# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3f758cdc-93db-4498-888a-01b7bd596f51/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 Ba(InS2)2 / Fddd (70) / materials id 21943](https://mdr.nims.go.jp/datasets/fbcae253-4220-4760-8d25-ded32e42ee08)

## 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: "Fddd"  number: 70  Hall_symbol: "F 2 2 -1d"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,    10.774322195000000,    10.914260475000001 ] # a  - [     6.530553040000000,     0.000000000000000,    10.914260475000001 ] # b  - [     6.530553040000000,    10.774322195000000,     0.000000000000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.478050680000000,  0.774365080000000,  0.440196700000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.307387540000000,  0.440196700000000,  0.774365080000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.440196700000000,  0.307387540000000,  0.478050680000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.774365080000000,  0.478050680000000,  0.307387540000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.771949320000000,  0.475634920000000,  0.809803300000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.942612460000000,  0.809803300000000,  0.475634920000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.809803300000000,  0.942612460000000,  0.771949320000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.475634920000000,  0.771949320000000,  0.942612460000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.277197360000000,  0.970350540000000,  0.785121500000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.967330600000000,  0.785121500000000,  0.970350540000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.785121500000000,  0.967330600000000,  0.277197360000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.970350540000000,  0.277197360000000,  0.967330600000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.972802640000000,  0.279649460000000,  0.464878500000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.282669400000000,  0.464878500000000,  0.279649460000000 ]    mass: 32.065000  - symbol: S  # 15    coordinates: [  0.464878500000000,  0.282669400000000,  0.972802640000000 ]    mass: 32.065000  - symbol: S  # 16    coordinates: [  0.279649460000000,  0.972802640000000,  0.282669400000000 ]    mass: 32.065000  - symbol: S  # 17    coordinates: [  0.540318440000000,  0.038571500000000,  0.209674320000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.211435740000000,  0.209674320000000,  0.038571500000000 ]    mass: 32.065000  - symbol: S  # 19    coordinates: [  0.209674320000000,  0.211435740000000,  0.540318440000000 ]    mass: 32.065000  - symbol: S  # 20    coordinates: [  0.038571500000000,  0.540318440000000,  0.211435740000000 ]    mass: 32.065000  - symbol: S  # 21    coordinates: [  0.709681560000000,  0.211428500000000,  0.040325680000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.038564260000000,  0.040325680000000,  0.211428500000000 ]    mass: 32.065000  - symbol: S  # 23    coordinates: [  0.040325680000000,  0.038564260000000,  0.709681560000000 ]    mass: 32.065000  - symbol: S  # 24    coordinates: [  0.211428500000000,  0.709681560000000,  0.038564260000000 ]    mass: 32.065000  - symbol: S  # 25    coordinates: [  0.211084700000000,  0.709157960000000,  0.538231480000000 ]    mass: 32.065000  - symbol: S  # 26    coordinates: [  0.541525860000000,  0.538231480000000,  0.709157960000000 ]    mass: 32.065000  - symbol: S  # 27    coordinates: [  0.538231480000000,  0.541525860000000,  0.211084700000000 ]    mass: 32.065000  - symbol: S  # 28    coordinates: [  0.709157960000000,  0.211084700000000,  0.541525860000000 ]    mass: 32.065000  - symbol: S  # 29    coordinates: [  0.038915300000000,  0.540842040000000,  0.711768520000000 ]    mass: 32.065000  - symbol: S  # 30    coordinates: [  0.708474140000000,  0.711768520000000,  0.540842040000000 ]    mass: 32.065000  - symbol: S  # 31    coordinates: [  0.711768520000000,  0.708474140000000,  0.038915300000000 ]    mass: 32.065000  - symbol: S  # 32    coordinates: [  0.540842040000000,  0.038915300000000,  0.708474140000000 ]    mass: 32.065000  - symbol: In # 33    coordinates: [  0.763336090000000,  0.487968050000000,  0.511338650000000 ]    mass: 114.818000  - symbol: In # 34    coordinates: [  0.237357210000000,  0.511338650000000,  0.487968050000000 ]    mass: 114.818000  - symbol: In # 35    coordinates: [  0.511338650000000,  0.237357210000000,  0.763336090000000 ]    mass: 114.818000  - symbol: In # 36    coordinates: [  0.487968050000000,  0.763336090000000,  0.237357210000000 ]    mass: 114.818000  - symbol: In # 37    coordinates: [  0.486663910000000,  0.762031950000000,  0.738661350000000 ]    mass: 114.818000  - symbol: In # 38    coordinates: [  0.012642790000000,  0.738661350000000,  0.762031950000000 ]    mass: 114.818000  - symbol: In # 39    coordinates: [  0.738661350000000,  0.012642790000000,  0.486663910000000 ]    mass: 114.818000  - symbol: In # 40    coordinates: [  0.762031950000000,  0.486663910000000,  0.012642790000000 ]    mass: 114.818000  - symbol: In # 41    coordinates: [  0.982091100000000,  0.268198740000000,  0.159861220000000 ]    mass: 114.818000  - symbol: In # 42    coordinates: [  0.589848940000000,  0.159861220000000,  0.268198740000000 ]    mass: 114.818000  - symbol: In # 43    coordinates: [  0.159861220000000,  0.589848940000000,  0.982091100000000 ]    mass: 114.818000  - symbol: In # 44    coordinates: [  0.268198740000000,  0.982091100000000,  0.589848940000000 ]    mass: 114.818000  - symbol: In # 45    coordinates: [  0.267908900000000,  0.981801260000000,  0.090138780000000 ]    mass: 114.818000  - symbol: In # 46    coordinates: [  0.660151060000000,  0.090138780000000,  0.981801260000000 ]    mass: 114.818000  - symbol: In # 47    coordinates: [  0.090138780000000,  0.660151060000000,  0.267908900000000 ]    mass: 114.818000  - symbol: In # 48    coordinates: [  0.981801260000000,  0.267908900000000,  0.660151060000000 ]    mass: 114.818000  - symbol: Ba # 49    coordinates: [  0.002502890000000,  0.002502890000000,  0.497497110000000 ]    mass: 137.327000  - symbol: Ba # 50    coordinates: [  0.497497110000000,  0.497497110000000,  0.002502890000000 ]    mass: 137.327000  - symbol: Ba # 51    coordinates: [  0.247497110000000,  0.247497110000000,  0.752502890000000 ]    mass: 137.327000  - symbol: Ba # 52    coordinates: [  0.752502890000000,  0.752502890000000,  0.247497110000000 ]    mass: 137.327000  - symbol: Ba # 53    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 137.327000  - symbol: Ba # 54    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Ba # 55    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 137.327000  - symbol: Ba # 56    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 137.327000  reciprocal_lattice: # without 2pi  - [    -0.076563194102777,     0.046406631521752,     0.045811624263988 ] # a*  - [     0.076563194102777,    -0.046406631521752,     0.045811624263988 ] # b*  - [     0.076563194102777,     0.046406631521752,    -0.045811624263988 ] # c*unit_cell:  lattice:  - [    13.061106080000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    21.548644390000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    21.828520950000001 ] # c  points:  - symbol: S  # 1    coordinates: [  0.107280890000000,  0.959123690000000,  0.626207880000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.107280890000000,  0.540876310000000,  0.873792120000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.892719110000000,  0.459123690000000,  0.873792120000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.392719110000000,  0.540876310000000,  0.626207880000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.642719110000000,  0.290876310000000,  0.123792120000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.642719110000000,  0.709123690000000,  0.876207880000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.857280890000000,  0.790876310000000,  0.876207880000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.357280890000000,  0.709123690000000,  0.123792120000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.377736020000000,  0.531159430000000,  0.123773950000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.877736020000000,  0.968840570000000,  0.876226050000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.622263980000000,  0.531159430000000,  0.876226050000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.622263980000000,  0.468840570000000,  0.123773950000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.372263980000000,  0.718840570000000,  0.626226050000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.872263980000000,  0.281159430000000,  0.873773950000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.127736020000000,  0.718840570000000,  0.873773950000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.127736020000000,  0.781159430000000,  0.626226050000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 17    coordinates: [  0.124122910000000,  0.874996380000000,  0.789444970000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.124122910000000,  0.625003620000000,  0.710555030000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.875877090000000,  0.374996380000000,  0.710555030000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.375877090000000,  0.625003620000000,  0.789444970000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.625877090000000,  0.375003620000000,  0.960555030000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.625877090000000,  0.624996380000000,  0.039444970000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 23    coordinates: [  0.874122910000000,  0.875003620000000,  0.039444970000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.374122910000000,  0.624996380000000,  0.960555030000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 25    coordinates: [  0.623694720000000,  0.874658090000000,  0.960121330000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.123694720000000,  0.625341910000000,  0.039878670000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 27    coordinates: [  0.876305280000000,  0.374658090000000,  0.039878670000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.876305280000000,  0.625341910000000,  0.960121330000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 29    coordinates: [  0.126305280000000,  0.375341910000000,  0.789878670000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.626305280000000,  0.624658090000000,  0.710121330000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 31    coordinates: [  0.873694720000000,  0.875341910000000,  0.710121330000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 32    coordinates: [  0.873694720000000,  0.624658090000000,  0.789878670000000 ]    mass: 32.065000    reduced_to: 32  - symbol: S  # 33    coordinates: [  0.107280890000000,  0.459123690000000,  0.126207880000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 34    coordinates: [  0.107280890000000,  0.040876310000000,  0.373792120000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 35    coordinates: [  0.892719110000000,  0.959123690000000,  0.373792120000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 36    coordinates: [  0.392719110000000,  0.040876310000000,  0.126207880000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 37    coordinates: [  0.642719110000000,  0.790876310000000,  0.623792120000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 38    coordinates: [  0.642719110000000,  0.209123690000000,  0.376207880000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 39    coordinates: [  0.857280890000000,  0.290876310000000,  0.376207880000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 40    coordinates: [  0.357280890000000,  0.209123690000000,  0.623792120000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 41    coordinates: [  0.377736020000000,  0.031159430000000,  0.623773950000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 42    coordinates: [  0.877736020000000,  0.468840570000000,  0.376226050000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 43    coordinates: [  0.622263980000000,  0.031159430000000,  0.376226050000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 44    coordinates: [  0.622263980000000,  0.968840570000000,  0.623773950000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 45    coordinates: [  0.372263980000000,  0.218840570000000,  0.126226050000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 46    coordinates: [  0.872263980000000,  0.781159430000000,  0.373773950000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 47    coordinates: [  0.127736020000000,  0.218840570000000,  0.373773950000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 48    coordinates: [  0.127736020000000,  0.281159430000000,  0.126226050000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 49    coordinates: [  0.124122910000000,  0.374996380000000,  0.289444970000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 50    coordinates: [  0.124122910000000,  0.125003620000000,  0.210555030000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 51    coordinates: [  0.875877090000000,  0.874996380000000,  0.210555030000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 52    coordinates: [  0.375877090000000,  0.125003620000000,  0.289444970000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 53    coordinates: [  0.625877090000000,  0.875003620000000,  0.460555030000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 54    coordinates: [  0.625877090000000,  0.124996380000000,  0.539444970000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 55    coordinates: [  0.874122910000000,  0.375003620000000,  0.539444970000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 56    coordinates: [  0.374122910000000,  0.124996380000000,  0.460555030000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 57    coordinates: [  0.623694720000000,  0.374658090000000,  0.460121330000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 58    coordinates: [  0.123694720000000,  0.125341910000000,  0.539878670000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 59    coordinates: [  0.876305280000000,  0.874658090000000,  0.539878670000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 60    coordinates: [  0.876305280000000,  0.125341910000000,  0.460121330000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 61    coordinates: [  0.126305280000000,  0.875341910000000,  0.289878670000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 62    coordinates: [  0.626305280000000,  0.124658090000000,  0.210121330000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 63    coordinates: [  0.873694720000000,  0.375341910000000,  0.210121330000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 64    coordinates: [  0.873694720000000,  0.124658090000000,  0.289878670000000 ]    mass: 32.065000    reduced_to: 32  - symbol: S  # 65    coordinates: [  0.607280890000000,  0.959123690000000,  0.126207880000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 66    coordinates: [  0.607280890000000,  0.540876310000000,  0.373792120000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 67    coordinates: [  0.392719110000000,  0.459123690000000,  0.373792120000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 68    coordinates: [  0.892719110000000,  0.540876310000000,  0.126207880000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 69    coordinates: [  0.142719110000000,  0.290876310000000,  0.623792120000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 70    coordinates: [  0.142719110000000,  0.709123690000000,  0.376207880000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 71    coordinates: [  0.357280890000000,  0.790876310000000,  0.376207880000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 72    coordinates: [  0.857280890000000,  0.709123690000000,  0.623792120000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 73    coordinates: [  0.877736020000000,  0.531159430000000,  0.623773950000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 74    coordinates: [  0.377736020000000,  0.968840570000000,  0.376226050000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 75    coordinates: [  0.122263980000000,  0.531159430000000,  0.376226050000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 76    coordinates: [  0.122263980000000,  0.468840570000000,  0.623773950000000 ]    mass: 32.065000    reduced_to: 12  - 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