# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4cdc6f59-11ce-4e08-ac6d-6467968da2a3/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 626411](https://mdr.nims.go.jp/datasets/4d9c1286-1ef5-49e1-bd6b-f47c31a14d45)

## 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:  - [     5.570281100000005,     3.216003296666663,     2.294771403333331 ] # a  - [    -5.570281099999995,     3.216003296666663,     2.294771403333331 ] # b  - [     0.000000000000005,    -6.432006593333337,     2.294771403333331 ] # c  points:  - symbol: In # 1    coordinates: [  0.000000000000000,  0.999999990000003,  0.500000000000000 ]    mass: 114.818000  - symbol: In # 2    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 114.818000  - symbol: In # 3    coordinates: [  0.500000000000000,  0.000000000000002,  0.000000000000000 ]    mass: 114.818000  - symbol: In # 4    coordinates: [  0.000000000000000,  0.500000010000000,  0.000000000000000 ]    mass: 114.818000  - symbol: H  # 5    coordinates: [  0.540992970000000,  0.827004320000002,  0.370171900000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.459007030000000,  0.172995680000001,  0.629828100000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.682446680000000,  0.036763200000001,  0.718413100000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.317553320000000,  0.963236800000001,  0.281586900000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.963236810000000,  0.281586890000001,  0.317553320000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.036763190000000,  0.718413110000001,  0.682446680000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.172995680000000,  0.629828100000001,  0.459007030000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.827004320000000,  0.370171900000002,  0.540992970000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.629828100000000,  0.459007030000001,  0.172995680000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.370171900000000,  0.540992970000002,  0.827004320000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.281586900000000,  0.317553310000001,  0.963236810000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.718413100000000,  0.682446690000001,  0.036763190000000 ]    mass: 1.007940  - symbol: O  # 17    coordinates: [  0.669183340000000,  0.836477750000002,  0.507906390000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.330816660000000,  0.163522250000001,  0.492093610000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.674118360000000,  0.165336080000002,  0.840295300000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.325881640000000,  0.834663920000001,  0.159704700000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.834663900000000,  0.159704720000001,  0.325881640000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.165336100000000,  0.840295280000002,  0.674118360000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.163522260000000,  0.492093600000001,  0.330816660000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.836477740000000,  0.507906400000002,  0.669183340000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.492093610000000,  0.330816650000001,  0.163522260000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.507906390000000,  0.669183350000002,  0.836477740000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.159704700000000,  0.325881660000001,  0.834663900000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.840295300000000,  0.674118340000002,  0.165336100000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.089762076818708,     0.051824159147913,     0.145257751098493 ] # a*  - [    -0.089762076818708,     0.051824159147913,     0.145257751098494 ] # b*  - [    -0.000000000000000,    -0.103648318295826,     0.145257751098493 ] # c*unit_cell:  lattice:  - [    11.140562200000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.570281100000000,     9.648009890000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.884314210000000 ] # c  points:  - symbol: In # 1    coordinates: [  0.166666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 2  - symbol: In # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 3  - symbol: In # 4    coordinates: [  0.833333330000000,  0.166666670000000,  0.166666670000000 ]    mass: 114.818000    reduced_to: 4  - symbol: In # 5    coordinates: [  0.833333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 114.818000    reduced_to: 2  - symbol: In # 7    coordinates: [  0.666666670000000,  0.833333330000000,  0.833333330000000 ]    mass: 114.818000    reduced_to: 3  - symbol: In # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 4  - symbol: In # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 114.818000    reduced_to: 2  - symbol: In # 11    coordinates: [  0.333333330000000,  0.166666670000000,  0.166666670000000 ]    mass: 114.818000    reduced_to: 3  - symbol: In # 12    coordinates: [  0.166666670000000,  0.833333330000000,  0.833333330000000 ]    mass: 114.818000    reduced_to: 4  - symbol: H  # 13    coordinates: [  0.961603240000000,  0.209217830000000,  0.579389730000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.038396760000000,  0.790782170000000,  0.420610270000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.203239020000000,  0.760794560000000,  0.479207660000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.796760980000000,  0.239205440000000,  0.520792340000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.442444470000000,  0.203239020000000,  0.520792340000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.557555530000000,  0.796760980000000,  0.479207660000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.752385410000000,  0.961603240000000,  0.420610270000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.247614590000000,  0.038396760000000,  0.579389730000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.209217830000000,  0.247614590000000,  0.420610270000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.790782170000000,  0.752385410000000,  0.579389730000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 23    coordinates: [  0.760794560000000,  0.557555530000000,  0.520792340000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.239205440000000,  0.442444470000000,  0.479207660000000 ]    mass: 1.007940    reduced_to: 24  - symbol: H  # 25    coordinates: [  0.628269910000000,  0.542551170000000,  0.912723060000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 26    coordinates: [  0.705063430000000,  0.124115500000000,  0.753943610000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 27    coordinates: [  0.869905690000000,  0.094127900000000,  0.812540990000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 28    coordinates: [  0.463427640000000,  0.572538770000000,  0.854125670000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 29    coordinates: [  0.109111140000000,  0.536572360000000,  0.854125670000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 30    coordinates: [  0.224222200000000,  0.130094310000000,  0.812540990000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 31    coordinates: [  0.419052070000000,  0.294936570000000,  0.753943610000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 32    coordinates: [  0.914281260000000,  0.371730090000000,  0.912723060000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 33    coordinates: [  0.875884500000000,  0.580947930000000,  0.753943610000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 34    coordinates: [  0.457448830000000,  0.085718740000000,  0.912723060000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 35    coordinates: [  0.427461230000000,  0.890888860000000,  0.854125670000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 36    coordinates: [  0.905872100000000,  0.775777800000000,  0.812540990000000 ]    mass: 1.007940    reduced_to: 24  - symbol: H  # 37    coordinates: [  0.294936570000000,  0.875884500000000,  0.246056390000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 38    coordinates: [  0.371730090000000,  0.457448830000000,  0.087276940000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 39    coordinates: [  0.536572360000000,  0.427461230000000,  0.145874330000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 40    coordinates: [  0.130094310000000,  0.905872100000000,  0.187459010000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 41    coordinates: [  0.775777800000000,  0.869905690000000,  0.187459010000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 42    coordinates: [  0.890888860000000,  0.463427640000000,  0.145874330000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 43    coordinates: [  0.085718740000000,  0.628269910000000,  0.087276940000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 44    coordinates: [  0.580947930000000,  0.705063430000000,  0.246056390000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 45    coordinates: [  0.542551170000000,  0.914281260000000,  0.087276940000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 46    coordinates: [  0.124115500000000,  0.419052070000000,  0.246056390000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 47    coordinates: [  0.094127900000000,  0.224222200000000,  0.187459010000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 48    coordinates: [  0.572538770000000,  0.109111140000000,  0.145874330000000 ]    mass: 1.007940    reduced_to: 24  - symbol: O  # 49    coordinates: [  0.997994180000000,  0.163282770000000,  0.671189160000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.002005820000000,  0.836717230000000,  0.328810840000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.114201780000000,  0.719621280000000,  0.559916580000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.885798220000000,  0.280378720000000,  0.440083420000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.394580480000000,  0.114201780000000,  0.440083420000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.605419520000000,  0.885798220000000,  0.559916580000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.834711420000000,  0.997994180000000,  0.328810840000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.165288580000000,  0.002005820000000,  0.671189160000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.163282770000000,  0.165288580000000,  0.328810840000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.836717230000000,  0.834711420000000,  0.671189160000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.719621280000000,  0.605419520000000,  0.440083420000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.280378720000000,  0.394580480000000,  0.559916580000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.664660840000000,  0.496616100000000,  0.004522490000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 62    coordinates: [  0.668672490000000,  0.170050570000000,  0.662144170000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 63    coordinates: [  0.780868440000000,  0.052954620000000,  0.893249910000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 64    coordinates: [  0.552464890000000,  0.613712050000000,  0.773416750000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 65    coordinates: [  0.061247150000000,  0.447535110000000,  0.773416750000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 66    coordinates: [  0.272086180000000,  0.219131560000000,  0.893249910000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 67    coordinates: [  0.501378090000000,  0.331327510000000,  0.662144170000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 68    coordinates: [  0.831955250000000,  0.335339160000000,  0.004522490000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 69    coordinates: [  0.829949430000000,  0.498621910000000,  0.662144170000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 70    coordinates: [  0.503383900000000,  0.168044750000000,  0.004522490000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 71    coordinates: [  0.386287950000000,  0.938752850000000,  0.773416750000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 72    coordinates: [  0.947045380000000,  0.727913820000000,  0.893249910000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 73    coordinates: [  0.331327510000000,  0.829949430000000,  0.337855830000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 74    coordinates: [  0.335339160000000,  0.503383900000000,  0.995477510000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 75    coordinates: [  0.447535110000000,  0.386287950000000,  0.226583250000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 76    coordinates: [  0.219131560000000,  0.947045380000000,  0.106750090000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 77    coordinates: [  0.727913820000000,  0.780868440000000,  0.106750090000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 78    coordinates: [  0.938752850000000,  0.552464890000000,  0.226583250000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 79    coordinates: [  0.168044750000000,  0.664660840000000,  0.995477510000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 80    coordinates: [  0.498621910000000,  0.668672490000000,  0.337855830000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 81    coordinates: [  0.496616100000000,  0.831955250000000,  0.995477510000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 82    coordinates: [  0.170050570000000,  0.501378090000000,  0.337855830000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 83    coordinates: [  0.052954620000000,  0.272086180000000,  0.106750090000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 84    coordinates: [  0.613712050000000,  0.061247150000000,  0.226583250000000 ]    mass: 15.999400    reduced_to: 60supercell:  lattice:  - [    11.140562200000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.570281100000000,     9.648009890000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.884314210000000 ] # c  points:  - symbol: In # 1    coordinates: [  0.166666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 2  - symbol: In # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 3  - symbol: In # 4    coordinates: [  0.833333330000000,  0.166666670000000,  0.166666670000000 ]    mass: 114.818000    reduced_to: 4  - symbol: In # 5    coordinates: [  0.833333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 114.818000    reduced_to: 2  - symbol: In # 7    coordinates: [  0.666666670000000,  0.833333330000000,  0.833333330000000 ]    mass: 114.818000    reduced_to: 3  - symbol: In # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 4  - symbol: In # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 114.818000    reduced_to: 2  - symbol: In # 11    coordinates: [  0.333333330000000,  0.166666670000000,  0.166666670000000 ]    mass: 114.818000    reduced_to: 3  - symbol: In # 12    coordinates: [  0.166666670000000,  0.833333330000000,  0.833333330000000 ]    mass: 114.818000    reduced_to: 4  - symbol: H  # 13    coordinates: [  0.961603240000000,  0.209217830000000,  0.579389730000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.038396760000000,  0.790782170000000,  0.420610270000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.203239020000000,  0.760794560000000,  0.479207660000000 ]    mass: 1.007940    reduced_to: 15  - 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