# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ee396f56-c689-47e9-b3af-1b024b921aca/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 K2Ge(IO3)6 / R-3 (148) / materials id 560685](https://mdr.nims.go.jp/datasets/68e3ca53-e7c3-4500-86d2-85de63ce184d)

## 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:  - [     5.550738163333339,     3.204720179999997,     3.725996569999996 ] # a  - [    -5.550738166666661,     3.204720169999997,     3.725996569999996 ] # b  - [     0.000000003333339,    -6.409440350000003,     3.725996569999996 ] # c  points:  - symbol: K  # 1    coordinates: [  0.326804150000000,  0.326804150000001,  0.326804150000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.673195850000000,  0.673195850000002,  0.673195850000000 ]    mass: 39.098300  - symbol: Ge # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000  - symbol: I  # 4    coordinates: [  0.629580800000000,  0.840052200000002,  0.204076540000000 ]    mass: 126.904470  - symbol: I  # 5    coordinates: [  0.204076540000000,  0.629580790000002,  0.840052210000000 ]    mass: 126.904470  - symbol: I  # 6    coordinates: [  0.370419200000000,  0.159947800000001,  0.795923460000000 ]    mass: 126.904470  - symbol: I  # 7    coordinates: [  0.840052210000000,  0.204076530000002,  0.629580800000000 ]    mass: 126.904470  - symbol: I  # 8    coordinates: [  0.795923460000000,  0.370419210000001,  0.159947790000000 ]    mass: 126.904470  - symbol: I  # 9    coordinates: [  0.159947790000000,  0.795923470000001,  0.370419200000000 ]    mass: 126.904470  - symbol: O  # 10    coordinates: [  0.817198170000000,  0.817879450000002,  0.051535760000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.109353090000000,  0.583923800000001,  0.206684170000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.583923800000000,  0.206684170000001,  0.109353090000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.948464240000000,  0.182801830000001,  0.182120550000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.583752030000000,  0.590725840000001,  0.187961330000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.590725860000000,  0.187961310000001,  0.583752030000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.416076200000000,  0.793315830000002,  0.890646910000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.890646910000000,  0.416076200000002,  0.793315830000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.206684170000000,  0.109353090000001,  0.583923800000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.182120550000000,  0.948464240000001,  0.182801830000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.817879450000000,  0.051535760000002,  0.817198170000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.182801830000000,  0.182120550000001,  0.948464240000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.051535760000000,  0.817198170000002,  0.817879450000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.187961330000000,  0.583752010000001,  0.590725860000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.793315830000000,  0.890646910000002,  0.416076200000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.416247970000000,  0.409274160000002,  0.812038670000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.812038670000000,  0.416247990000002,  0.409274140000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.409274140000000,  0.812038690000002,  0.416247970000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.090078109411231,     0.052006620770500,     0.089461524472990 ] # a*  - [    -0.090078109504924,     0.052006620676807,     0.089461524472991 ] # b*  - [     0.000000000093693,    -0.104013241447308,     0.089461524472990 ] # c*unit_cell:  lattice:  - [    11.101476330000001,     0.000000010000000,     0.000000000000000 ] # a  - [    -5.550738170000000,     9.614160520000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.177989710000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.326804150000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.673195850000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.660137480000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.006529180000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.993470820000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.339862520000000 ]    mass: 39.098300    reduced_to: 2  - symbol: Ge # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 7  - symbol: Ge # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 72.640000    reduced_to: 7  - symbol: Ge # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 72.640000    reduced_to: 7  - symbol: I  # 10    coordinates: [  0.071677620000000,  0.353826640000000,  0.557903180000000 ]    mass: 126.904470    reduced_to: 10  - symbol: I  # 11    coordinates: [  0.646173360000000,  0.717850970000000,  0.557903180000000 ]    mass: 126.904470    reduced_to: 11  - symbol: I  # 12    coordinates: [  0.928322380000000,  0.646173360000000,  0.442096820000000 ]    mass: 126.904470    reduced_to: 12  - symbol: I  # 13    coordinates: [  0.282149030000000,  0.928322380000000,  0.557903180000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 14    coordinates: [  0.353826640000000,  0.282149030000000,  0.442096820000000 ]    mass: 126.904470    reduced_to: 14  - symbol: I  # 15    coordinates: [  0.717850970000000,  0.071677620000000,  0.442096820000000 ]    mass: 126.904470    reduced_to: 15  - symbol: I  # 16    coordinates: [  0.738344280000000,  0.687159980000000,  0.891236520000000 ]    mass: 126.904470    reduced_to: 10  - symbol: I  # 17    coordinates: [  0.312840020000000,  0.051184310000000,  0.891236520000000 ]    mass: 126.904470    reduced_to: 11  - symbol: I  # 18    coordinates: [  0.594989050000000,  0.979506690000000,  0.775430150000000 ]    mass: 126.904470    reduced_to: 12  - symbol: I  # 19    coordinates: [  0.948815690000000,  0.261655720000000,  0.891236520000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 20    coordinates: [  0.020493310000000,  0.615482360000000,  0.775430150000000 ]    mass: 126.904470    reduced_to: 14  - symbol: I  # 21    coordinates: [  0.384517640000000,  0.405010950000000,  0.775430150000000 ]    mass: 126.904470    reduced_to: 15  - symbol: I  # 22    coordinates: [  0.405010950000000,  0.020493310000000,  0.224569850000000 ]    mass: 126.904470    reduced_to: 10  - symbol: I  # 23    coordinates: [  0.979506690000000,  0.384517640000000,  0.224569850000000 ]    mass: 126.904470    reduced_to: 11  - symbol: I  # 24    coordinates: [  0.261655720000000,  0.312840020000000,  0.108763480000000 ]    mass: 126.904470    reduced_to: 12  - symbol: I  # 25    coordinates: [  0.615482360000000,  0.594989050000000,  0.224569850000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 26    coordinates: [  0.687159980000000,  0.948815690000000,  0.108763480000000 ]    mass: 126.904470    reduced_to: 14  - symbol: I  # 27    coordinates: [  0.051184310000000,  0.738344280000000,  0.108763480000000 ]    mass: 126.904470    reduced_to: 15  - symbol: O  # 28    coordinates: [  0.254993710000000,  0.510668700000000,  0.562204460000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.809366070000000,  0.093302850000000,  0.299987020000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.283936780000000,  0.190633930000000,  0.299987020000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.510668700000000,  0.255674990000000,  0.437795540000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.129605630000000,  0.266185070000000,  0.454146400000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.136579460000000,  0.870394370000000,  0.454146400000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.716063220000000,  0.809366070000000,  0.700012980000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.190633930000000,  0.906697150000000,  0.700012980000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.906697150000000,  0.716063220000000,  0.299987020000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.744325010000000,  0.254993710000000,  0.437795540000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.255674990000000,  0.745006290000000,  0.562204460000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.745006290000000,  0.489331300000000,  0.437795540000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.489331300000000,  0.744325010000000,  0.562204460000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.733814930000000,  0.863420540000000,  0.454146400000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.093302850000000,  0.283936780000000,  0.700012980000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.870394370000000,  0.733814930000000,  0.545853600000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.266185070000000,  0.136579460000000,  0.545853600000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.863420540000000,  0.129605630000000,  0.545853600000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.921660370000000,  0.844002030000000,  0.895537790000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 47    coordinates: [  0.476032740000000,  0.426636190000000,  0.633320350000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 48    coordinates: [  0.950603450000000,  0.523967260000000,  0.633320350000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 49    coordinates: [  0.177335360000000,  0.589008320000000,  0.771128870000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 50    coordinates: [  0.796272290000000,  0.599518410000000,  0.787479740000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 51    coordinates: [  0.803246120000000,  0.203727710000000,  0.787479740000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 52    coordinates: [  0.382729880000000,  0.142699400000000,  0.033346320000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 53    coordinates: [  0.857300600000000,  0.240030480000000,  0.033346320000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 54    coordinates: [  0.573363810000000,  0.049396550000000,  0.633320350000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 55    coordinates: [  0.410991680000000,  0.588327040000000,  0.771128870000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 56    coordinates: [  0.922341660000000,  0.078339630000000,  0.895537790000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 57    coordinates: [  0.411672960000000,  0.822664640000000,  0.771128870000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 58    coordinates: [  0.155997970000000,  0.077658340000000,  0.895537790000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 59    coordinates: [  0.400481590000000,  0.196753880000000,  0.787479740000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 60    coordinates: [  0.759969520000000,  0.617270120000000,  0.033346320000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 61    coordinates: [  0.537061040000000,  0.067148260000000,  0.879186930000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 62    coordinates: [  0.932851740000000,  0.469912790000000,  0.879186930000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 63    coordinates: [  0.530087210000000,  0.462938960000000,  0.879186930000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 64    coordinates: [  0.588327040000000,  0.177335360000000,  0.228871130000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 65    coordinates: [  0.142699400000000,  0.759969520000000,  0.966653680000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 66    coordinates: [  0.617270120000000,  0.857300600000000,  0.966653680000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 67    coordinates: [  0.844002030000000,  0.922341660000000,  0.104462210000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 68    coordinates: [  0.462938960000000,  0.932851740000000,  0.120813070000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 69    coordinates: [  0.469912790000000,  0.537061040000000,  0.120813070000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 70    coordinates: [  0.049396550000000,  0.476032740000000,  0.366679650000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 71    coordinates: [  0.523967260000000,  0.573363810000000,  0.366679650000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 72    coordinates: [  0.240030480000000,  0.382729880000000,  0.966653680000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 73    coordinates: [  0.077658340000000,  0.921660370000000,  0.104462210000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 74    coordinates: [  0.589008320000000,  0.411672960000000,  0.228871130000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 75    coordinates: [  0.078339630000000,  0.155997970000000,  0.104462210000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 76    coordinates: [  0.822664640000000,  0.410991680000000,  0.228871130000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 77    coordinates: [  0.067148260000000,  0.530087210000000,  0.120813070000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 78    coordinates: [  0.426636190000000,  0.950603450000000,  0.366679650000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 79    coordinates: [  0.203727710000000,  0.400481590000000,  0.212520260000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 80    coordinates: [  0.599518410000000,  0.803246120000000,  0.212520260000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 81    coordinates: [  0.196753880000000,  0.796272290000000,  0.212520260000000 ]    mass: 15.999400    reduced_to: 45supercell:  lattice:  - [    11.101476330000001,     0.000000010000000,     0.000000000000000 ] # a  - [    -5.550738170000000,     9.614160520000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.177989710000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.326804150000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.673195850000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.660137480000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.006529180000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.993470820000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.339862520000000 ]    mass: 39.098300    reduced_to: 2  - symbol: Ge # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 7  - symbol: Ge # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 72.640000    reduced_to: 7  - symbol: Ge # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 72.640000    reduced_to: 7  - symbol: I  # 10    coordinates: [  0.071677620000000,  0.353826640000000,  0.557903180000000 ]    mass: 126.904470    reduced_to: 10  - symbol: I  # 11    coordinates: [  0.646173360000000,  0.717850970000000,  0.557903180000000 ]    mass: 126.904470    reduced_to: 11  - symbol: I  # 12    coordinates: [  0.928322380000000,  0.646173360000000,  0.442096820000000 ]    mass: 126.904470    reduced_to: 12  - symbol: I  # 13    coordinates: [  0.282149030000000,  0.928322380000000,  0.557903180000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 14    coordinates: [  0.353826640000000,  0.282149030000000,  0.442096820000000 ]    mass: 126.904470    reduced_to: 14  - symbol: I  # 15    coordinates: [  0.717850970000000,  0.071677620000000,  0.442096820000000 ]    mass: 126.904470    reduced_to: 15  - symbol: I  # 16    coordinates: [  0.738344280000000,  0.687159980000000,  0.891236520000000 ]    mass: 126.904470    reduced_to: 10  - symbol: I  # 17    coordinates: [  0.312840020000000,  0.051184310000000,  0.891236520000000 ]    mass: 126.904470    reduced_to: 11  - symbol: I  # 18    coordinates: [  0.594989050000000,  0.979506690000000,  0.775430150000000 ]    mass: 126.904470    reduced_to: 12  - 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