# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/37210c54-77cb-426e-80e0-b6844bb2675d/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 Ga(HO)3 / R-3 (148) / materials id 626729](https://mdr.nims.go.jp/datasets/75cd099e-e376-4e15-80a1-c881f116cccd)

## 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:  - [     5.251708870000005,     3.032075529999997,     2.119389416666665 ] # a  - [    -5.251708869999995,     3.032075529999997,     2.119389416666665 ] # b  - [     0.000000000000005,    -6.064151060000003,     2.119389416666665 ] # c  points:  - symbol: Ga # 1    coordinates: [  0.500000000000000,  0.000000010000000,  0.000000000000000 ]    mass: 69.723000  - symbol: Ga # 2    coordinates: [  0.500000000000000,  0.499999990000002,  0.500000000000000 ]    mass: 69.723000  - symbol: Ga # 3    coordinates: [  0.000000000000000,  0.500000000000001,  0.000000000000000 ]    mass: 69.723000  - symbol: Ga # 4    coordinates: [  1.000000000000000,  0.000000010000000,  0.500000000000000 ]    mass: 69.723000  - symbol: H  # 5    coordinates: [  0.818393470000000,  0.277355730000000,  0.457649130000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.035453270000000,  0.340795710000002,  0.304327140000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.964546730000000,  0.659204290000001,  0.695672860000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.181606530000000,  0.722644270000002,  0.542350870000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.722644280000000,  0.542350870000001,  0.181606530000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.659204280000000,  0.695672860000002,  0.964546730000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.340795720000000,  0.304327140000001,  0.035453270000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.277355720000000,  0.457649130000001,  0.818393470000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.304327140000000,  0.035453260000003,  0.340795710000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.457649130000000,  0.818393480000003,  0.277355730000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.542350870000000,  0.181606520000000,  0.722644270000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.695672860000000,  0.964546740000000,  0.659204290000000 ]    mass: 1.007940  - symbol: O  # 17    coordinates: [  0.823623770000000,  0.147115360000000,  0.318495280000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.173158030000000,  0.487633100000002,  0.312448400000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.826841970000000,  0.512366900000001,  0.687551600000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.176376230000000,  0.852884640000003,  0.681504720000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.852884640000000,  0.681504730000002,  0.176376230000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.512366910000000,  0.687551590000002,  0.826841960000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.487633090000000,  0.312448410000001,  0.173158040000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.147115360000000,  0.318495270000001,  0.823623770000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.312448410000000,  0.173158050000003,  0.487633090000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.318495270000000,  0.823623760000002,  0.147115360000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.681504730000000,  0.176376240000001,  0.852884640000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.687551590000000,  0.826841950000000,  0.512366910000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.095207105415956,     0.054967847937042,     0.157278002198196 ] # a*  - [    -0.095207105415956,     0.054967847937042,     0.157278002198196 ] # b*  - [     0.000000000000000,    -0.109935695874084,     0.157278002198196 ] # c*unit_cell:  lattice:  - [    10.503417740000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.251708870000000,     9.096226590000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.358168250000000 ] # c  points:  - symbol: Ga # 1    coordinates: [  0.333333330000000,  0.166666670000000,  0.166666670000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 69.723000    reduced_to: 2  - symbol: Ga # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 3  - symbol: Ga # 4    coordinates: [  0.833333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 69.723000    reduced_to: 4  - symbol: Ga # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 69.723000    reduced_to: 2  - symbol: Ga # 7    coordinates: [  0.166666670000000,  0.833333330000000,  0.833333330000000 ]    mass: 69.723000    reduced_to: 3  - symbol: Ga # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 4  - symbol: Ga # 9    coordinates: [  0.666666670000000,  0.833333330000000,  0.833333330000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 2  - symbol: Ga # 11    coordinates: [  0.833333330000000,  0.166666670000000,  0.166666670000000 ]    mass: 69.723000    reduced_to: 3  - symbol: Ga # 12    coordinates: [  0.166666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 69.723000    reduced_to: 4  - symbol: H  # 13    coordinates: [  0.633927360000000,  0.726816980000000,  0.184466110000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.475261230000000,  0.255864900000000,  0.560192040000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.524738770000000,  0.744135100000000,  0.439807960000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.366072640000000,  0.273183020000000,  0.815533890000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.240443720000000,  0.300594030000000,  0.482200560000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.886062990000000,  0.808594560000000,  0.773141290000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.113937010000000,  0.191405440000000,  0.226858710000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.759556280000000,  0.699405970000000,  0.517799440000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.410801770000000,  0.552729660000000,  0.893525370000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.606516350000000,  0.573777050000000,  0.851132780000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 23    coordinates: [  0.393483650000000,  0.426222950000000,  0.148867220000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.589198230000000,  0.447270340000000,  0.106474630000000 ]    mass: 1.007940    reduced_to: 24  - symbol: H  # 25    coordinates: [  0.300594030000000,  0.060150310000000,  0.517799440000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 26    coordinates: [  0.141927890000000,  0.589198230000000,  0.893525370000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 27    coordinates: [  0.191405440000000,  0.077468430000000,  0.773141290000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 28    coordinates: [  0.032739310000000,  0.606516350000000,  0.148867220000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 29    coordinates: [  0.907110380000000,  0.633927360000000,  0.815533890000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 30    coordinates: [  0.552729660000000,  0.141927890000000,  0.106474630000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 31    coordinates: [  0.780603670000000,  0.524738770000000,  0.560192040000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 32    coordinates: [  0.426222950000000,  0.032739310000000,  0.851132780000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 33    coordinates: [  0.077468430000000,  0.886062990000000,  0.226858710000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 34    coordinates: [  0.273183020000000,  0.907110380000000,  0.184466110000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 35    coordinates: [  0.060150310000000,  0.759556280000000,  0.482200560000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 36    coordinates: [  0.255864900000000,  0.780603670000000,  0.439807960000000 ]    mass: 1.007940    reduced_to: 24  - symbol: H  # 37    coordinates: [  0.967260690000000,  0.393483650000000,  0.851132780000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 38    coordinates: [  0.808594560000000,  0.922531570000000,  0.226858710000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 39    coordinates: [  0.858072110000000,  0.410801770000000,  0.106474630000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 40    coordinates: [  0.699405970000000,  0.939849690000000,  0.482200560000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 41    coordinates: [  0.573777050000000,  0.967260690000000,  0.148867220000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 42    coordinates: [  0.219396330000000,  0.475261230000000,  0.439807960000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 43    coordinates: [  0.447270340000000,  0.858072110000000,  0.893525370000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 44    coordinates: [  0.092889620000000,  0.366072640000000,  0.184466110000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 45    coordinates: [  0.744135100000000,  0.219396330000000,  0.560192040000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 46    coordinates: [  0.939849690000000,  0.240443720000000,  0.517799440000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 47    coordinates: [  0.726816980000000,  0.092889620000000,  0.815533890000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 48    coordinates: [  0.922531570000000,  0.113937010000000,  0.773141290000000 ]    mass: 1.007940    reduced_to: 24  - symbol: O  # 49    coordinates: [  0.727212300000000,  0.777916190000000,  0.096411470000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.515411520000000,  0.345298110000000,  0.657746510000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.484588480000000,  0.654701890000000,  0.342253490000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.272787700000000,  0.222083810000000,  0.903588530000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.282629440000000,  0.393878970000000,  0.570255200000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.836780090000000,  0.848744860000000,  0.675586820000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.163219910000000,  0.151255140000000,  0.324413180000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.717370560000000,  0.606121030000000,  0.429744800000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.321368560000000,  0.503446760000000,  0.991079850000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.555417140000000,  0.615962770000000,  0.763078130000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.444582860000000,  0.384037230000000,  0.236921870000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.678631440000000,  0.496553240000000,  0.008920150000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.393878970000000,  0.111249530000000,  0.429744800000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 62    coordinates: [  0.182078190000000,  0.678631440000000,  0.991079850000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 63    coordinates: [  0.151255140000000,  0.988035220000000,  0.675586820000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 64    coordinates: [  0.939454370000000,  0.555417140000000,  0.236921870000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 65    coordinates: [  0.949296110000000,  0.727212300000000,  0.903588530000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 66    coordinates: [  0.503446760000000,  0.182078190000000,  0.008920150000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 67    coordinates: [  0.829886580000000,  0.484588480000000,  0.657746510000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 68    coordinates: [  0.384037230000000,  0.939454370000000,  0.763078130000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 69    coordinates: [  0.988035220000000,  0.836780090000000,  0.324413180000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 70    coordinates: [  0.222083810000000,  0.949296110000000,  0.096411470000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 71    coordinates: [  0.111249530000000,  0.717370560000000,  0.570255200000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 72    coordinates: [  0.345298110000000,  0.829886580000000,  0.342253490000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 73    coordinates: [  0.060545630000000,  0.444582860000000,  0.763078130000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 74    coordinates: [  0.848744860000000,  0.011964780000000,  0.324413180000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 75    coordinates: [  0.817921810000000,  0.321368560000000,  0.008920150000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 76    coordinates: [  0.606121030000000,  0.888750470000000,  0.570255200000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 77    coordinates: [  0.615962770000000,  0.060545630000000,  0.236921870000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 78    coordinates: [  0.170113420000000,  0.515411520000000,  0.342253490000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 79    coordinates: [  0.496553240000000,  0.817921810000000,  0.991079850000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 80    coordinates: [  0.050703890000000,  0.272787700000000,  0.096411470000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 81    coordinates: [  0.654701890000000,  0.170113420000000,  0.657746510000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 82    coordinates: [  0.888750470000000,  0.282629440000000,  0.429744800000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 83    coordinates: [  0.777916190000000,  0.050703890000000,  0.903588530000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 84    coordinates: [  0.011964780000000,  0.163219910000000,  0.675586820000000 ]    mass: 15.999400    reduced_to: 60supercell:  lattice:  - [    10.503417740000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.251708870000000,     9.096226590000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.358168250000000 ] # c  points:  - symbol: Ga # 1    coordinates: [  0.333333330000000,  0.166666670000000,  0.166666670000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 69.723000    reduced_to: 2  - symbol: Ga # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 3  - symbol: Ga # 4    coordinates: [  0.833333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 69.723000    reduced_to: 4  - symbol: Ga # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 69.723000    reduced_to: 2  - symbol: Ga # 7    coordinates: [  0.166666670000000,  0.833333330000000,  0.833333330000000 ]    mass: 69.723000    reduced_to: 3  - symbol: Ga # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 4  - symbol: Ga # 9    coordinates: [  0.666666670000000,  0.833333330000000,  0.833333330000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 2  - symbol: Ga # 11    coordinates: [  0.833333330000000,  0.166666670000000,  0.166666670000000 ]    mass: 69.723000    reduced_to: 3  - symbol: Ga # 12    coordinates: [  0.166666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 69.723000    reduced_to: 4  - symbol: H  # 13    coordinates: [  0.633927360000000,  0.726816980000000,  0.184466110000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.475261230000000,  0.255864900000000,  0.560192040000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.524738770000000,  0.744135100000000,  0.439807960000000 ]    mass: 1.007940    reduced_to: 15  - 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