# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a6ace515-7014-4fe1-9b1e-b2cc5bbde739/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 In(HO)3 / R-3 (148) / materials id 626412](https://mdr.nims.go.jp/datasets/efdff74a-5617-4a23-a0e6-ff9bbbb4e846)

## 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:  - [     5.603457656666671,     3.235157793333330,     2.267601239999998 ] # a  - [    -5.603457653333328,     3.235157783333330,     2.267601239999998 ] # b  - [    -0.000000003333328,    -6.470315576666669,     2.267601239999998 ] # c  points:  - symbol: In # 1    coordinates: [  0.000000000000000,  0.500000010000000,  0.000000000000000 ]    mass: 114.818000  - symbol: In # 2    coordinates: [  0.500000000000000,  0.000000000000002,  0.000000000000000 ]    mass: 114.818000  - symbol: In # 3    coordinates: [  0.000000000000000,  0.999999990000003,  0.500000000000000 ]    mass: 114.818000  - symbol: In # 4    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 114.818000  - symbol: H  # 5    coordinates: [  0.828328280000000,  0.458466330000002,  0.286107000000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.171671720000000,  0.541533670000000,  0.713893000000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.035805800000000,  0.317528840000003,  0.354112110000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.964194200000000,  0.682471160000000,  0.645887890000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.286107000000000,  0.828328290000001,  0.458466310000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.713893000000000,  0.171671710000002,  0.541533690000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.354112120000000,  0.035805800000002,  0.317528840000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.645887880000000,  0.964194200000001,  0.682471160000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.458466320000000,  0.286107020000001,  0.828328280000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.541533680000000,  0.713892980000001,  0.171671720000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.317528850000000,  0.354112110000001,  0.035805810000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.682471150000000,  0.645887890000002,  0.964194190000000 ]    mass: 1.007940  - symbol: O  # 17    coordinates: [  0.836805130000000,  0.329242540000003,  0.167357370000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.163194870000000,  0.670757460000000,  0.832642630000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.164566130000000,  0.324192320000003,  0.490816170000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.835433870000000,  0.675807680000000,  0.509183830000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.167357360000000,  0.836805110000000,  0.329242560000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.832642640000000,  0.163194890000003,  0.670757440000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.490816160000000,  0.164566150000002,  0.324192290000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.509183840000000,  0.835433850000001,  0.675807710000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.329242550000000,  0.167357340000001,  0.836805130000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.670757450000000,  0.832642660000002,  0.163194870000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.324192300000000,  0.490816190000001,  0.164566120000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.675807700000000,  0.509183810000002,  0.835433880000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.089230619829216,     0.051517322313918,     0.146998214436209 ] # a*  - [    -0.089230619921154,     0.051517322405856,     0.146998214436209 ] # b*  - [     0.000000000091938,    -0.103034644719774,     0.146998214436209 ] # c*unit_cell:  lattice:  - [    11.206915309999999,     0.000000010000000,     0.000000000000000 ] # a  - [    -5.603457650000000,     9.705473359999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.802803720000000 ] # c  points:  - symbol: In # 1    coordinates: [  0.833333330000000,  0.166666670000000,  0.166666670000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 2  - symbol: In # 3    coordinates: [  0.166666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 114.818000    reduced_to: 3  - symbol: In # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 4  - symbol: In # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 6    coordinates: [  0.666666670000000,  0.833333330000000,  0.833333330000000 ]    mass: 114.818000    reduced_to: 2  - symbol: In # 7    coordinates: [  0.833333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 114.818000    reduced_to: 3  - symbol: In # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 114.818000    reduced_to: 4  - symbol: In # 9    coordinates: [  0.166666670000000,  0.833333330000000,  0.833333330000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 10    coordinates: [  0.333333330000000,  0.166666670000000,  0.166666670000000 ]    mass: 114.818000    reduced_to: 2  - symbol: In # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 3  - symbol: In # 12    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 114.818000    reduced_to: 4  - symbol: H  # 13    coordinates: [  0.970694410000000,  0.571526870000000,  0.857633870000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.029305590000000,  0.428473130000000,  0.142366130000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.133323550000000,  0.548370140000000,  0.902482250000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.866676450000000,  0.451629860000000,  0.097517750000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.095139800000000,  0.732500890000000,  0.190967200000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.904860200000000,  0.267499110000000,  0.809032800000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.784963200000000,  0.251620080000000,  0.569148920000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.215036800000000,  0.748379920000000,  0.430851080000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.934165780000000,  0.695972260000000,  0.524300540000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.065834220000000,  0.304027740000000,  0.475699460000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 23    coordinates: [  0.081713260000000,  0.200009780000000,  0.235815590000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.918286740000000,  0.799990220000000,  0.764184410000000 ]    mass: 1.007940    reduced_to: 24  - symbol: H  # 25    coordinates: [  0.637361080000000,  0.904860200000000,  0.190967200000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 26    coordinates: [  0.695972260000000,  0.761806460000000,  0.475699460000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 27    coordinates: [  0.799990220000000,  0.881703470000000,  0.235815590000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 28    coordinates: [  0.533343120000000,  0.784963200000000,  0.430851080000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 29    coordinates: [  0.761806460000000,  0.065834220000000,  0.524300540000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 30    coordinates: [  0.571526870000000,  0.600832450000000,  0.142366130000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 31    coordinates: [  0.451629860000000,  0.584953410000000,  0.902482250000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 32    coordinates: [  0.881703470000000,  0.081713260000000,  0.764184410000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 33    coordinates: [  0.600832450000000,  0.029305590000000,  0.857633870000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 34    coordinates: [  0.732500890000000,  0.637361080000000,  0.809032800000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 35    coordinates: [  0.748379920000000,  0.533343120000000,  0.569148920000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 36    coordinates: [  0.584953410000000,  0.133323550000000,  0.097517750000000 ]    mass: 1.007940    reduced_to: 24  - symbol: H  # 37    coordinates: [  0.304027740000000,  0.238193540000000,  0.524300540000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 38    coordinates: [  0.362638920000000,  0.095139800000000,  0.809032800000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 39    coordinates: [  0.466656880000000,  0.215036800000000,  0.569148920000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 40    coordinates: [  0.200009780000000,  0.118296530000000,  0.764184410000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 41    coordinates: [  0.428473130000000,  0.399167550000000,  0.857633870000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 42    coordinates: [  0.238193540000000,  0.934165780000000,  0.475699460000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 43    coordinates: [  0.118296530000000,  0.918286740000000,  0.235815590000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 44    coordinates: [  0.548370140000000,  0.415046590000000,  0.097517750000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 45    coordinates: [  0.267499110000000,  0.362638920000000,  0.190967200000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 46    coordinates: [  0.399167550000000,  0.970694410000000,  0.142366130000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 47    coordinates: [  0.415046590000000,  0.866676450000000,  0.902482250000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 48    coordinates: [  0.251620080000000,  0.466656880000000,  0.430851080000000 ]    mass: 1.007940    reduced_to: 24  - symbol: O  # 49    coordinates: [  0.059003450000000,  0.610444310000000,  0.777801680000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.940996550000000,  0.389555690000000,  0.222198320000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.171374590000000,  0.502375370000000,  0.993191540000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.828625410000000,  0.497624630000000,  0.006808460000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.056222350000000,  0.781892450000000,  0.111135010000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.943777650000000,  0.218107550000000,  0.888864990000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.830957960000000,  0.335665910000000,  0.659858200000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.169042040000000,  0.664334090000000,  0.340141800000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.884774210000000,  0.607663210000000,  0.444468340000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.115225790000000,  0.392336790000000,  0.555531660000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.997667430000000,  0.161958750000000,  0.326524870000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.002332570000000,  0.838041250000000,  0.673475130000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.725670120000000,  0.943777650000000,  0.111135010000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 62    coordinates: [  0.607663210000000,  0.722889020000000,  0.555531660000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 63    coordinates: [  0.838041250000000,  0.835708700000000,  0.326524870000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 64    coordinates: [  0.495292080000000,  0.830957960000000,  0.340141800000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 65    coordinates: [  0.722889020000000,  0.115225790000000,  0.444468340000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 66    coordinates: [  0.610444310000000,  0.551440880000000,  0.222198320000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 67    coordinates: [  0.497624630000000,  0.668999240000000,  0.993191540000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 68    coordinates: [  0.835708700000000,  0.997667430000000,  0.673475130000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 69    coordinates: [  0.551440880000000,  0.940996550000000,  0.777801680000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 70    coordinates: [  0.781892450000000,  0.725670120000000,  0.888864990000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 71    coordinates: [  0.664334090000000,  0.495292080000000,  0.659858200000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 72    coordinates: [  0.668999240000000,  0.171374590000000,  0.006808460000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 73    coordinates: [  0.392336790000000,  0.277110980000000,  0.444468340000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 74    coordinates: [  0.274329880000000,  0.056222350000000,  0.888864990000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 75    coordinates: [  0.504707920000000,  0.169042040000000,  0.659858200000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 76    coordinates: [  0.161958750000000,  0.164291300000000,  0.673475130000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 77    coordinates: [  0.389555690000000,  0.448559120000000,  0.777801680000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 78    coordinates: [  0.277110980000000,  0.884774210000000,  0.555531660000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 79    coordinates: [  0.164291300000000,  0.002332570000000,  0.326524870000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 80    coordinates: [  0.502375370000000,  0.331000760000000,  0.006808460000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 81    coordinates: [  0.218107550000000,  0.274329880000000,  0.111135010000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 82    coordinates: [  0.448559120000000,  0.059003450000000,  0.222198320000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 83    coordinates: [  0.331000760000000,  0.828625410000000,  0.993191540000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 84    coordinates: [  0.335665910000000,  0.504707920000000,  0.340141800000000 ]    mass: 15.999400    reduced_to: 60supercell:  lattice:  - [    11.206915309999999,     0.000000010000000,     0.000000000000000 ] # a  - [    -5.603457650000000,     9.705473359999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.802803720000000 ] # c  points:  - symbol: In # 1    coordinates: [  0.833333330000000,  0.166666670000000,  0.166666670000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 2  - symbol: In # 3    coordinates: [  0.166666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 114.818000    reduced_to: 3  - symbol: In # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 4  - symbol: In # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 6    coordinates: [  0.666666670000000,  0.833333330000000,  0.833333330000000 ]    mass: 114.818000    reduced_to: 2  - symbol: In # 7    coordinates: [  0.833333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 114.818000    reduced_to: 3  - symbol: In # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 114.818000    reduced_to: 4  - symbol: In # 9    coordinates: [  0.166666670000000,  0.833333330000000,  0.833333330000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 10    coordinates: [  0.333333330000000,  0.166666670000000,  0.166666670000000 ]    mass: 114.818000    reduced_to: 2  - symbol: In # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 3  - symbol: In # 12    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 114.818000    reduced_to: 4  - symbol: H  # 13    coordinates: [  0.970694410000000,  0.571526870000000,  0.857633870000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.029305590000000,  0.428473130000000,  0.142366130000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.133323550000000,  0.548370140000000,  0.902482250000000 ]    mass: 1.007940    reduced_to: 15  - 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