# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a044cda8-4c68-4848-bcd9-eb40e06c7cc5/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 PbCl2 / Pnma (62) / materials id 23291](https://mdr.nims.go.jp/datasets/cf6cd526-6049-44b8-a520-e30d13f8a11f)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   2,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     7.520170380000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.477537280000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.041459280000000 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.982065200000000,  0.250000000000000,  0.339897970000000 ]    mass: 35.453000  - symbol: Cl # 2    coordinates: [  0.017934800000000,  0.750000000000000,  0.660102030000000 ]    mass: 35.453000  - symbol: Cl # 3    coordinates: [  0.482065200000000,  0.250000000000000,  0.160102030000000 ]    mass: 35.453000  - symbol: Cl # 4    coordinates: [  0.517934800000000,  0.750000000000000,  0.839897970000000 ]    mass: 35.453000  - symbol: Cl # 5    coordinates: [  0.141619030000000,  0.750000000000000,  0.078115310000000 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.858380970000000,  0.250000000000000,  0.921884690000000 ]    mass: 35.453000  - symbol: Cl # 7    coordinates: [  0.641619030000000,  0.750000000000000,  0.421884690000000 ]    mass: 35.453000  - symbol: Cl # 8    coordinates: [  0.358380970000000,  0.250000000000000,  0.578115310000000 ]    mass: 35.453000  - symbol: Pb # 9    coordinates: [  0.762852300000000,  0.250000000000000,  0.595197120000000 ]    mass: 207.200000  - symbol: Pb # 10    coordinates: [  0.237147700000000,  0.750000000000000,  0.404802880000000 ]    mass: 207.200000  - symbol: Pb # 11    coordinates: [  0.262852300000000,  0.250000000000000,  0.904802880000000 ]    mass: 207.200000  - symbol: Pb # 12    coordinates: [  0.737147700000000,  0.750000000000000,  0.095197120000000 ]    mass: 207.200000  reciprocal_lattice: # without 2pi  - [     0.132975710584898,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.223337057285205,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.110601615185287 ] # c*unit_cell:  lattice:  - [     7.520170380000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.477537280000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.041459280000000 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.982065200000000,  0.250000000000000,  0.339897970000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.017934800000000,  0.750000000000000,  0.660102030000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.482065200000000,  0.250000000000000,  0.160102030000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.517934800000000,  0.750000000000000,  0.839897970000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 5    coordinates: [  0.141619030000000,  0.750000000000000,  0.078115310000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.858380970000000,  0.250000000000000,  0.921884690000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 7    coordinates: [  0.641619030000000,  0.750000000000000,  0.421884690000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 8    coordinates: [  0.358380970000000,  0.250000000000000,  0.578115310000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Pb # 9    coordinates: [  0.762852300000000,  0.250000000000000,  0.595197120000000 ]    mass: 207.200000    reduced_to: 9  - symbol: Pb # 10    coordinates: [  0.237147700000000,  0.750000000000000,  0.404802880000000 ]    mass: 207.200000    reduced_to: 10  - symbol: Pb # 11    coordinates: [  0.262852300000000,  0.250000000000000,  0.904802880000000 ]    mass: 207.200000    reduced_to: 11  - symbol: Pb # 12    coordinates: [  0.737147700000000,  0.750000000000000,  0.095197120000000 ]    mass: 207.200000    reduced_to: 12supercell:  lattice:  - [    15.040340759999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.432611840000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.082918560000000 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.491032600000000,  0.083333333333333,  0.169948985000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.991032600000000,  0.083333333333333,  0.169948985000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 3    coordinates: [  0.491032600000000,  0.416666666666667,  0.169948985000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 4    coordinates: [  0.991032600000000,  0.416666666666667,  0.169948985000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 5    coordinates: [  0.491032600000000,  0.750000000000000,  0.169948985000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 6    coordinates: [  0.991032600000000,  0.750000000000000,  0.169948985000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 7    coordinates: [  0.491032600000000,  0.083333333333333,  0.669948985000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 8    coordinates: [  0.991032600000000,  0.083333333333333,  0.669948985000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 9    coordinates: [  0.491032600000000,  0.416666666666667,  0.669948985000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 10    coordinates: [  0.991032600000000,  0.416666666666667,  0.669948985000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 11    coordinates: [  0.491032600000000,  0.750000000000000,  0.669948985000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 12    coordinates: [  0.991032600000000,  0.750000000000000,  0.669948985000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 13    coordinates: [  0.008967400000000,  0.250000000000000,  0.330051015000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.508967400000000,  0.250000000000000,  0.330051015000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 15    coordinates: [  0.008967400000000,  0.583333333333333,  0.330051015000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 16    coordinates: [  0.508967400000000,  0.583333333333333,  0.330051015000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 17    coordinates: [  0.008967400000000,  0.916666666666667,  0.330051015000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 18    coordinates: [  0.508967400000000,  0.916666666666667,  0.330051015000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 19    coordinates: [  0.008967400000000,  0.250000000000000,  0.830051015000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 20    coordinates: [  0.508967400000000,  0.250000000000000,  0.830051015000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 21    coordinates: [  0.008967400000000,  0.583333333333333,  0.830051015000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 22    coordinates: [  0.508967400000000,  0.583333333333333,  0.830051015000000 ]    mass: 35.453000    reduced_to: 13  - 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symbol: Pb # 103    coordinates: [  0.381426150000000,  0.083333333333333,  0.797598560000000 ]    mass: 207.200000    reduced_to: 97  - symbol: Pb # 104    coordinates: [  0.881426150000000,  0.083333333333333,  0.797598560000000 ]    mass: 207.200000    reduced_to: 97  - symbol: Pb # 105    coordinates: [  0.381426150000000,  0.416666666666667,  0.797598560000000 ]    mass: 207.200000    reduced_to: 97  - symbol: Pb # 106    coordinates: [  0.881426150000000,  0.416666666666667,  0.797598560000000 ]    mass: 207.200000    reduced_to: 97  - symbol: Pb # 107    coordinates: [  0.381426150000000,  0.750000000000000,  0.797598560000000 ]    mass: 207.200000    reduced_to: 97  - symbol: Pb # 108    coordinates: [  0.881426150000000,  0.750000000000000,  0.797598560000000 ]    mass: 207.200000    reduced_to: 97  - symbol: Pb # 109    coordinates: [  0.118573850000000,  0.250000000000000,  0.202401440000000 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 110    coordinates: [  0.618573850000000,  0.250000000000000,  0.202401440000000 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 111    coordinates: [  0.118573850000000,  0.583333333333333,  0.202401440000000 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 112    coordinates: [  0.618573850000000,  0.583333333333333,  0.202401440000000 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 113    coordinates: [  0.118573850000000,  0.916666666666667,  0.202401440000000 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 114    coordinates: [  0.618573850000000,  0.916666666666667,  0.202401440000000 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 115    coordinates: [  0.118573850000000,  0.250000000000000,  0.702401440000000 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 116    coordinates: [  0.618573850000000,  0.250000000000000,  0.702401440000000 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 117    coordinates: [  0.118573850000000,  0.583333333333333,  0.702401440000000 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 118    coordinates: [  0.618573850000000,  0.583333333333333,  0.702401440000000 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 119    coordinates: [  0.118573850000000,  0.916666666666667,  0.702401440000000 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 120    coordinates: [  0.618573850000000,  0.916666666666667,  0.702401440000000 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 121    coordinates: [  0.131426150000000,  0.083333333333333,  0.452401440000000 ]    mass: 207.200000    reduced_to: 121  - symbol: Pb # 122    coordinates: [  0.631426150000000,  0.083333333333333,  0.452401440000000 ]    mass: 207.200000    reduced_to: 121  - symbol: Pb # 123    coordinates: [  0.131426150000000,  0.416666666666667,  0.452401440000000 ]    mass: 207.200000    reduced_to: 121  - symbol: Pb # 124    coordinates: [  0.631426150000000,  0.416666666666667,  0.452401440000000 ]    mass: 207.200000    reduced_to: 121  - symbol: Pb # 125    coordinates: [  0.131426150000000,  0.750000000000000,  0.452401440000000 ]    mass: 207.200000    reduced_to: 121  - symbol: Pb # 126    coordinates: [  0.631426150000000,  0.750000000000000,  0.452401440000000 ]    mass: 207.200000    reduced_to: 121  - symbol: Pb # 127    coordinates: [  0.131426150000000,  0.083333333333333,  0.952401440000000 ]    mass: 207.200000    reduced_to: 121  - symbol: Pb # 128    coordinates: [  0.631426150000000,  0.083333333333333,  0.952401440000000 ]    mass: 207.200000    reduced_to: 121  - symbol: Pb # 129    coordinates: [  0.131426150000000,  0.416666666666667,  0.952401440000000 ]    mass: 207.200000    reduced_to: 121  - symbol: Pb # 130    coordinates: [  0.631426150000000,  0.416666666666667,  0.952401440000000 ]    mass: 207.200000    reduced_to: 121  - symbol: Pb # 131    coordinates: [  0.131426150000000,  0.750000000000000,  0.952401440000000 ]    mass: 207.200000    reduced_to: 121  - symbol: Pb # 132    coordinates: [  0.631426150000000,  0.750000000000000,  0.952401440000000 ]    mass: 207.200000    reduced_to: 121  - symbol: Pb # 133    coordinates: [  0.368573850000000,  0.250000000000000,  0.047598560000000 ]    mass: 207.200000    reduced_to: 133  - symbol: Pb # 134    coordinates: [  0.868573850000000,  0.250000000000000,  0.047598560000000 ]    mass: 207.200000    reduced_to: 133  - symbol: Pb # 135    coordinates: [  0.368573850000000,  0.583333333333333,  0.047598560000000 ]    mass: 207.200000    reduced_to: 133  - symbol: Pb # 136    coordinates: [  0.868573850000000,  0.583333333333333,  0.047598560000000 ]    mass: 207.200000    reduced_to: 133  - symbol: Pb # 137    coordinates: [  0.368573850000000,  0.916666666666667,  0.047598560000000 ]    mass: 207.200000    reduced_to: 133  - symbol: Pb # 138    coordinates: [  0.868573850000000,  0.916666666666667,  0.047598560000000 ]    mass: 207.200000    reduced_to: 133  - symbol: Pb # 139    coordinates: [  0.368573850000000,  0.250000000000000,  0.547598560000000 ]    mass: 207.200000    reduced_to: 133  - symbol: Pb # 140    coordinates: [  0.868573850000000,  0.250000000000000,  0.547598560000000 ]    mass: 207.200000    reduced_to: 133  - symbol: Pb # 141    coordinates: [  0.368573850000000,  0.583333333333333,  0.547598560000000 ]    mass: 207.200000    reduced_to: 133  - symbol: Pb # 142    coordinates: [  0.868573850000000,  0.583333333333333,  0.547598560000000 ]    mass: 207.200000    reduced_to: 133  - symbol: Pb # 143    coordinates: [  0.368573850000000,  0.916666666666667,  0.547598560000000 ]    mass: 207.200000    reduced_to: 133  - symbol: Pb # 144    coordinates: [  0.868573850000000,  0.916666666666667,  0.547598560000000 ]    mass: 207.200000    reduced_to: 133born_effective_charge:- # 1 (Cl)  - [ -1.881034500000000,  0.000000000000000,  0.261273140000000 ]  - [  0.000000000000000, -1.871977540000000,  0.000000000000000 ]  - [  0.100628760000000,  0.000000000000000, -1.533980730000000 ]- # 2 (Cl)  - [ -1.881034500000000,  0.000000000000000,  0.261273140000000 ]  - [  0.000000000000000, -1.871977540000000,  0.000000000000000 ]  - [  0.100628760000000,  0.000000000000000, -1.533980730000000 ]- # 3 (Cl)  - [ -1.881034500000000,  0.000000000000000, -0.261273140000000 ]  - [  0.000000000000000, -1.871977540000000,  0.000000000000000 ]  - [ -0.100628760000000,  0.000000000000000, -1.533980730000000 ]- # 4 (Cl)  - [ -1.881034500000000,  0.000000000000000, -0.261273140000000 ]  - [  0.000000000000000, -1.871977540000000,  0.000000000000000 ]  - [ -0.100628760000000,  0.000000000000000, -1.533980730000000 ]- # 5 (Cl)  - [ -1.705567800000000,  0.000000000000000,  0.359794510000000 ]  - [  0.000000000000000, -1.889796910000000,  0.000000000000000 ]  - [  0.133026190000000,  0.000000000000000, -1.859099090000000 ]- # 6 (Cl)  - [ -1.705567800000000,  0.000000000000000,  0.359794510000000 ]  - [  0.000000000000000, -1.889796910000000,  0.000000000000000 ]  - [  0.133026190000000,  0.000000000000000, -1.859099090000000 ]- # 7 (Cl)  - [ -1.705567800000000,  0.000000000000000, -0.359794510000000 ]  - [  0.000000000000000, -1.889796910000000,  0.000000000000000 ]  - [ -0.133026190000000,  0.000000000000000, -1.859099090000000 ]- # 8 (Cl)  - [ -1.705567800000000,  0.000000000000000, -0.359794510000000 ]  - [  0.000000000000000, -1.889796910000000,  0.000000000000000 ]  - [ -0.133026190000000,  0.000000000000000, -1.859099090000000 ]- # 9 (Pb)  - [  3.586602300000000,  0.000000000000000,  0.014296800000000 ]  - [  0.000000000000000,  3.761774460000000,  0.000000000000000 ]  - [  0.070752960000000,  0.000000000000000,  3.393079820000000 ]- # 10 (Pb)  - [  3.586602300000000,  0.000000000000000,  0.014296800000000 ]  - [  0.000000000000000,  3.761774460000000,  0.000000000000000 ]  - [  0.070752960000000,  0.000000000000000,  3.393079820000000 ]- # 11 (Pb)  - [  3.586602300000000,  0.000000000000000, -0.014296800000000 ]  - [  0.000000000000000,  3.761774460000000,  0.000000000000000 ]  - [ -0.070752960000000,  0.000000000000000,  3.393079820000000 ]- # 12 (Pb)  - [  3.586602300000000,  0.000000000000000, -0.014296800000000 ]  - [  0.000000000000000,  3.761774460000000,  0.000000000000000 ]  - [ -0.070752960000000,  0.000000000000000,  3.393079820000000 ]dielectric_constant:  - [  5.246177960000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.388430440000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.087084850000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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[  -0.0035268800000000,  0.0000318500000000,  0.0002692900000000 ]  - [  -0.0032072000000000, -0.0000859900000000,  0.0000763600000000 ]  - [  -0.0035268800000000, -0.0000318500000000,  0.0002692900000000 ]  - [   0.0016467300000000,  0.0004777700000000, -0.0004150800000000 ]  - [   0.0073239300000000,  0.0005044400000000, -0.0012376400000000 ]  - [   0.0029233600000000,  0.0000000000000000, -0.0002311900000000 ]  - [   0.0041780700000000,  0.0000000000000000,  0.0005326900000000 ]  - [   0.0016467300000000, -0.0004777700000000, -0.0004150800000000 ]  - [   0.0073239300000000, -0.0005044400000000, -0.0012376400000000 ]  - [   0.0031542600000000,  0.0000725700000000, -0.0001139000000000 ]  - [   0.0035624100000000,  0.0000556900000000, -0.0001086500000000 ]  - [   0.0032044600000000,  0.0000000000000000, -0.0000942500000000 ]  - [   0.0035270700000000,  0.0000000000000000, -0.0001815500000000 ]  - [   0.0031542600000000, -0.0000725700000000, -0.0001139000000000 ]  - [   0.0035624100000000, -0.0000556900000000, -0.0001086500000000 ]  - [  -0.0041630200000000,  0.0000000000000000,  0.0004331800000000 ]  - [  -0.0021490200000000,  0.0000000000000000, -0.0013086600000000 ]  - [  -0.0038538300000000,  0.0003068600000000, -0.0000121200000000 ]  - [  -0.0028129400000000,  0.0001656800000000, -0.0010411100000000 ]  - [  -0.0038538300000000, -0.0003068600000000, -0.0000121200000000 ]  - [  -0.0028129400000000, -0.0001656800000000, -0.0010411100000000 ]  - [  -0.0040953100000000,  0.0000000000000000, -0.0005626600000000 ]  - [  -0.0029696300000000,  0.0000000000000000,  0.0007629600000000 ]  - [  -0.0037527700000000,  0.0001823300000000, -0.0002388000000000 ]  - [  -0.0031256800000000, -0.0002857400000000,  0.0003811800000000 ]  - [  -0.0037527700000000, -0.0001823300000000, -0.0002388000000000 ]  - [  -0.0031256800000000,  0.0002857400000000,  0.0003811800000000 ]  - [   0.0035467100000000,  0.0017818300000000, -0.0019727000000000 ]  - [   0.0026068300000000, -0.0001603900000000,  0.0007143800000000 ]  - [   0.0038403400000000,  0.0000000000000000,  0.0003308800000000 ]  - [   0.0027983600000000,  0.0000000000000000,  0.0003579600000000 ]  - [   0.0035467100000000, -0.0017818300000000, -0.0019727000000000 ]  - [   0.0026068300000000,  0.0001603900000000,  0.0007143800000000 ]  - [   0.0034535400000000,  0.0006987700000000,  0.0006712300000000 ]  - [   0.0030542700000000,  0.0000278700000000, -0.0000542600000000 ]  - [   0.0035972900000000,  0.0000000000000000,  0.0001646500000000 ]  - [   0.0030263700000000,  0.0000000000000000, -0.0001018400000000 ]  - [   0.0034535400000000, -0.0006987700000000,  0.0006712300000000 ]  - [   0.0030542700000000, -0.0000278700000000, -0.0000542600000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0276438800000000,  0.0000000000000000, -0.0127874700000000 ]  - [  -0.0000734800000000,  0.0000000000000000, -0.0052778500000000 ]  - [   0.0020591800000000, -0.0003566100000000, -0.0053659300000000 ]  - [   0.0002881900000000,  0.0001239500000000, -0.0053115900000000 ]  - 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