# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b35a1fe7-a3b8-4cb3-bded-cc1d2f03b6d7/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 InCl / P2_13 (198) / materials id 23276](https://mdr.nims.go.jp/datasets/f5de7af2-7a24-43a2-a222-0648d20d3c15)

## 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: "P2_13"  number: 198  Hall_symbol: "P 2ac 2ab 3"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    12.007906419999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.007906419999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.007906419999999 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.445755360000000,  0.498490030000000,  0.801504110000000 ]    mass: 35.453000  - symbol: Cl # 2    coordinates: [  0.801504110000000,  0.445755360000000,  0.498490030000000 ]    mass: 35.453000  - symbol: Cl # 3    coordinates: [  0.498490030000000,  0.801504110000000,  0.445755360000000 ]    mass: 35.453000  - symbol: Cl # 4    coordinates: [  0.001509970000000,  0.198495890000000,  0.945755360000000 ]    mass: 35.453000  - symbol: Cl # 5    coordinates: [  0.301504110000000,  0.054244640000000,  0.501509970000000 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.501509970000000,  0.301504110000000,  0.054244640000000 ]    mass: 35.453000  - symbol: Cl # 7    coordinates: [  0.698495890000000,  0.554244640000000,  0.998490030000000 ]    mass: 35.453000  - symbol: Cl # 8    coordinates: [  0.198495890000000,  0.945755360000000,  0.001509970000000 ]    mass: 35.453000  - symbol: Cl # 9    coordinates: [  0.998490030000000,  0.698495890000000,  0.554244640000000 ]    mass: 35.453000  - symbol: Cl # 10    coordinates: [  0.945755360000000,  0.001509970000000,  0.198495890000000 ]    mass: 35.453000  - symbol: Cl # 11    coordinates: [  0.554244640000000,  0.998490030000000,  0.698495890000000 ]    mass: 35.453000  - symbol: Cl # 12    coordinates: [  0.054244640000000,  0.501509970000000,  0.301504110000000 ]    mass: 35.453000  - symbol: Cl # 13    coordinates: [  0.558563510000000,  0.491273370000000,  0.302351430000000 ]    mass: 35.453000  - symbol: Cl # 14    coordinates: [  0.302351430000000,  0.558563510000000,  0.491273370000000 ]    mass: 35.453000  - symbol: Cl # 15    coordinates: [  0.491273370000000,  0.302351430000000,  0.558563510000000 ]    mass: 35.453000  - symbol: Cl # 16    coordinates: [  0.008726630000000,  0.697648570000000,  0.058563510000000 ]    mass: 35.453000  - symbol: Cl # 17    coordinates: [  0.802351430000000,  0.941436490000000,  0.508726630000000 ]    mass: 35.453000  - symbol: Cl # 18    coordinates: [  0.508726630000000,  0.802351430000000,  0.941436490000000 ]    mass: 35.453000  - symbol: Cl # 19    coordinates: [  0.197648570000000,  0.441436490000000,  0.991273370000000 ]    mass: 35.453000  - symbol: Cl # 20    coordinates: [  0.697648570000000,  0.058563510000000,  0.008726630000000 ]    mass: 35.453000  - symbol: Cl # 21    coordinates: [  0.991273370000000,  0.197648570000000,  0.441436490000000 ]    mass: 35.453000  - symbol: Cl # 22    coordinates: [  0.058563510000000,  0.008726630000000,  0.697648570000000 ]    mass: 35.453000  - symbol: Cl # 23    coordinates: [  0.441436490000000,  0.991273370000000,  0.197648570000000 ]    mass: 35.453000  - symbol: Cl # 24    coordinates: [  0.941436490000000,  0.508726630000000,  0.802351430000000 ]    mass: 35.453000  - symbol: Cl # 25    coordinates: [  0.706954780000000,  0.706954780000000,  0.706954780000000 ]    mass: 35.453000  - symbol: Cl # 26    coordinates: [  0.793045220000000,  0.293045220000000,  0.206954780000000 ]    mass: 35.453000  - symbol: Cl # 27    coordinates: [  0.206954780000000,  0.793045220000000,  0.293045220000000 ]    mass: 35.453000  - symbol: Cl # 28    coordinates: [  0.293045220000000,  0.206954780000000,  0.793045220000000 ]    mass: 35.453000  - symbol: Cl # 29    coordinates: [  0.300052650000000,  0.300052650000000,  0.300052650000000 ]    mass: 35.453000  - symbol: Cl # 30    coordinates: [  0.199947350000000,  0.699947350000000,  0.800052650000000 ]    mass: 35.453000  - symbol: Cl # 31    coordinates: [  0.800052650000000,  0.199947350000000,  0.699947350000000 ]    mass: 35.453000  - symbol: Cl # 32    coordinates: [  0.699947350000000,  0.800052650000000,  0.199947350000000 ]    mass: 35.453000  - symbol: In # 33    coordinates: [  0.747895310000000,  0.713850180000000,  0.467608820000000 ]    mass: 114.818000  - symbol: In # 34    coordinates: [  0.467608820000000,  0.747895310000000,  0.713850180000000 ]    mass: 114.818000  - symbol: In # 35    coordinates: [  0.713850180000000,  0.467608820000000,  0.747895310000000 ]    mass: 114.818000  - symbol: In # 36    coordinates: [  0.786149820000000,  0.532391180000000,  0.247895310000000 ]    mass: 114.818000  - symbol: In # 37    coordinates: [  0.967608820000000,  0.752104690000000,  0.286149820000000 ]    mass: 114.818000  - symbol: In # 38    coordinates: [  0.286149820000000,  0.967608820000000,  0.752104690000000 ]    mass: 114.818000  - symbol: In # 39    coordinates: [  0.032391180000000,  0.252104690000000,  0.213850180000000 ]    mass: 114.818000  - symbol: In # 40    coordinates: [  0.532391180000000,  0.247895310000000,  0.786149820000000 ]    mass: 114.818000  - symbol: In # 41    coordinates: [  0.213850180000000,  0.032391180000000,  0.252104690000000 ]    mass: 114.818000  - symbol: In # 42    coordinates: [  0.247895310000000,  0.786149820000000,  0.532391180000000 ]    mass: 114.818000  - symbol: In # 43    coordinates: [  0.252104690000000,  0.213850180000000,  0.032391180000000 ]    mass: 114.818000  - symbol: In # 44    coordinates: [  0.752104690000000,  0.286149820000000,  0.967608820000000 ]    mass: 114.818000  - symbol: In # 45    coordinates: [  0.251386410000000,  0.283638150000000,  0.533878700000000 ]    mass: 114.818000  - symbol: In # 46    coordinates: [  0.533878700000000,  0.251386410000000,  0.283638150000000 ]    mass: 114.818000  - symbol: In # 47    coordinates: [  0.283638150000000,  0.533878700000000,  0.251386410000000 ]    mass: 114.818000  - symbol: In # 48    coordinates: [  0.216361850000000,  0.466121300000000,  0.751386410000000 ]    mass: 114.818000  - symbol: In # 49    coordinates: [  0.033878700000000,  0.248613590000000,  0.716361850000000 ]    mass: 114.818000  - symbol: In # 50    coordinates: [  0.716361850000000,  0.033878700000000,  0.248613590000000 ]    mass: 114.818000  - symbol: In # 51    coordinates: [  0.966121300000000,  0.748613590000000,  0.783638150000000 ]    mass: 114.818000  - symbol: In # 52    coordinates: [  0.466121300000000,  0.751386410000000,  0.216361850000000 ]    mass: 114.818000  - symbol: In # 53    coordinates: [  0.783638150000000,  0.966121300000000,  0.748613590000000 ]    mass: 114.818000  - symbol: In # 54    coordinates: [  0.751386410000000,  0.216361850000000,  0.466121300000000 ]    mass: 114.818000  - symbol: In # 55    coordinates: [  0.748613590000000,  0.783638150000000,  0.966121300000000 ]    mass: 114.818000  - symbol: In # 56    coordinates: [  0.248613590000000,  0.716361850000000,  0.033878700000000 ]    mass: 114.818000  - symbol: In # 57    coordinates: [  0.535014200000000,  0.535014200000000,  0.535014200000000 ]    mass: 114.818000  - symbol: In # 58    coordinates: [  0.964985800000000,  0.464985800000000,  0.035014200000000 ]    mass: 114.818000  - symbol: In # 59    coordinates: [  0.035014200000000,  0.964985800000000,  0.464985800000000 ]    mass: 114.818000  - symbol: In # 60    coordinates: [  0.464985800000000,  0.035014200000000,  0.964985800000000 ]    mass: 114.818000  - symbol: In # 61    coordinates: [  0.963907890000000,  0.963907890000000,  0.963907890000000 ]    mass: 114.818000  - symbol: In # 62    coordinates: [  0.536092110000000,  0.036092110000000,  0.463907890000000 ]    mass: 114.818000  - symbol: In # 63    coordinates: [  0.463907890000000,  0.536092110000000,  0.036092110000000 ]    mass: 114.818000  - symbol: In # 64    coordinates: [  0.036092110000000,  0.463907890000000,  0.536092110000000 ]    mass: 114.818000  reciprocal_lattice: # without 2pi  - [     0.083278463790693,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.083278463790693,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.083278463790693 ] # c*unit_cell:  lattice:  - [    12.007906419999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.007906419999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.007906419999999 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.445755360000000,  0.498490030000000,  0.801504110000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.801504110000000,  0.445755360000000,  0.498490030000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.498490030000000,  0.801504110000000,  0.445755360000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.001509970000000,  0.198495890000000,  0.945755360000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 5    coordinates: [  0.301504110000000,  0.054244640000000,  0.501509970000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.501509970000000,  0.301504110000000,  0.054244640000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 7    coordinates: [  0.698495890000000,  0.554244640000000,  0.998490030000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 8    coordinates: [  0.198495890000000,  0.945755360000000,  0.001509970000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 9    coordinates: [  0.998490030000000,  0.698495890000000,  0.554244640000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.945755360000000,  0.001509970000000,  0.198495890000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 11    coordinates: [  0.554244640000000,  0.998490030000000,  0.698495890000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 12    coordinates: [  0.054244640000000,  0.501509970000000,  0.301504110000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 13    coordinates: [  0.558563510000000,  0.491273370000000,  0.302351430000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.302351430000000,  0.558563510000000,  0.491273370000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 15    coordinates: [  0.491273370000000,  0.302351430000000,  0.558563510000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 16    coordinates: [  0.008726630000000,  0.697648570000000,  0.058563510000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 17    coordinates: [  0.802351430000000,  0.941436490000000,  0.508726630000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.508726630000000,  0.802351430000000,  0.941436490000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 19    coordinates: [  0.197648570000000,  0.441436490000000,  0.991273370000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 20    coordinates: [  0.697648570000000,  0.058563510000000,  0.008726630000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 21    coordinates: [  0.991273370000000,  0.197648570000000,  0.441436490000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 22    coordinates: [  0.058563510000000,  0.008726630000000,  0.697648570000000 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 23    coordinates: [  0.441436490000000,  0.991273370000000,  0.197648570000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 24    coordinates: [  0.941436490000000,  0.508726630000000,  0.802351430000000 ]    mass: 35.453000    reduced_to: 24  - symbol: Cl # 25    coordinates: [  0.706954780000000,  0.706954780000000,  0.706954780000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.793045220000000,  0.293045220000000,  0.206954780000000 ]    mass: 35.453000    reduced_to: 26  - symbol: Cl # 27    coordinates: [  0.206954780000000,  0.793045220000000,  0.293045220000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 28    coordinates: [  0.293045220000000,  0.206954780000000,  0.793045220000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 29    coordinates: [  0.300052650000000,  0.300052650000000,  0.300052650000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 30    coordinates: [  0.199947350000000,  0.699947350000000,  0.800052650000000 ]    mass: 35.453000    reduced_to: 30  - symbol: Cl # 31    coordinates: [  0.800052650000000,  0.199947350000000,  0.699947350000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 32    coordinates: [  0.699947350000000,  0.800052650000000,  0.199947350000000 ]    mass: 35.453000    reduced_to: 32  - symbol: In # 33    coordinates: [  0.747895310000000,  0.713850180000000,  0.467608820000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 34    coordinates: [  0.467608820000000,  0.747895310000000,  0.713850180000000 ]    mass: 114.818000    reduced_to: 34  - symbol: In # 35    coordinates: [  0.713850180000000,  0.467608820000000,  0.747895310000000 ]    mass: 114.818000    reduced_to: 35  - symbol: In # 36    coordinates: [  0.786149820000000,  0.532391180000000,  0.247895310000000 ]    mass: 114.818000    reduced_to: 36  - symbol: In # 37    coordinates: [  0.967608820000000,  0.752104690000000,  0.286149820000000 ]    mass: 114.818000    reduced_to: 37  - symbol: In # 38    coordinates: [  0.286149820000000,  0.967608820000000,  0.752104690000000 ]    mass: 114.818000    reduced_to: 38  - symbol: In # 39    coordinates: [  0.032391180000000,  0.252104690000000,  0.213850180000000 ]    mass: 114.818000    reduced_to: 39  - symbol: In # 40    coordinates: [  0.532391180000000,  0.247895310000000,  0.786149820000000 ]    mass: 114.818000    reduced_to: 40  - symbol: In # 41    coordinates: [  0.213850180000000,  0.032391180000000,  0.252104690000000 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 42    coordinates: [  0.247895310000000,  0.786149820000000,  0.532391180000000 ]    mass: 114.818000    reduced_to: 42  - symbol: In # 43    coordinates: [  0.252104690000000,  0.213850180000000,  0.032391180000000 ]    mass: 114.818000    reduced_to: 43  - symbol: In # 44    coordinates: [  0.752104690000000,  0.286149820000000,  0.967608820000000 ]    mass: 114.818000    reduced_to: 44  - symbol: In # 45    coordinates: [  0.251386410000000,  0.283638150000000,  0.533878700000000 ]    mass: 114.818000    reduced_to: 45  - symbol: In # 46    coordinates: [  0.533878700000000,  0.251386410000000,  0.283638150000000 ]    mass: 114.818000    reduced_to: 46  - symbol: In # 47    coordinates: [  0.283638150000000,  0.533878700000000,  0.251386410000000 ]    mass: 114.818000    reduced_to: 47  - symbol: In # 48    coordinates: [  0.216361850000000,  0.466121300000000,  0.751386410000000 ]    mass: 114.818000    reduced_to: 48  - symbol: In # 49    coordinates: [  0.033878700000000,  0.248613590000000,  0.716361850000000 ]    mass: 114.818000    reduced_to: 49  - symbol: In # 50    coordinates: [  0.716361850000000,  0.033878700000000,  0.248613590000000 ]    mass: 114.818000    reduced_to: 50  - symbol: In # 51    coordinates: [  0.966121300000000,  0.748613590000000,  0.783638150000000 ]    mass: 114.818000    reduced_to: 51  - symbol: In # 52    coordinates: [  0.466121300000000,  0.751386410000000,  0.216361850000000 ]    mass: 114.818000    reduced_to: 52  - symbol: In # 53    coordinates: [  0.783638150000000,  0.966121300000000,  0.748613590000000 ]    mass: 114.818000    reduced_to: 53  - symbol: In # 54    coordinates: [  0.751386410000000,  0.216361850000000,  0.466121300000000 ]    mass: 114.818000    reduced_to: 54  - symbol: In # 55    coordinates: [  0.748613590000000,  0.783638150000000,  0.966121300000000 ]    mass: 114.818000    reduced_to: 55  - symbol: In # 56    coordinates: [  0.248613590000000,  0.716361850000000,  0.033878700000000 ]    mass: 114.818000    reduced_to: 56  - symbol: In # 57    coordinates: [  0.535014200000000,  0.535014200000000,  0.535014200000000 ]    mass: 114.818000    reduced_to: 57  - symbol: In # 58    coordinates: [  0.964985800000000,  0.464985800000000,  0.035014200000000 ]    mass: 114.818000    reduced_to: 58  - symbol: In # 59    coordinates: [  0.035014200000000,  0.964985800000000,  0.464985800000000 ]    mass: 114.818000    reduced_to: 59  - symbol: In # 60    coordinates: [  0.464985800000000,  0.035014200000000,  0.964985800000000 ]    mass: 114.818000    reduced_to: 60  - symbol: In # 61    coordinates: [  0.963907890000000,  0.963907890000000,  0.963907890000000 ]    mass: 114.818000    reduced_to: 61  - symbol: In # 62    coordinates: [  0.536092110000000,  0.036092110000000,  0.463907890000000 ]    mass: 114.818000    reduced_to: 62  - symbol: In # 63    coordinates: [  0.463907890000000,  0.536092110000000,  0.036092110000000 ]    mass: 114.818000    reduced_to: 63  - symbol: In # 64    coordinates: [  0.036092110000000,  0.463907890000000,  0.536092110000000 ]    mass: 114.818000    reduced_to: 64supercell:  lattice:  - [    12.007906419999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.007906419999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.007906419999999 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.445755360000000,  0.498490030000000,  0.801504110000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.801504110000000,  0.445755360000000,  0.498490030000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.498490030000000,  0.801504110000000,  0.445755360000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.001509970000000,  0.198495890000000,  0.945755360000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 5    coordinates: [  0.301504110000000,  0.054244640000000,  0.501509970000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.501509970000000,  0.301504110000000,  0.054244640000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 7    coordinates: [  0.698495890000000,  0.554244640000000,  0.998490030000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 8    coordinates: [  0.198495890000000,  0.945755360000000,  0.001509970000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 9    coordinates: [  0.998490030000000,  0.698495890000000,  0.554244640000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.945755360000000,  0.001509970000000,  0.198495890000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 11    coordinates: [  0.554244640000000,  0.998490030000000,  0.698495890000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 12    coordinates: [  0.054244640000000,  0.501509970000000,  0.301504110000000 ]    mass: 35.453000    reduced_to: 12  - 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