates: [  0.548485860000000,  0.000000000000000,  0.268785000000000 ]    mass: 14.006700  - symbol: N  # 6    coordinates: [  0.731215000000000,  0.279700860000000,  0.731215000000000 ]    mass: 14.006700  - symbol: N  # 7    coordinates: [  0.731215000000000,  0.731215000000000,  0.279700860000000 ]    mass: 14.006700  - symbol: N  # 8    coordinates: [  0.548485860000000,  0.268785000000000,  0.000000000000000 ]    mass: 14.006700  - symbol: N  # 9    coordinates: [  0.000000000000000,  0.548485860000000,  0.268785000000000 ]    mass: 14.006700  - symbol: N  # 10    coordinates: [  0.268785000000000,  0.548485860000000,  0.000000000000000 ]    mass: 14.006700  - symbol: N  # 11    coordinates: [  0.720299140000000,  0.451514140000000,  0.451514140000000 ]    mass: 14.006700  - symbol: N  # 12    coordinates: [  0.268785000000000,  0.000000000000000,  0.548485860000000 ]    mass: 14.006700  - symbol: P  # 13    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 30.973762  - symbol: P  # 14    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 30.973762  - symbol: P  # 15    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 30.973762  - symbol: P  # 16    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 30.973762  - symbol: P  # 17    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 30.973762  - symbol: P  # 18    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 30.973762  - symbol: S  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000  - symbol: Zn # 20    coordinates: [  0.000000000000000,  0.330396540000000,  0.000000000000000 ]    mass: 65.380000  - symbol: Zn # 21    coordinates: [  0.330396540000000,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000  - symbol: Zn # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.330396540000000 ]    mass: 65.380000  - symbol: Zn # 23    coordinates: [  0.669603460000000,  0.669603460000000,  0.669603460000000 ]    mass: 65.380000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.122339789182803,     0.122339789182803 ] # a*  - [     0.122339789182803,     0.000000000000000,     0.122339789182803 ] # b*  - [     0.122339789182803,     0.122339789182803,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.173955560000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.173955560000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.173955560000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.908635430000000,  0.639850430000000,  0.360149570000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.591364570000000,  0.139850430000000,  0.139850430000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 3    coordinates: [  0.360149570000000,  0.091364570000000,  0.360149570000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 4    coordinates: [  0.360149570000000,  0.360149570000000,  0.091364570000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 5    coordinates: [  0.860149570000000,  0.408635430000000,  0.139850430000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 6    coordinates: [  0.139850430000000,  0.591364570000000,  0.139850430000000 ]    mass: 14.006700    reduced_to: 6  - symbol: N  # 7    coordinates: [  0.139850430000000,  0.139850430000000,  0.591364570000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 8    coordinates: [  0.860149570000000,  0.139850430000000,  0.408635430000000 ]    mass: 14.006700    reduced_to: 8  - symbol: N  # 9    coordinates: [  0.908635430000000,  0.360149570000000,  0.639850430000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 10    coordinates: [  0.139850430000000,  0.860149570000000,  0.408635430000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 11    coordinates: [  0.091364570000000,  0.360149570000000,  0.360149570000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 12    coordinates: [  0.139850430000000,  0.408635430000000,  0.860149570000000 ]    mass: 14.006700    reduced_to: 12  - symbol: N  # 13    coordinates: [  0.408635430000000,  0.139850430000000,  0.860149570000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 14    coordinates: [  0.091364570000000,  0.639850430000000,  0.639850430000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 15    coordinates: [  0.860149570000000,  0.591364570000000,  0.860149570000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 16    coordinates: [  0.860149570000000,  0.860149570000000,  0.591364570000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 17    coordinates: [  0.360149570000000,  0.908635430000000,  0.639850430000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 18    coordinates: [  0.639850430000000,  0.091364570000000,  0.639850430000000 ]    mass: 14.006700    reduced_to: 6  - symbol: N  # 19    coordinates: [  0.639850430000000,  0.639850430000000,  0.091364570000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 20    coordinates: [  0.360149570000000,  0.639850430000000,  0.908635430000000 ]    mass: 14.006700    reduced_to: 8  - symbol: N  # 21    coordinates: [  0.408635430000000,  0.860149570000000,  0.139850430000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 22    coordinates: [  0.639850430000000,  0.360149570000000,  0.908635430000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 23    coordinates: [  0.591364570000000,  0.860149570000000,  0.860149570000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 24    coordinates: [  0.639850430000000,  0.908635430000000,  0.360149570000000 ]    mass: 14.006700    reduced_to: 12  - symbol: P  # 25    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 26  - symbol: P  # 27    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 28    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 28  - symbol: P  # 29    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 30    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 30  - symbol: P  # 31    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 32    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 26  - symbol: P  # 33    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 34    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 28  - symbol: P  # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 36    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 30  - symbol: S  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: Zn # 39    coordinates: [  0.665198270000000,  0.334801730000000,  0.665198270000000 ]    mass: 65.380000    reduced_to: 39  - symbol: Zn # 40    coordinates: [  0.834801730000000,  0.165198270000000,  0.165198270000000 ]    mass: 65.380000    reduced_to: 40  - symbol: Zn # 41    coordinates: [  0.665198270000000,  0.665198270000000,  0.334801730000000 ]    mass: 65.380000    reduced_to: 41  - symbol: Zn # 42    coordinates: [  0.334801730000000,  0.334801730000000,  0.334801730000000 ]    mass: 65.380000    reduced_to: 42  - symbol: Zn # 43    coordinates: [  0.165198270000000,  0.834801730000000,  0.165198270000000 ]    mass: 65.380000    reduced_to: 39  - symbol: Zn # 44    coordinates: [  0.334801730000000,  0.665198270000000,  0.665198270000000 ]    mass: 65.380000    reduced_to: 40  - symbol: Zn # 45    coordinates: [  0.165198270000000,  0.165198270000000,  0.834801730000000 ]    mass: 65.380000    reduced_to: 41  - symbol: Zn # 46    coordinates: [  0.834801730000000,  0.834801730000000,  0.834801730000000 ]    mass: 65.380000    reduced_to: 42supercell:  lattice:  - [     8.173955560000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.173955560000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.173955560000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.908635430000000,  0.639850430000000,  0.360149570000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.591364570000000,  0.139850430000000,  0.139850430000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 3    coordinates: [  0.360149570000000,  0.091364570000000,  0.360149570000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 4    coordinates: [  0.360149570000000,  0.360149570000000,  0.091364570000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 5    coordinates: [  0.860149570000000,  0.408635430000000,  0.139850430000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 6    coordinates: [  0.139850430000000,  0.591364570000000,  0.139850430000000 ]    mass: 14.006700    reduced_to: 6  - symbol: N  # 7    coordinates: [  0.139850430000000,  0.139850430000000,  0.591364570000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 8    coordinates: [  0.860149570000000,  0.139850430000000,  0.408635430000000 ]    mass: 14.006700    reduced_to: 8  - symbol: N  # 9    coordinates: [  0.908635430000000,  0.360149570000000,  0.639850430000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 10    coordinates: [  0.139850430000000,  0.860149570000000,  0.408635430000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 11    coordinates: [  0.091364570000000,  0.360149570000000,  0.360149570000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 12    coordinates: [  0.139850430000000,  0.408635430000000,  0.860149570000000 ]    mass: 14.006700    reduced_to: 12  - symbol: N  # 13    coordinates: [  0.408635430000000,  0.139850430000000,  0.860149570000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 14    coordinates: [  0.091364570000000,  0.639850430000000,  0.639850430000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 15    coordinates: [  0.860149570000000,  0.591364570000000,  0.860149570000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 16    coordinates: [  0.860149570000000,  0.860149570000000,  0.591364570000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 17    coordinates: [  0.360149570000000,  0.908635430000000,  0.639850430000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 18    coordinates: [  0.639850430000000,  0.091364570000000,  0.639850430000000 ]    mass: 14.006700    reduced_to: 6  - symbol: N  # 19    coordinates: [  0.639850430000000,  0.639850430000000,  0.091364570000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 20    coordinates: [  0.360149570000000,  0.639850430000000,  0.908635430000000 ]    mass: 14.006700    reduced_to: 8  - symbol: N  # 21    coordinates: [  0.408635430000000,  0.860149570000000,  0.139850430000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 22    coordinates: [  0.639850430000000,  0.360149570000000,  0.908635430000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 23    coordinates: [  0.591364570000000,  0.860149570000000,  0.860149570000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 24    coordinates: [  0.639850430000000,  0.908635430000000,  0.360149570000000 ]    mass: 14.006700    reduced_to: 12  - symbol: P  # 25    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 26  - symbol: P  # 27    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 28    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 28  - symbol: P  # 29    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 30    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 30  - symbol: P  # 31    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 32    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 26  - symbol: P  # 33    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 34    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 28  - symbol: P  # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 36    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 30  - symbol: S  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: Zn # 39    coordinates: [  0.665198270000000,  0.334801730000000,  0.665198270000000 ]    mass: 65.380000    reduced_to: 39  - symbol: Zn # 40    coordinates: [  0.834801730000000,  0.165198270000000,  0.165198270000000 ]    mass: 65.380000    reduced_to: 40  - symbol: Zn # 41    coordinates: [  0.665198270000000,  0.665198270000000,  0.334801730000000 ]    mass: 65.380000    reduced_to: 41  - symbol: Zn # 42    coordinates: [  0.334801730000000,  0.334801730000000,  0.334801730000000 ]    mass: 65.380000    reduced_to: 42  - symbol: Zn # 43    coordinates: [  0.165198270000000,  0.834801730000000,  0.165198270000000 ]    mass: 65.380000    reduced_to: 39  - symbol: Zn # 44    coordinates: [  0.334801730000000,  0.665198270000000,  0.665198270000000 ]    mass: 65.380000    reduced_to: 40  - symbol: Zn # 45    coordinates: [  0.165198270000000,  0.165198270000000,  0.834801730000000 ]    mass: 65.380000    reduced_to: 41  - symbol: Zn # 46    coordinates: [  0.834801730000000,  0.834801730000000,  0.834801730000000 ]    mass: 65.380000    reduced_to: 42displacements:- atom:    1  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [   0.0193296500000000, -0.2839245300000000, -0.1999653200000000 ]  - [   0.0006986600000000,  0.0031597300000000, -0.0020962600000000 ]  - [  -0.0005972000000000,  0.0059318500000000, -0.0011509400000000 ]  - [  -0.0011405100000000,  0.0011858400000000,  0.0009637300000000 ]  - [   0.0046540700000000,  0.0141893300000000,  0.0243127800000000 ]  - [  -0.0047056400000000, -0.0021070200000000,  0.0035927800000000 ]  - [  -0.0012540400000000,  0.0063265800000000, -0.0011892900000000 ]  - [   0.0034445600000000,  0.0072670400000000, -0.0029328500000000 ]  - [   0.0003593600000000,  0.0019180900000000, -0.0047716300000000 ]  - [   0.0246822300000000,  0.0199946900000000,  0.0116798800000000 ]  - [  -0.0179485700000000,  0.0241055500000000, -0.0001052300000000 ]  - [  -0.0010470000000000, -0.0002036200000000,  0.0012524800000000 ]  - [  -0.0000130600000000,  0.0021861100000000,  0.0015934900000000 ]  - [   0.0008656800000000, -0.0069445300000000,  0.0000288900000000 ]  - [  -0.0003630200000000, -0.0039360000000000,  0.0034407800000000 ]  - [  -0.0036110200000000,  0.0200378300000000,  0.0213731700000000 ]  - [   0.0025952000000000,  0.0012356500000000,  0.0036936500000000 ]  - [  -0.0025940500000000,  0.0033496700000000,  0.0011396800000000 ]  - 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