# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/68f0efe2-75e8-4f8f-914c-0e6b8ad6828a/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 InP / P6_3mc (186) / materials id 966800](https://mdr.nims.go.jp/datasets/2ae0b6df-a3c5-4ff4-bde4-a2168f4e5bda)

## 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: "P6_3mc"  number: 186  Hall_symbol: "P 6c -2c"supercell_matrix:- [   4,   0,   0 ]- [   0,   4,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.142244270000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.071122140000000,     3.587288770000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.798312730000000 ] # c  points:  - symbol: In # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.000242540000000 ]    mass: 114.818000  - symbol: In # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.500242540000000 ]    mass: 114.818000  - symbol: P  # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.374758460000000 ]    mass: 30.973762  - symbol: P  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.874758460000000 ]    mass: 30.973762  reciprocal_lattice: # without 2pi  - [     0.241415024034785,     0.139381029313421,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.278762057953868,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.147095321988814 ] # c*unit_cell:  lattice:  - [     4.142244270000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.071122140000000,     3.587288770000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.798312730000000 ] # c  points:  - symbol: In # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.000242540000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.500242540000000 ]    mass: 114.818000    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.374758460000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.874758460000000 ]    mass: 30.973762    reduced_to: 4supercell:  lattice:  - [    16.568977080000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -8.284488560000000,    14.349155079999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.596625460000000 ] # c  points:  - symbol: In # 1    coordinates: [  0.083333332500000,  0.166666667500000,  0.000121270000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 2    coordinates: [  0.333333332500000,  0.166666667500000,  0.000121270000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 3    coordinates: [  0.583333332500000,  0.166666667500000,  0.000121270000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 4    coordinates: [  0.833333332500000,  0.166666667500000,  0.000121270000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 5    coordinates: [  0.083333332500000,  0.416666667500000,  0.000121270000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 6    coordinates: [  0.333333332500000,  0.416666667500000,  0.000121270000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 7    coordinates: [  0.583333332500000,  0.416666667500000,  0.000121270000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 8    coordinates: [  0.833333332500000,  0.416666667500000,  0.000121270000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 9    coordinates: [  0.083333332500000,  0.666666667500000,  0.000121270000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 10    coordinates: [  0.333333332500000,  0.666666667500000,  0.000121270000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 11    coordinates: [  0.583333332500000,  0.666666667500000,  0.000121270000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 12    coordinates: [  0.833333332500000,  0.666666667500000,  0.000121270000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 13    coordinates: [  0.083333332500000,  0.916666667500000,  0.000121270000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 14    coordinates: [  0.333333332500000,  0.916666667500000,  0.000121270000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 15    coordinates: [  0.583333332500000,  0.916666667500000,  0.000121270000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 16    coordinates: [  0.833333332500000,  0.916666667500000,  0.000121270000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 17    coordinates: [  0.083333332500000,  0.166666667500000,  0.500121270000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 18    coordinates: [  0.333333332500000,  0.166666667500000,  0.500121270000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 19    coordinates: [  0.583333332500000,  0.166666667500000,  0.500121270000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 20    coordinates: [  0.833333332500000,  0.166666667500000,  0.500121270000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 21    coordinates: [  0.083333332500000,  0.416666667500000,  0.500121270000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 22    coordinates: [  0.333333332500000,  0.416666667500000,  0.500121270000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 23    coordinates: [  0.583333332500000,  0.416666667500000,  0.500121270000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 24    coordinates: [  0.833333332500000,  0.416666667500000,  0.500121270000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 25    coordinates: [  0.083333332500000,  0.666666667500000,  0.500121270000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 26    coordinates: [  0.333333332500000,  0.666666667500000,  0.500121270000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 27    coordinates: [  0.583333332500000,  0.666666667500000,  0.500121270000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 28    coordinates: [  0.833333332500000,  0.666666667500000,  0.500121270000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 29    coordinates: [  0.083333332500000,  0.916666667500000,  0.500121270000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 30    coordinates: [  0.333333332500000,  0.916666667500000,  0.500121270000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 31    coordinates: [  0.583333332500000,  0.916666667500000,  0.500121270000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 32    coordinates: [  0.833333332500000,  0.916666667500000,  0.500121270000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 33    coordinates: [  0.166666667500000,  0.083333332500000,  0.250121270000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 34    coordinates: [  0.416666667500000,  0.083333332500000,  0.250121270000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 35    coordinates: [  0.666666667500000,  0.083333332500000,  0.250121270000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 36    coordinates: [  0.916666667500000,  0.083333332500000,  0.250121270000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 37    coordinates: [  0.166666667500000,  0.333333332500000,  0.250121270000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 38    coordinates: [  0.416666667500000,  0.333333332500000,  0.250121270000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 39    coordinates: [  0.666666667500000,  0.333333332500000,  0.250121270000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 40    coordinates: [  0.916666667500000,  0.333333332500000,  0.250121270000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 41    coordinates: [  0.166666667500000,  0.583333332500000,  0.250121270000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 42    coordinates: [  0.416666667500000,  0.583333332500000,  0.250121270000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 43    coordinates: [  0.666666667500000,  0.583333332500000,  0.250121270000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 44    coordinates: [  0.916666667500000,  0.583333332500000,  0.250121270000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 45    coordinates: [  0.166666667500000,  0.833333332500000,  0.250121270000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 46    coordinates: [  0.416666667500000,  0.833333332500000,  0.250121270000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 47    coordinates: [  0.666666667500000,  0.833333332500000,  0.250121270000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 48    coordinates: [  0.916666667500000,  0.833333332500000,  0.250121270000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 49    coordinates: [  0.166666667500000,  0.083333332500000,  0.750121270000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 50    coordinates: [  0.416666667500000,  0.083333332500000,  0.750121270000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 51    coordinates: [  0.666666667500000,  0.083333332500000,  0.750121270000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 52    coordinates: [  0.916666667500000,  0.083333332500000,  0.750121270000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 53    coordinates: [  0.166666667500000,  0.333333332500000,  0.750121270000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 54    coordinates: [  0.416666667500000,  0.333333332500000,  0.750121270000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 55    coordinates: [  0.666666667500000,  0.333333332500000,  0.750121270000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 56    coordinates: [  0.916666667500000,  0.333333332500000,  0.750121270000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 57    coordinates: [  0.166666667500000,  0.583333332500000,  0.750121270000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 58    coordinates: [  0.416666667500000,  0.583333332500000,  0.750121270000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 59    coordinates: [  0.666666667500000,  0.583333332500000,  0.750121270000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 60    coordinates: [  0.916666667500000,  0.583333332500000,  0.750121270000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 61    coordinates: [  0.166666667500000,  0.833333332500000,  0.750121270000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 62    coordinates: [  0.416666667500000,  0.833333332500000,  0.750121270000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 63    coordinates: [  0.666666667500000,  0.833333332500000,  0.750121270000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 64    coordinates: [  0.916666667500000,  0.833333332500000,  0.750121270000000 ]    mass: 114.818000    reduced_to: 33  - symbol: P  # 65    coordinates: [  0.083333332500000,  0.166666667500000,  0.187379230000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 66    coordinates: [  0.333333332500000,  0.166666667500000,  0.187379230000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 67    coordinates: [  0.583333332500000,  0.166666667500000,  0.187379230000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 68    coordinates: [  0.833333332500000,  0.166666667500000,  0.187379230000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 69    coordinates: [  0.083333332500000,  0.416666667500000,  0.187379230000000 ]    mass: 30.973762    reduced_to: 65  - 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symbol: P  # 94    coordinates: [  0.333333332500000,  0.916666667500000,  0.687379230000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 95    coordinates: [  0.583333332500000,  0.916666667500000,  0.687379230000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 96    coordinates: [  0.833333332500000,  0.916666667500000,  0.687379230000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 97    coordinates: [  0.166666667500000,  0.083333332500000,  0.437379230000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 98    coordinates: [  0.416666667500000,  0.083333332500000,  0.437379230000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 99    coordinates: [  0.666666667500000,  0.083333332500000,  0.437379230000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 100    coordinates: [  0.916666667500000,  0.083333332500000,  0.437379230000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 101    coordinates: [  0.166666667500000,  0.333333332500000,  0.437379230000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 102    coordinates: [  0.416666667500000,  0.333333332500000,  0.437379230000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 103    coordinates: [  0.666666667500000,  0.333333332500000,  0.437379230000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 104    coordinates: [  0.916666667500000,  0.333333332500000,  0.437379230000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 105    coordinates: [  0.166666667500000,  0.583333332500000,  0.437379230000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 106    coordinates: [  0.416666667500000,  0.583333332500000,  0.437379230000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 107    coordinates: [  0.666666667500000,  0.583333332500000,  0.437379230000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 108    coordinates: [  0.916666667500000,  0.583333332500000,  0.437379230000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 109    coordinates: [  0.166666667500000,  0.833333332500000,  0.437379230000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 110    coordinates: [  0.416666667500000,  0.833333332500000,  0.437379230000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 111    coordinates: [  0.666666667500000,  0.833333332500000,  0.437379230000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 112    coordinates: [  0.916666667500000,  0.833333332500000,  0.437379230000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 113    coordinates: [  0.166666667500000,  0.083333332500000,  0.937379230000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 114    coordinates: [  0.416666667500000,  0.083333332500000,  0.937379230000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 115    coordinates: [  0.666666667500000,  0.083333332500000,  0.937379230000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 116    coordinates: [  0.916666667500000,  0.083333332500000,  0.937379230000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 117    coordinates: [  0.166666667500000,  0.333333332500000,  0.937379230000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 118    coordinates: [  0.416666667500000,  0.333333332500000,  0.937379230000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 119    coordinates: [  0.666666667500000,  0.333333332500000,  0.937379230000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 120    coordinates: [  0.916666667500000,  0.333333332500000,  0.937379230000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 121    coordinates: [  0.166666667500000,  0.583333332500000,  0.937379230000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 122    coordinates: [  0.416666667500000,  0.583333332500000,  0.937379230000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 123    coordinates: [  0.666666667500000,  0.583333332500000,  0.937379230000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 124    coordinates: [  0.916666667500000,  0.583333332500000,  0.937379230000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 125    coordinates: [  0.166666667500000,  0.833333332500000,  0.937379230000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 126    coordinates: [  0.416666667500000,  0.833333332500000,  0.937379230000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 127    coordinates: [  0.666666667500000,  0.833333332500000,  0.937379230000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 128    coordinates: [  0.916666667500000,  0.833333332500000,  0.937379230000000 ]    mass: 30.973762    reduced_to: 97born_effective_charge:- # 1 (In)  - [  2.573823620000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.573823620000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.800945100000000 ]- # 2 (In)  - [  2.573823620000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.573823620000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.800945100000000 ]- # 3 (P)  - [ -2.573823620000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.573823620000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.800945100000000 ]- # 4 (P)  - 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