# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ad3b14d5-8d85-4223-abd5-c3cf2ad3205d/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 MoS2 / R3m (160) / materials id 1434](https://mdr.nims.go.jp/datasets/be61c56a-9817-4dfb-aa82-e261fcd3accb)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "R3m"  number: 160  Hall_symbol: "R 3 -2\""primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   4,   0,   0 ]- [   0,   4,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     1.569910046666668,     0.906387986666666,     6.228075879999993 ] # a  - [    -1.569910043333332,     0.906387986666666,     6.228075879999993 ] # b  - [    -0.000000003333332,    -1.812775973333334,     6.228075879999993 ] # c  points:  - symbol: S  # 1    coordinates: [  0.416451350000000,  0.416451360000000,  0.416451350000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.249782280000000,  0.249782280000001,  0.249782280000000 ]    mass: 32.065000  - symbol: Mo # 3    coordinates: [  0.999766350000000,  0.999766340000001,  0.999766350000000 ]    mass: 95.960000  reciprocal_lattice: # without 2pi  - [     0.318489585815728,     0.183880047603879,     0.053521077738271 ] # a*  - [    -0.318489585815727,     0.183880048775157,     0.053521077738272 ] # b*  - [    -0.000000000000000,    -0.367760096379036,     0.053521077738271 ] # c*unit_cell:  lattice:  - [     3.139820090000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.569910040000000,     2.719163960000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.684227640000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.083118020000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.249782280000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.416451360000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.583115610000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.749784690000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.916448950000000 ]    mass: 32.065000    reduced_to: 2  - symbol: Mo # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.333099680000000 ]    mass: 95.960000    reduced_to: 7  - symbol: Mo # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.666433010000000 ]    mass: 95.960000    reduced_to: 7  - symbol: Mo # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.999766350000000 ]    mass: 95.960000    reduced_to: 7supercell:  lattice:  - [    12.559280360000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.279640160000000,    10.876655840000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.684227640000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.083333332500000,  0.166666667500000,  0.083118020000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.333333332500000,  0.166666667500000,  0.083118020000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.583333332500000,  0.166666667500000,  0.083118020000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.833333332500000,  0.166666667500000,  0.083118020000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 5    coordinates: [  0.083333332500000,  0.416666667500000,  0.083118020000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.333333332500000,  0.416666667500000,  0.083118020000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 7    coordinates: [  0.583333332500000,  0.416666667500000,  0.083118020000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 8    coordinates: [  0.833333332500000,  0.416666667500000,  0.083118020000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 9    coordinates: [  0.083333332500000,  0.666666667500000,  0.083118020000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 10    coordinates: [  0.333333332500000,  0.666666667500000,  0.083118020000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 11    coordinates: [  0.583333332500000,  0.666666667500000,  0.083118020000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 12    coordinates: [  0.833333332500000,  0.666666667500000,  0.083118020000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 13    coordinates: [  0.083333332500000,  0.916666667500000,  0.083118020000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 14    coordinates: [  0.333333332500000,  0.916666667500000,  0.083118020000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 15    coordinates: [  0.583333332500000,  0.916666667500000,  0.083118020000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 16    coordinates: [  0.833333332500000,  0.916666667500000,  0.083118020000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.249782280000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.250000000000000,  0.000000000000000,  0.249782280000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.249782280000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 20    coordinates: [  0.750000000000000,  0.000000000000000,  0.249782280000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 21    coordinates: [  0.000000000000000,  0.250000000000000,  0.249782280000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 22    coordinates: [  0.250000000000000,  0.250000000000000,  0.249782280000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 23    coordinates: [  0.500000000000000,  0.250000000000000,  0.249782280000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 24    coordinates: [  0.750000000000000,  0.250000000000000,  0.249782280000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 25    coordinates: [  0.000000000000000,  0.500000000000000,  0.249782280000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 26    coordinates: [  0.250000000000000,  0.500000000000000,  0.249782280000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 27    coordinates: [  0.500000000000000,  0.500000000000000,  0.249782280000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 28    coordinates: [  0.750000000000000,  0.500000000000000,  0.249782280000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 29    coordinates: [  0.000000000000000,  0.750000000000000,  0.249782280000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 30    coordinates: [  0.250000000000000,  0.750000000000000,  0.249782280000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 31    coordinates: [  0.500000000000000,  0.750000000000000,  0.249782280000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.249782280000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.416451360000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 34    coordinates: [  0.250000000000000,  0.000000000000000,  0.416451360000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.416451360000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 36    coordinates: [  0.750000000000000,  0.000000000000000,  0.416451360000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 37    coordinates: [  0.000000000000000,  0.250000000000000,  0.416451360000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 38    coordinates: [  0.250000000000000,  0.250000000000000,  0.416451360000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 39    coordinates: [  0.500000000000000,  0.250000000000000,  0.416451360000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 40    coordinates: [  0.750000000000000,  0.250000000000000,  0.416451360000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 41    coordinates: [  0.000000000000000,  0.500000000000000,  0.416451360000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 42    coordinates: [  0.250000000000000,  0.500000000000000,  0.416451360000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 43    coordinates: [  0.500000000000000,  0.500000000000000,  0.416451360000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 44    coordinates: [  0.750000000000000,  0.500000000000000,  0.416451360000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 45    coordinates: [  0.000000000000000,  0.750000000000000,  0.416451360000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 46    coordinates: [  0.250000000000000,  0.750000000000000,  0.416451360000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 47    coordinates: [  0.500000000000000,  0.750000000000000,  0.416451360000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 48    coordinates: [  0.750000000000000,  0.750000000000000,  0.416451360000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 49    coordinates: [  0.166666667500000,  0.083333332500000,  0.583115610000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 50    coordinates: [  0.416666667500000,  0.083333332500000,  0.583115610000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 51    coordinates: [  0.666666667500000,  0.083333332500000,  0.583115610000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 52    coordinates: [  0.916666667500000,  0.083333332500000,  0.583115610000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 53    coordinates: [  0.166666667500000,  0.333333332500000,  0.583115610000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 54    coordinates: [  0.416666667500000,  0.333333332500000,  0.583115610000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 55    coordinates: [  0.666666667500000,  0.333333332500000,  0.583115610000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 56    coordinates: [  0.916666667500000,  0.333333332500000,  0.583115610000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 57    coordinates: [  0.166666667500000,  0.583333332500000,  0.583115610000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 58    coordinates: [  0.416666667500000,  0.583333332500000,  0.583115610000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 59    coordinates: [  0.666666667500000,  0.583333332500000,  0.583115610000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 60    coordinates: [  0.916666667500000,  0.583333332500000,  0.583115610000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 61    coordinates: [  0.166666667500000,  0.833333332500000,  0.583115610000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 62    coordinates: [  0.416666667500000,  0.833333332500000,  0.583115610000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 63    coordinates: [  0.666666667500000,  0.833333332500000,  0.583115610000000 ]    mass: 32.065000    reduced_to: 17  - 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symbol: S  # 96    coordinates: [  0.833333332500000,  0.916666667500000,  0.916448950000000 ]    mass: 32.065000    reduced_to: 17  - symbol: Mo # 97    coordinates: [  0.166666667500000,  0.083333332500000,  0.333099680000000 ]    mass: 95.960000    reduced_to: 97  - symbol: Mo # 98    coordinates: [  0.416666667500000,  0.083333332500000,  0.333099680000000 ]    mass: 95.960000    reduced_to: 97  - symbol: Mo # 99    coordinates: [  0.666666667500000,  0.083333332500000,  0.333099680000000 ]    mass: 95.960000    reduced_to: 97  - symbol: Mo # 100    coordinates: [  0.916666667500000,  0.083333332500000,  0.333099680000000 ]    mass: 95.960000    reduced_to: 97  - symbol: Mo # 101    coordinates: [  0.166666667500000,  0.333333332500000,  0.333099680000000 ]    mass: 95.960000    reduced_to: 97  - symbol: Mo # 102    coordinates: [  0.416666667500000,  0.333333332500000,  0.333099680000000 ]    mass: 95.960000    reduced_to: 97  - symbol: Mo # 103    coordinates: [  0.666666667500000,  0.333333332500000,  0.333099680000000 ]    mass: 95.960000    reduced_to: 97  - symbol: Mo # 104    coordinates: [  0.916666667500000,  0.333333332500000,  0.333099680000000 ]    mass: 95.960000    reduced_to: 97  - symbol: Mo # 105    coordinates: [  0.166666667500000,  0.583333332500000,  0.333099680000000 ]    mass: 95.960000    reduced_to: 97  - symbol: Mo # 106    coordinates: [  0.416666667500000,  0.583333332500000,  0.333099680000000 ]    mass: 95.960000    reduced_to: 97  - symbol: Mo # 107    coordinates: [  0.666666667500000,  0.583333332500000,  0.333099680000000 ]    mass: 95.960000    reduced_to: 97  - symbol: Mo # 108    coordinates: [  0.916666667500000,  0.583333332500000,  0.333099680000000 ]    mass: 95.960000    reduced_to: 97  - symbol: Mo # 109    coordinates: [  0.166666667500000,  0.833333332500000,  0.333099680000000 ]    mass: 95.960000    reduced_to: 97  - symbol: Mo # 110    coordinates: [  0.416666667500000,  0.833333332500000,  0.333099680000000 ]    mass: 95.960000    reduced_to: 97  - symbol: Mo # 111    coordinates: [  0.666666667500000,  0.833333332500000,  0.333099680000000 ]    mass: 95.960000    reduced_to: 97  - 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symbol: Mo # 136    coordinates: [  0.750000000000000,  0.250000000000000,  0.999766350000000 ]    mass: 95.960000    reduced_to: 97  - symbol: Mo # 137    coordinates: [  0.000000000000000,  0.500000000000000,  0.999766350000000 ]    mass: 95.960000    reduced_to: 97  - symbol: Mo # 138    coordinates: [  0.250000000000000,  0.500000000000000,  0.999766350000000 ]    mass: 95.960000    reduced_to: 97  - symbol: Mo # 139    coordinates: [  0.500000000000000,  0.500000000000000,  0.999766350000000 ]    mass: 95.960000    reduced_to: 97  - symbol: Mo # 140    coordinates: [  0.750000000000000,  0.500000000000000,  0.999766350000000 ]    mass: 95.960000    reduced_to: 97  - symbol: Mo # 141    coordinates: [  0.000000000000000,  0.750000000000000,  0.999766350000000 ]    mass: 95.960000    reduced_to: 97  - symbol: Mo # 142    coordinates: [  0.250000000000000,  0.750000000000000,  0.999766350000000 ]    mass: 95.960000    reduced_to: 97  - symbol: Mo # 143    coordinates: [  0.500000000000000,  0.750000000000000,  0.999766350000000 ]    mass: 95.960000    reduced_to: 97  - symbol: Mo # 144    coordinates: [  0.750000000000000,  0.750000000000000,  0.999766350000000 ]    mass: 95.960000    reduced_to: 97born_effective_charge:- # 1 (S)  - [  0.525769660000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.525769660000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.273610870000000 ]- # 2 (S)  - [  0.536671800000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.536671800000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.345314100000000 ]- # 3 (Mo)  - [ -1.062441470000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -1.062441470000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -0.618924970000000 ]dielectric_constant:  - [ 14.660142499999999,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, 14.660142499999999,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  6.453878840000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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