# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9c8e74ca-f53a-4d64-bd7b-71a9bf7886c3/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 InH4NCl4 / I4_1/a (88) / materials id 863731](https://mdr.nims.go.jp/datasets/96dcea7b-2acd-4326-8a71-f9d57c3f343f)

## 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: "I4_1/a"  number: 88  Hall_symbol: "I 4bw -1bw"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:  - [    -3.565752790000000,     3.565752770000000,     7.276100420000000 ] # a  - [     3.565752790000000,    -3.565752770000000,     7.276100420000000 ] # b  - [     3.565752770000000,     3.565752790000000,    -7.276100420000000 ] # c  points:  - symbol: In # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 114.818000  - symbol: In # 2    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 114.818000  - symbol: H  # 3    coordinates: [  0.903269420000000,  0.251438430000000,  0.571165150000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.667895730000000,  0.096730580000000,  0.348169010000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.748561570000000,  0.319726720000000,  0.651830990000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.069726720000000,  0.917895730000000,  0.071165150000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.680273280000000,  0.332104270000000,  0.428834850000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.001438430000000,  0.930273280000000,  0.848169010000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.082104270000000,  0.153269420000000,  0.151830990000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.846730580000000,  0.998561570000000,  0.928834850000000 ]    mass: 1.007940  - symbol: N  # 11    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 14.006700  - symbol: N  # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 14.006700  - symbol: Cl # 13    coordinates: [  0.751631380000000,  0.360185610000000,  0.934045710000000 ]    mass: 35.453000  - symbol: Cl # 14    coordinates: [  0.110185610000000,  0.676139900000000,  0.108554230000000 ]    mass: 35.453000  - symbol: Cl # 15    coordinates: [  0.182414330000000,  0.248368620000000,  0.608554230000000 ]    mass: 35.453000  - symbol: Cl # 16    coordinates: [  0.426139900000000,  0.817585670000000,  0.065954290000000 ]    mass: 35.453000  - symbol: Cl # 17    coordinates: [  0.323860100000000,  0.432414330000000,  0.434045710000000 ]    mass: 35.453000  - symbol: Cl # 18    coordinates: [  0.567585670000000,  0.001631380000000,  0.891445770000000 ]    mass: 35.453000  - symbol: Cl # 19    coordinates: [  0.639814390000000,  0.573860100000000,  0.391445770000000 ]    mass: 35.453000  - symbol: Cl # 20    coordinates: [  0.998368620000000,  0.889814390000000,  0.565954290000000 ]    mass: 35.453000  reciprocal_lattice: # without 2pi  - [    -0.000000000393249,     0.140222845174365,     0.068718127999668 ] # a*  - [     0.140222845174365,     0.000000000393249,     0.068718127999668 ] # b*  - [     0.140222844781116,     0.140222845567613,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     7.131505560000000,     0.000000020000000,     0.000000000000000 ] # a  - [    -0.000000020000000,     7.131505560000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.552200839999999 ] # c  points:  - symbol: In # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 2  - symbol: In # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 2  - symbol: H  # 5    coordinates: [  0.459667080000000,  0.111498070000000,  0.791771350000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.388501930000000,  0.959667080000000,  0.708228650000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.611498070000000,  0.040332920000000,  0.708228650000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.959667080000000,  0.111498070000000,  0.958228650000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.540332920000000,  0.888501930000000,  0.791771350000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.888501930000000,  0.959667080000000,  0.041771350000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.111498070000000,  0.040332920000000,  0.041771350000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.040332920000000,  0.888501930000000,  0.958228650000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.959667080000000,  0.611498070000000,  0.291771350000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 14    coordinates: [  0.888501930000000,  0.459667080000000,  0.208228650000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 15    coordinates: [  0.111498070000000,  0.540332920000000,  0.208228650000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 16    coordinates: [  0.459667080000000,  0.611498070000000,  0.458228650000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 17    coordinates: [  0.040332920000000,  0.388501930000000,  0.291771350000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 18    coordinates: [  0.388501930000000,  0.459667080000000,  0.541771350000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 19    coordinates: [  0.611498070000000,  0.540332920000000,  0.541771350000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 20    coordinates: [  0.540332920000000,  0.388501930000000,  0.458228650000000 ]    mass: 1.007940    reduced_to: 12  - symbol: N  # 21    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 21  - symbol: N  # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 22  - symbol: N  # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 21  - symbol: N  # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 22  - symbol: Cl # 25    coordinates: [  0.271299970000000,  0.662745740000000,  0.088885640000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.837254260000000,  0.271299970000000,  0.838885640000000 ]    mass: 35.453000    reduced_to: 26  - symbol: Cl # 27    coordinates: [  0.337254260000000,  0.271299970000000,  0.911114360000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 28    coordinates: [  0.728700030000000,  0.337254260000000,  0.088885640000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 29    coordinates: [  0.771299970000000,  0.662745740000000,  0.661114360000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 30    coordinates: [  0.162745740000000,  0.728700030000000,  0.838885640000000 ]    mass: 35.453000    reduced_to: 30  - symbol: Cl # 31    coordinates: [  0.662745740000000,  0.728700030000000,  0.911114360000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 32    coordinates: [  0.228700030000000,  0.337254260000000,  0.661114360000000 ]    mass: 35.453000    reduced_to: 32  - symbol: Cl # 33    coordinates: [  0.771299970000000,  0.162745740000000,  0.588885640000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 34    coordinates: [  0.337254260000000,  0.771299970000000,  0.338885640000000 ]    mass: 35.453000    reduced_to: 26  - symbol: Cl # 35    coordinates: [  0.837254260000000,  0.771299970000000,  0.411114360000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 36    coordinates: [  0.228700030000000,  0.837254260000000,  0.588885640000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 37    coordinates: [  0.271299970000000,  0.162745740000000,  0.161114360000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 38    coordinates: [  0.662745740000000,  0.228700030000000,  0.338885640000000 ]    mass: 35.453000    reduced_to: 30  - symbol: Cl # 39    coordinates: [  0.162745740000000,  0.228700030000000,  0.411114360000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 40    coordinates: [  0.728700030000000,  0.837254260000000,  0.161114360000000 ]    mass: 35.453000    reduced_to: 32supercell:  lattice:  - [     7.131505560000000,     0.000000020000000,     0.000000000000000 ] # a  - [    -0.000000020000000,     7.131505560000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.552200839999999 ] # c  points:  - symbol: In # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 2  - symbol: In # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 2  - symbol: H  # 5    coordinates: [  0.459667080000000,  0.111498070000000,  0.791771350000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.388501930000000,  0.959667080000000,  0.708228650000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.611498070000000,  0.040332920000000,  0.708228650000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.959667080000000,  0.111498070000000,  0.958228650000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.540332920000000,  0.888501930000000,  0.791771350000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.888501930000000,  0.959667080000000,  0.041771350000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.111498070000000,  0.040332920000000,  0.041771350000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.040332920000000,  0.888501930000000,  0.958228650000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.959667080000000,  0.611498070000000,  0.291771350000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 14    coordinates: [  0.888501930000000,  0.459667080000000,  0.208228650000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 15    coordinates: [  0.111498070000000,  0.540332920000000,  0.208228650000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 16    coordinates: [  0.459667080000000,  0.611498070000000,  0.458228650000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 17    coordinates: [  0.040332920000000,  0.388501930000000,  0.291771350000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 18    coordinates: [  0.388501930000000,  0.459667080000000,  0.541771350000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 19    coordinates: [  0.611498070000000,  0.540332920000000,  0.541771350000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 20    coordinates: [  0.540332920000000,  0.388501930000000,  0.458228650000000 ]    mass: 1.007940    reduced_to: 12  - symbol: N  # 21    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 21  - symbol: N  # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 22  - symbol: N  # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 21  - symbol: N  # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 22  - symbol: Cl # 25    coordinates: [  0.271299970000000,  0.662745740000000,  0.088885640000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.837254260000000,  0.271299970000000,  0.838885640000000 ]    mass: 35.453000    reduced_to: 26  - symbol: Cl # 27    coordinates: [  0.337254260000000,  0.271299970000000,  0.911114360000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 28    coordinates: [  0.728700030000000,  0.337254260000000,  0.088885640000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 29    coordinates: [  0.771299970000000,  0.662745740000000,  0.661114360000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 30    coordinates: [  0.162745740000000,  0.728700030000000,  0.838885640000000 ]    mass: 35.453000    reduced_to: 30  - symbol: Cl # 31    coordinates: [  0.662745740000000,  0.728700030000000,  0.911114360000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 32    coordinates: [  0.228700030000000,  0.337254260000000,  0.661114360000000 ]    mass: 35.453000    reduced_to: 32  - symbol: Cl # 33    coordinates: [  0.771299970000000,  0.162745740000000,  0.588885640000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 34    coordinates: [  0.337254260000000,  0.771299970000000,  0.338885640000000 ]    mass: 35.453000    reduced_to: 26  - symbol: Cl # 35    coordinates: [  0.837254260000000,  0.771299970000000,  0.411114360000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 36    coordinates: [  0.228700030000000,  0.837254260000000,  0.588885640000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 37    coordinates: [  0.271299970000000,  0.162745740000000,  0.161114360000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 38    coordinates: [  0.662745740000000,  0.228700030000000,  0.338885640000000 ]    mass: 35.453000    reduced_to: 30  - symbol: Cl # 39    coordinates: [  0.162745740000000,  0.228700030000000,  0.411114360000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 40    coordinates: [  0.728700030000000,  0.837254260000000,  0.161114360000000 ]    mass: 35.453000    reduced_to: 32displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000280446,  0.0000000000000000 ]  forces:  - [  -0.1230701200000000,  0.0000074900000000, -0.0006639100000000 ]  - [   0.0057120900000000,  0.0021859400000000, -0.0000112500000000 ]  - [   0.0008673800000000,  0.0000001300000000, -0.0000024800000000 ]  - [  -0.0073515700000000, -0.0021858600000000, -0.0000014600000000 ]  - [  -0.0024853400000000,  0.0026373900000000,  0.0046998000000000 ]  - [  -0.0000699700000000, -0.0004475100000000, -0.0006566600000000 ]  - [  -0.0002362400000000, -0.0003891800000000, -0.0011556700000000 ]  - [   0.0017717900000000, -0.0007222800000000, -0.0011162100000000 ]  - [  -0.0024140400000000,  0.0027941400000000, -0.0028764600000000 ]  - [   0.0017374200000000, -0.0006209000000000,  0.0009311100000000 ]  - [   0.0015818300000000, -0.0005601500000000,  0.0008886700000000 ]  - [   0.0018319900000000, -0.0005555200000000, -0.0006999000000000 ]  - [  -0.0001201900000000, -0.0002061200000000,  0.0008435800000000 ]  - [   0.0039024800000000,  0.0020193200000000,  0.0032738900000000 ]  - [   0.0037414300000000,  0.0020922600000000, -0.0050931600000000 ]  - [  -0.0002338700000000,  0.0002319000000000, -0.0012347400000000 ]  - 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[  -0.0001767600000000, -0.0003337700000000, -0.0000078400000000 ]  - [  -0.0006261700000000,  0.0003639600000000, -0.0002897800000000 ]  - [   0.0005029300000000, -0.0003190700000000,  0.0005966000000000 ]  - [  -0.0004662700000000, -0.0004406300000000,  0.0003557000000000 ]  - [   0.0002647000000000, -0.0002083200000000, -0.0005500200000000 ]  - [   0.0018676800000000,  0.0000728600000000,  0.0020545500000000 ]  - [   0.0010732000000000,  0.0005684300000000, -0.0014376500000000 ]  - [   0.0001049700000000,  0.0004469600000000,  0.0004901700000000 ]  - [   0.0027647700000000, -0.0005080300000000, -0.0012191200000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [   0.0000000000000000,  0.0000000000000000, -0.1090789700000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0064552200000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0066707100000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0064543000000000 ]  - 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