# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2a15361f-47ab-4684-991e-8771ff339fb0/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 In2(SO4)3 / R-3 (148) / materials id 541450](https://mdr.nims.go.jp/datasets/ecbdbc67-2973-454e-a293-99a89fc93688)

## 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: "R-3"  number: 148  Hall_symbol: "-R 3"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     4.232758906666670,     2.443784533333331,     7.776864449999992 ] # a  - [    -4.232758943333328,     2.443784463333331,     7.776864449999992 ] # b  - [     0.000000036666671,    -4.887568996666669,     7.776864449999992 ] # c  points:  - symbol: In # 1    coordinates: [  0.854880770000000,  0.854880760000000,  0.854880770000000 ]    mass: 114.818000  - symbol: In # 2    coordinates: [  0.145119230000000,  0.145119230000000,  0.145119230000000 ]    mass: 114.818000  - symbol: In # 3    coordinates: [  0.652654870000000,  0.652654880000001,  0.652654870000000 ]    mass: 114.818000  - symbol: In # 4    coordinates: [  0.347345130000000,  0.347345140000000,  0.347345130000000 ]    mass: 114.818000  - symbol: S  # 5    coordinates: [  0.248467360000000,  0.544383980000001,  0.958065580000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.544383980000000,  0.958065580000001,  0.248467360000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.958065580000000,  0.248467360000001,  0.544383980000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.751532640000000,  0.455616010000000,  0.041934420000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.455616010000000,  0.041934420000000,  0.751532640000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.041934420000000,  0.751532640000000,  0.455616010000000 ]    mass: 32.065000  - symbol: O  # 11    coordinates: [  0.205285890000000,  0.401052540000001,  0.976666990000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.401052530000000,  0.976667000000001,  0.205285890000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.976666990000000,  0.205285900000000,  0.401052530000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.794714120000000,  0.598947460000000,  0.023333020000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.598947480000000,  0.023333000000000,  0.794714120000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.023333020000000,  0.794714100000000,  0.598947480000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.204206580000000,  0.528528770000001,  0.148355740000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.528528770000000,  0.148355740000001,  0.204206580000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.148355740000000,  0.204206580000001,  0.528528770000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.795793420000000,  0.471471230000000,  0.851644250000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.471471230000000,  0.851644250000000,  0.795793420000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.851644250000000,  0.795793420000000,  0.471471230000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.130166810000000,  0.738528290000001,  0.864046740000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.738528300000000,  0.864046730000001,  0.130166810000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.864046740000000,  0.130166800000001,  0.738528300000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.869833190000000,  0.261471700000000,  0.135953260000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.261471700000000,  0.135953260000000,  0.869833190000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.135953260000000,  0.869833190000000,  0.261471700000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.453213020000000,  0.511995760000001,  0.838493410000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.511995760000000,  0.838493410000001,  0.453213020000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.838493410000000,  0.453213020000001,  0.511995760000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.546786980000000,  0.488004240000000,  0.161506580000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.488004240000000,  0.161506580000000,  0.546786980000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.161506580000000,  0.546786980000000,  0.488004240000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.118126263855906,     0.068200231626799,     0.042862176070631 ] # a*  - [    -0.118126264983780,     0.068200229854427,     0.042862176070631 ] # b*  - [     0.000000001127873,    -0.136400461481226,     0.042862176070631 ] # c*unit_cell:  lattice:  - [     8.465517849999999,     0.000000070000000,     0.000000000000000 ] # a  - [    -4.232758980000000,     7.331353460000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    23.330593350000001 ] # c  points:  - symbol: In # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.188214100000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.145119230000000 ]    mass: 114.818000    reduced_to: 2  - symbol: In # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.319321540000000 ]    mass: 114.818000    reduced_to: 3  - symbol: In # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.014011800000000 ]    mass: 114.818000    reduced_to: 4  - symbol: In # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.521547430000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.478452570000000 ]    mass: 114.818000    reduced_to: 2  - symbol: In # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.652654870000000 ]    mass: 114.818000    reduced_to: 3  - symbol: In # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.347345130000000 ]    mass: 114.818000    reduced_to: 4  - symbol: In # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.854880770000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.811785900000000 ]    mass: 114.818000    reduced_to: 2  - symbol: In # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.985988200000000 ]    mass: 114.818000    reduced_to: 3  - symbol: In # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.680678460000000 ]    mass: 114.818000    reduced_to: 4  - symbol: S  # 13    coordinates: [  0.998161720000000,  0.292240060000000,  0.250305640000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.294078340000000,  0.001838280000000,  0.250305640000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.707759940000000,  0.705921660000000,  0.250305640000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.668504950000000,  0.041093270000000,  0.083027690000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 17    coordinates: [  0.372588320000000,  0.331495050000000,  0.083027690000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.958906730000000,  0.627411680000000,  0.083027690000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.664828380000000,  0.625573390000000,  0.583638970000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 20    coordinates: [  0.960745010000000,  0.335171620000000,  0.583638970000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 21    coordinates: [  0.374426610000000,  0.039254990000000,  0.583638970000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 22    coordinates: [  0.335171620000000,  0.374426610000000,  0.416361030000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 23    coordinates: [  0.039254990000000,  0.664828380000000,  0.416361030000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 24    coordinates: [  0.625573390000000,  0.960745010000000,  0.416361030000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 25    coordinates: [  0.331495050000000,  0.958906730000000,  0.916972310000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 26    coordinates: [  0.627411680000000,  0.668504950000000,  0.916972310000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 27    coordinates: [  0.041093270000000,  0.372588320000000,  0.916972310000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 28    coordinates: [  0.001838280000000,  0.707759940000000,  0.749694360000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 29    coordinates: [  0.705921660000000,  0.998161720000000,  0.749694360000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 30    coordinates: [  0.292240060000000,  0.294078340000000,  0.749694360000000 ]    mass: 32.065000    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.010950750000000,  0.217668150000000,  0.194335140000000 ]    mass: 15.999400    reduced_to: 31  - 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symbol: O  # 48    coordinates: [  0.046867210000000,  0.827614350000000,  0.089086050000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.185312290000000,  0.429407320000000,  0.267900730000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.244095030000000,  0.814687710000000,  0.267900730000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.570592680000000,  0.755904970000000,  0.267900730000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.481354380000000,  0.903926020000000,  0.065432600000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.422571640000000,  0.518645620000000,  0.065432600000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.096073980000000,  0.577428360000000,  0.065432600000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.677617420000000,  0.551001480000000,  0.527668470000000 ]    mass: 15.999400    reduced_to: 31  - 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