# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d4fd7c39-f547-4c9f-8e16-58bf7c53ec0f/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 Yb(GaS2)2 / Fddd (70) / materials id 561799](https://mdr.nims.go.jp/datasets/bf7c5f88-fdf2-49dc-8163-59240c6f5b58)

## 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: "Fddd"  number: 70  Hall_symbol: "F 2 2 -1d"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     9.831171110000000,     9.814468270000001 ] # a  - [     5.989138305000000,     0.000000000000000,     9.814468270000001 ] # b  - [     5.989138305000000,     9.831171110000000,     0.000000000000000 ] # c  points:  - symbol: Yb # 1    coordinates: [  0.752085270000000,  0.752085270000000,  0.247914730000000 ]    mass: 173.054000  - symbol: Yb # 2    coordinates: [  0.497914730000000,  0.497914730000000,  0.002085270000000 ]    mass: 173.054000  - symbol: Yb # 3    coordinates: [  0.002085270000000,  0.002085270000000,  0.497914730000000 ]    mass: 173.054000  - symbol: Yb # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 173.054000  - symbol: Yb # 5    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 173.054000  - symbol: Yb # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 173.054000  - symbol: Yb # 7    coordinates: [  0.247914730000000,  0.247914730000000,  0.752085270000000 ]    mass: 173.054000  - symbol: Yb # 8    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 173.054000  - symbol: Ga # 9    coordinates: [  0.490197060000000,  0.760999220000000,  0.239478980000000 ]    mass: 69.723000  - symbol: Ga # 10    coordinates: [  0.984129170000000,  0.265347570000000,  0.655048730000000 ]    mass: 69.723000  - symbol: Ga # 11    coordinates: [  0.760999220000000,  0.490197060000000,  0.509324740000000 ]    mass: 69.723000  - symbol: Ga # 12    coordinates: [  0.265870830000000,  0.984652430000000,  0.594951270000000 ]    mass: 69.723000  - symbol: Ga # 13    coordinates: [  0.594951270000000,  0.154525470000000,  0.265870830000000 ]    mass: 69.723000  - symbol: Ga # 14    coordinates: [  0.010521020000000,  0.740675260000000,  0.759802940000000 ]    mass: 69.723000  - symbol: Ga # 15    coordinates: [  0.489000780000000,  0.759802940000000,  0.740675260000000 ]    mass: 69.723000  - symbol: Ga # 16    coordinates: [  0.740675260000000,  0.010521020000000,  0.489000780000000 ]    mass: 69.723000  - symbol: Ga # 17    coordinates: [  0.265347570000000,  0.984129170000000,  0.095474530000000 ]    mass: 69.723000  - symbol: Ga # 18    coordinates: [  0.154525470000000,  0.594951270000000,  0.984652430000000 ]    mass: 69.723000  - symbol: Ga # 19    coordinates: [  0.509324740000000,  0.239478980000000,  0.760999220000000 ]    mass: 69.723000  - symbol: Ga # 20    coordinates: [  0.095474530000000,  0.655048730000000,  0.265347570000000 ]    mass: 69.723000  - symbol: Ga # 21    coordinates: [  0.984652430000000,  0.265870830000000,  0.154525470000000 ]    mass: 69.723000  - symbol: Ga # 22    coordinates: [  0.759802940000000,  0.489000780000000,  0.010521020000000 ]    mass: 69.723000  - symbol: Ga # 23    coordinates: [  0.239478980000000,  0.509324740000000,  0.490197060000000 ]    mass: 69.723000  - symbol: Ga # 24    coordinates: [  0.655048730000000,  0.095474530000000,  0.984129170000000 ]    mass: 69.723000  - symbol: S  # 25    coordinates: [  0.711462050000000,  0.214148770000000,  0.538809830000000 ]    mass: 32.065000  - symbol: S  # 26    coordinates: [  0.459955230000000,  0.287446330000000,  0.973845310000000 ]    mass: 32.065000  - symbol: S  # 27    coordinates: [  0.214912930000000,  0.212059170000000,  0.034889930000000 ]    mass: 32.065000  - symbol: S  # 28    coordinates: [  0.973845310000000,  0.278753130000000,  0.459955230000000 ]    mass: 32.065000  - symbol: S  # 29    coordinates: [  0.303419080000000,  0.443912620000000,  0.774348480000000 ]    mass: 32.065000  - symbol: S  # 30    coordinates: [  0.287446330000000,  0.459955230000000,  0.278753130000000 ]    mass: 32.065000  - symbol: S  # 31    coordinates: [  0.711862030000000,  0.215110070000000,  0.037940830000000 ]    mass: 32.065000  - symbol: S  # 32    coordinates: [  0.443912620000000,  0.303419080000000,  0.478319820000000 ]    mass: 32.065000  - symbol: S  # 33    coordinates: [  0.035851230000000,  0.538537950000000,  0.714420650000000 ]    mass: 32.065000  - symbol: S  # 34    coordinates: [  0.538537950000000,  0.035851230000000,  0.711190170000000 ]    mass: 32.065000  - symbol: S  # 35    coordinates: [  0.215110070000000,  0.711862030000000,  0.035087070000000 ]    mass: 32.065000  - symbol: S  # 36    coordinates: [  0.475651520000000,  0.771680180000000,  0.946580920000000 ]    mass: 32.065000  - symbol: S  # 37    coordinates: [  0.711190170000000,  0.714420650000000,  0.538537950000000 ]    mass: 32.065000  - symbol: S  # 38    coordinates: [  0.278753130000000,  0.973845310000000,  0.287446330000000 ]    mass: 32.065000  - symbol: S  # 39    coordinates: [  0.714420650000000,  0.711190170000000,  0.035851230000000 ]    mass: 32.065000  - symbol: S  # 40    coordinates: [  0.037940830000000,  0.035087070000000,  0.711862030000000 ]    mass: 32.065000  - symbol: S  # 41    coordinates: [  0.535579350000000,  0.538809830000000,  0.214148770000000 ]    mass: 32.065000  - symbol: S  # 42    coordinates: [  0.538809830000000,  0.535579350000000,  0.711462050000000 ]    mass: 32.065000  - symbol: S  # 43    coordinates: [  0.276154690000000,  0.971246870000000,  0.790044770000000 ]    mass: 32.065000  - symbol: S  # 44    coordinates: [  0.962553670000000,  0.790044770000000,  0.971246870000000 ]    mass: 32.065000  - symbol: S  # 45    coordinates: [  0.034889930000000,  0.538137970000000,  0.214912930000000 ]    mass: 32.065000  - symbol: S  # 46    coordinates: [  0.214148770000000,  0.711462050000000,  0.535579350000000 ]    mass: 32.065000  - symbol: S  # 47    coordinates: [  0.774348480000000,  0.478319820000000,  0.303419080000000 ]    mass: 32.065000  - symbol: S  # 48    coordinates: [  0.946580920000000,  0.806087380000000,  0.475651520000000 ]    mass: 32.065000  - symbol: S  # 49    coordinates: [  0.771680180000000,  0.475651520000000,  0.806087380000000 ]    mass: 32.065000  - symbol: S  # 50    coordinates: [  0.790044770000000,  0.962553670000000,  0.276154690000000 ]    mass: 32.065000  - symbol: S  # 51    coordinates: [  0.538137970000000,  0.034889930000000,  0.212059170000000 ]    mass: 32.065000  - symbol: S  # 52    coordinates: [  0.971246870000000,  0.276154690000000,  0.962553670000000 ]    mass: 32.065000  - symbol: S  # 53    coordinates: [  0.806087380000000,  0.946580920000000,  0.771680180000000 ]    mass: 32.065000  - symbol: S  # 54    coordinates: [  0.212059170000000,  0.214912930000000,  0.538137970000000 ]    mass: 32.065000  - symbol: S  # 55    coordinates: [  0.035087070000000,  0.037940830000000,  0.215110070000000 ]    mass: 32.065000  - symbol: S  # 56    coordinates: [  0.478319820000000,  0.774348480000000,  0.443912620000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [    -0.083484463797167,     0.050858640787099,     0.050945195016663 ] # a*  - [     0.083484463797167,    -0.050858640787099,     0.050945195016663 ] # b*  - [     0.083484463797167,     0.050858640787099,    -0.050945195016663 ] # c*unit_cell:  lattice:  - [    11.978276610000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    19.662342219999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.628936540000002 ] # c  points:  - symbol: Yb # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.752085270000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.497914730000000 ]    mass: 173.054000    reduced_to: 2  - symbol: Yb # 3    coordinates: [  0.750000000000000,  0.250000000000000,  0.502085270000000 ]    mass: 173.054000    reduced_to: 3  - symbol: Yb # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 173.054000    reduced_to: 4  - symbol: Yb # 5    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 173.054000    reduced_to: 5  - symbol: Yb # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 173.054000    reduced_to: 6  - symbol: Yb # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.747914730000000 ]    mass: 173.054000    reduced_to: 7  - symbol: Yb # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 173.054000    reduced_to: 8  - symbol: Yb # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.252085270000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 10    coordinates: [  0.250000000000000,  0.750000000000000,  0.997914730000000 ]    mass: 173.054000    reduced_to: 2  - symbol: Yb # 11    coordinates: [  0.750000000000000,  0.750000000000000,  0.002085270000000 ]    mass: 173.054000    reduced_to: 3  - symbol: Yb # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 173.054000    reduced_to: 4  - symbol: Yb # 13    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 173.054000    reduced_to: 5  - symbol: Yb # 14    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 173.054000    reduced_to: 6  - symbol: Yb # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.247914730000000 ]    mass: 173.054000    reduced_to: 7  - symbol: Yb # 16    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 173.054000    reduced_to: 8  - symbol: Yb # 17    coordinates: [  0.000000000000000,  0.500000000000000,  0.252085270000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 18    coordinates: [  0.750000000000000,  0.250000000000000,  0.997914730000000 ]    mass: 173.054000    reduced_to: 2  - symbol: Yb # 19    coordinates: [  0.250000000000000,  0.250000000000000,  0.002085270000000 ]    mass: 173.054000    reduced_to: 3  - symbol: Yb # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 173.054000    reduced_to: 4  - symbol: Yb # 21    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 173.054000    reduced_to: 5  - symbol: Yb # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 173.054000    reduced_to: 6  - symbol: Yb # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.247914730000000 ]    mass: 173.054000    reduced_to: 7  - symbol: Yb # 24    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 173.054000    reduced_to: 8  - symbol: Yb # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.752085270000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 26    coordinates: [  0.750000000000000,  0.750000000000000,  0.497914730000000 ]    mass: 173.054000    reduced_to: 2  - symbol: Yb # 27    coordinates: [  0.250000000000000,  0.750000000000000,  0.502085270000000 ]    mass: 173.054000    reduced_to: 3  - symbol: Yb # 28    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 173.054000    reduced_to: 4  - symbol: Yb # 29    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 173.054000    reduced_to: 5  - symbol: Yb # 30    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 173.054000    reduced_to: 6  - symbol: Yb # 31    coordinates: [  0.500000000000000,  0.000000000000000,  0.747914730000000 ]    mass: 173.054000    reduced_to: 7  - symbol: Yb # 32    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 173.054000    reduced_to: 8  - symbol: Ga # 33    coordinates: [  0.500239100000000,  0.364838020000000,  0.625598140000000 ]    mass: 69.723000    reduced_to: 33  - symbol: Ga # 34    coordinates: [  0.960198150000000,  0.319588950000000,  0.624738370000000 ]    mass: 69.723000    reduced_to: 34  - symbol: Ga # 35    coordinates: [  0.999760900000000,  0.135161980000000,  0.625598140000000 ]    mass: 69.723000    reduced_to: 35  - symbol: Ga # 36    coordinates: [  0.789801850000000,  0.430411050000000,  0.625261630000000 ]    mass: 69.723000    reduced_to: 36  - symbol: Ga # 37    coordinates: [  0.710198150000000,  0.430411050000000,  0.874738370000000 ]    mass: 69.723000    reduced_to: 37  - symbol: Ga # 38    coordinates: [  0.750239100000000,  0.385161980000000,  0.375598140000000 ]    mass: 69.723000    reduced_to: 38  - symbol: Ga # 39    coordinates: [  0.750239100000000,  0.614838020000000,  0.624401860000000 ]    mass: 69.723000    reduced_to: 39  - symbol: Ga # 40    coordinates: [  0.249760900000000,  0.614838020000000,  0.375598140000000 ]    mass: 69.723000    reduced_to: 40  - symbol: Ga # 41    coordinates: [  0.039801850000000,  0.680411050000000,  0.624738370000000 ]    mass: 69.723000    reduced_to: 41  - symbol: Ga # 42    coordinates: [  0.789801850000000,  0.069588950000000,  0.874738370000000 ]    mass: 69.723000    reduced_to: 42  - symbol: Ga # 43    coordinates: [  0.500239100000000,  0.135161980000000,  0.874401860000000 ]    mass: 69.723000    reduced_to: 43  - symbol: Ga # 44    coordinates: [  0.960198150000000,  0.680411050000000,  0.375261630000000 ]    mass: 69.723000    reduced_to: 44  - symbol: Ga # 45    coordinates: [  0.710198150000000,  0.069588950000000,  0.625261630000000 ]    mass: 69.723000    reduced_to: 45  - symbol: Ga # 46    coordinates: [  0.249760900000000,  0.385161980000000,  0.624401860000000 ]    mass: 69.723000    reduced_to: 46  - symbol: Ga # 47    coordinates: [  0.999760900000000,  0.364838020000000,  0.874401860000000 ]    mass: 69.723000    reduced_to: 47  - symbol: Ga # 48    coordinates: [  0.039801850000000,  0.319588950000000,  0.375261630000000 ]    mass: 69.723000    reduced_to: 48  - symbol: Ga # 49    coordinates: [  0.500239100000000,  0.864838020000000,  0.125598140000000 ]    mass: 69.723000    reduced_to: 33  - symbol: Ga # 50    coordinates: [  0.960198150000000,  0.819588950000000,  0.124738370000000 ]    mass: 69.723000    reduced_to: 34  - symbol: Ga # 51    coordinates: [  0.999760900000000,  0.635161980000000,  0.125598140000000 ]    mass: 69.723000    reduced_to: 35  - symbol: Ga # 52    coordinates: [  0.789801850000000,  0.930411050000000,  0.125261630000000 ]    mass: 69.723000    reduced_to: 36  - symbol: Ga # 53    coordinates: [  0.710198150000000,  0.930411050000000,  0.374738370000000 ]    mass: 69.723000    reduced_to: 37  - symbol: Ga # 54    coordinates: [  0.750239100000000,  0.885161980000000,  0.875598140000000 ]    mass: 69.723000    reduced_to: 38  - symbol: Ga # 55    coordinates: [  0.750239100000000,  0.114838020000000,  0.124401860000000 ]    mass: 69.723000    reduced_to: 39  - symbol: Ga # 56    coordinates: [  0.249760900000000,  0.114838020000000,  0.875598140000000 ]    mass: 69.723000    reduced_to: 40  - symbol: Ga # 57    coordinates: [  0.039801850000000,  0.180411050000000,  0.124738370000000 ]    mass: 69.723000    reduced_to: 41  - symbol: Ga # 58    coordinates: [  0.789801850000000,  0.569588950000000,  0.374738370000000 ]    mass: 69.723000    reduced_to: 42  - symbol: Ga # 59    coordinates: [  0.500239100000000,  0.635161980000000,  0.374401860000000 ]    mass: 69.723000    reduced_to: 43  - symbol: Ga # 60    coordinates: [  0.960198150000000,  0.180411050000000,  0.875261630000000 ]    mass: 69.723000    reduced_to: 44  - symbol: Ga # 61    coordinates: [  0.710198150000000,  0.569588950000000,  0.125261630000000 ]    mass: 69.723000    reduced_to: 45  - symbol: Ga # 62    coordinates: [  0.249760900000000,  0.885161980000000,  0.124401860000000 ]    mass: 69.723000    reduced_to: 46  - symbol: Ga # 63    coordinates: [  0.999760900000000,  0.864838020000000,  0.374401860000000 ]    mass: 69.723000    reduced_to: 47  - symbol: Ga # 64    coordinates: [  0.039801850000000,  0.819588950000000,  0.875261630000000 ]    mass: 69.723000    reduced_to: 48  - symbol: Ga # 65    coordinates: [  0.000239100000000,  0.364838020000000,  0.125598140000000 ]    mass: 69.723000    reduced_to: 33  - symbol: Ga # 66    coordinates: [  0.460198150000000,  0.319588950000000,  0.124738370000000 ]    mass: 69.723000    reduced_to: 34  - symbol: Ga # 67    coordinates: [  0.499760900000000,  0.135161980000000,  0.125598140000000 ]    mass: 69.723000    reduced_to: 35  - symbol: Ga # 68    coordinates: [  0.289801850000000,  0.430411050000000,  0.125261630000000 ]    mass: 69.723000    reduced_to: 36  - symbol: Ga # 69    coordinates: [  0.210198150000000,  0.430411050000000,  0.374738370000000 ]    mass: 69.723000    reduced_to: 37  - symbol: Ga # 70    coordinates: [  0.250239100000000,  0.385161980000000,  0.875598140000000 ]    mass: 69.723000    reduced_to: 38  - symbol: Ga # 71    coordinates: [  0.250239100000000,  0.614838020000000,  0.124401860000000 ]    mass: 69.723000    reduced_to: 39  - symbol: Ga # 72    coordinates: [  0.749760900000000,  0.614838020000000,  0.875598140000000 ]    mass: 69.723000    reduced_to: 40  - symbol: Ga # 73    coordinates: [  0.539801850000000,  0.680411050000000,  0.124738370000000 ]    mass: 69.723000    reduced_to: 41  - symbol: Ga # 74    coordinates: [  0.289801850000000,  0.069588950000000,  0.374738370000000 ]    mass: 69.723000    reduced_to: 42  - symbol: Ga # 75    coordinates: [  0.000239100000000,  0.135161980000000,  0.374401860000000 ]    mass: 69.723000    reduced_to: 43  - symbol: Ga # 76    coordinates: [  0.460198150000000,  0.680411050000000,  0.875261630000000 ]    mass: 69.723000    reduced_to: 44  - 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