# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6fbb3640-72ee-499a-83ff-94bba6ef2a4b/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 K3B12H12I / R-3m (166) / materials id 24240](https://mdr.nims.go.jp/datasets/1f73611e-4267-4b23-9741-08aefd0150f4)

## 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-3m"  number: 166  Hall_symbol: "-R 3 2\""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:  - [     5.036833523333337,     2.908017193333330,     3.690080866666663 ] # a  - [    -5.036833526666661,     2.908017193333330,     3.690080866666663 ] # b  - [     0.000000003333339,    -5.816034386666669,     3.690080866666663 ] # c  points:  - symbol: H  # 1    coordinates: [  0.275382460000000,  0.786328790000002,  0.786328800000000 ]    mass: 1.007940  - symbol: H  # 2    coordinates: [  0.786328800000000,  0.786328790000002,  0.275382460000000 ]    mass: 1.007940  - symbol: H  # 3    coordinates: [  0.786328800000000,  0.275382450000002,  0.786328800000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.213671200000000,  0.724617550000001,  0.213671200000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.590953490000000,  0.892808840000002,  0.892808810000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.892808810000000,  0.892808840000002,  0.590953490000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.892808810000000,  0.590953520000002,  0.892808810000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.107191190000000,  0.409046480000001,  0.107191190000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.409046510000000,  0.107191160000001,  0.107191190000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.107191190000000,  0.107191160000000,  0.409046510000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.724617540000000,  0.213671210000001,  0.213671200000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.213671200000000,  0.213671210000001,  0.724617540000000 ]    mass: 1.007940  - symbol: B  # 13    coordinates: [  0.123667280000000,  0.838925090000001,  0.123667280000000 ]    mass: 10.811000  - symbol: B  # 14    coordinates: [  0.876332720000000,  0.161074910000002,  0.876332720000000 ]    mass: 10.811000  - symbol: B  # 15    coordinates: [  0.876332720000000,  0.876332710000002,  0.161074920000000 ]    mass: 10.811000  - symbol: B  # 16    coordinates: [  0.161074920000000,  0.876332710000002,  0.876332720000000 ]    mass: 10.811000  - symbol: B  # 17    coordinates: [  0.238220290000000,  0.062587890000000,  0.062587910000000 ]    mass: 10.811000  - symbol: B  # 18    coordinates: [  0.062587910000000,  0.062587890000000,  0.238220290000000 ]    mass: 10.811000  - symbol: B  # 19    coordinates: [  0.062587910000000,  0.238220270000000,  0.062587910000000 ]    mass: 10.811000  - symbol: B  # 20    coordinates: [  0.937412090000000,  0.761779730000003,  0.937412090000000 ]    mass: 10.811000  - symbol: B  # 21    coordinates: [  0.761779710000000,  0.937412110000003,  0.937412090000000 ]    mass: 10.811000  - symbol: B  # 22    coordinates: [  0.937412090000000,  0.937412110000003,  0.761779710000000 ]    mass: 10.811000  - symbol: B  # 23    coordinates: [  0.838925080000000,  0.123667290000001,  0.123667280000000 ]    mass: 10.811000  - symbol: B  # 24    coordinates: [  0.123667280000000,  0.123667290000001,  0.838925080000000 ]    mass: 10.811000  - symbol: K  # 25    coordinates: [  0.000000000000000,  0.500000010000002,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 26    coordinates: [  0.500000000000000,  0.499999990000001,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 27    coordinates: [  0.500000000000000,  0.999999990000001,  0.500000000000000 ]    mass: 39.098300  - symbol: I  # 28    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 126.904470  reciprocal_lattice: # without 2pi  - [     0.099268716648720,     0.057312820300444,     0.090332257036535 ] # a*  - [    -0.099268716648720,     0.057312820186656,     0.090332257036535 ] # b*  - [     0.000000000000000,    -0.114625640487100,     0.090332257036535 ] # c*unit_cell:  lattice:  - [    10.073667049999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.036833530000000,     8.724051579999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.070242600000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.659369110000000,  0.829684550000000,  0.616013350000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.170315450000000,  0.340630890000000,  0.616013350000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.170315450000000,  0.829684550000000,  0.616013350000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.829684550000000,  0.170315450000000,  0.383986650000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.798763110000000,  0.899381570000000,  0.792190380000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.100618430000000,  0.201236890000000,  0.792190380000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.100618430000000,  0.899381570000000,  0.792190380000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.899381570000000,  0.100618430000000,  0.207809620000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.201236890000000,  0.100618430000000,  0.207809620000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.899381570000000,  0.798763110000000,  0.207809620000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.340630890000000,  0.170315450000000,  0.383986650000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.829684550000000,  0.659369110000000,  0.383986650000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.326035770000000,  0.163017890000000,  0.949346680000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 14    coordinates: [  0.836982110000000,  0.673964230000000,  0.949346680000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 15    coordinates: [  0.836982110000000,  0.163017890000000,  0.949346680000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 16    coordinates: [  0.496351220000000,  0.503648780000000,  0.717319980000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 17    coordinates: [  0.465429780000000,  0.232714900000000,  0.125523710000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 18    coordinates: [  0.767285100000000,  0.534570220000000,  0.125523710000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 19    coordinates: [  0.767285100000000,  0.232714900000000,  0.125523710000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 20    coordinates: [  0.566048240000000,  0.433951760000000,  0.541142950000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 21    coordinates: [  0.867903560000000,  0.433951760000000,  0.541142950000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 22    coordinates: [  0.566048240000000,  0.132096440000000,  0.541142950000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 23    coordinates: [  0.007297560000000,  0.503648780000000,  0.717319980000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 24    coordinates: [  0.496351220000000,  0.992702440000000,  0.717319980000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 25    coordinates: [  0.992702440000000,  0.496351220000000,  0.282680020000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 26    coordinates: [  0.503648780000000,  0.007297560000000,  0.282680020000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 27    coordinates: [  0.503648780000000,  0.496351220000000,  0.282680020000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 28    coordinates: [  0.163017890000000,  0.836982110000000,  0.050653320000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 29    coordinates: [  0.132096440000000,  0.566048240000000,  0.458857050000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 30    coordinates: [  0.433951760000000,  0.867903560000000,  0.458857050000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 31    coordinates: [  0.433951760000000,  0.566048240000000,  0.458857050000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 32    coordinates: [  0.232714900000000,  0.767285100000000,  0.874476290000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 33    coordinates: [  0.534570220000000,  0.767285100000000,  0.874476290000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 34    coordinates: [  0.232714900000000,  0.465429780000000,  0.874476290000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 35    coordinates: [  0.673964230000000,  0.836982110000000,  0.050653320000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 36    coordinates: [  0.163017890000000,  0.326035770000000,  0.050653320000000 ]    mass: 1.007940    reduced_to: 12  - symbol: B  # 37    coordinates: [  0.761580730000000,  0.238419270000000,  0.362086550000000 ]    mass: 10.811000    reduced_to: 37  - symbol: B  # 38    coordinates: [  0.238419270000000,  0.761580730000000,  0.637913450000000 ]    mass: 10.811000    reduced_to: 38  - symbol: B  # 39    coordinates: [  0.238419270000000,  0.476838530000000,  0.637913450000000 ]    mass: 10.811000    reduced_to: 39  - symbol: B  # 40    coordinates: [  0.523161470000000,  0.761580730000000,  0.637913450000000 ]    mass: 10.811000    reduced_to: 40  - symbol: B  # 41    coordinates: [  0.117088260000000,  0.058544120000000,  0.121132030000000 ]    mass: 10.811000    reduced_to: 41  - symbol: B  # 42    coordinates: [  0.941455880000000,  0.882911740000000,  0.121132030000000 ]    mass: 10.811000    reduced_to: 42  - symbol: B  # 43    coordinates: [  0.941455880000000,  0.058544120000000,  0.121132030000000 ]    mass: 10.811000    reduced_to: 43  - symbol: B  # 44    coordinates: [  0.058544120000000,  0.941455880000000,  0.878867970000000 ]    mass: 10.811000    reduced_to: 44  - symbol: B  # 45    coordinates: [  0.882911740000000,  0.941455880000000,  0.878867970000000 ]    mass: 10.811000    reduced_to: 45  - symbol: B  # 46    coordinates: [  0.058544120000000,  0.117088260000000,  0.878867970000000 ]    mass: 10.811000    reduced_to: 46  - symbol: B  # 47    coordinates: [  0.476838530000000,  0.238419270000000,  0.362086550000000 ]    mass: 10.811000    reduced_to: 47  - symbol: B  # 48    coordinates: [  0.761580730000000,  0.523161470000000,  0.362086550000000 ]    mass: 10.811000    reduced_to: 48  - symbol: B  # 49    coordinates: [  0.428247400000000,  0.571752600000000,  0.695419880000000 ]    mass: 10.811000    reduced_to: 37  - symbol: B  # 50    coordinates: [  0.905085930000000,  0.094914070000000,  0.971246790000000 ]    mass: 10.811000    reduced_to: 38  - symbol: B  # 51    coordinates: [  0.905085930000000,  0.810171860000000,  0.971246790000000 ]    mass: 10.811000    reduced_to: 39  - symbol: B  # 52    coordinates: [  0.189828140000000,  0.094914070000000,  0.971246790000000 ]    mass: 10.811000    reduced_to: 40  - symbol: B  # 53    coordinates: [  0.783754930000000,  0.391877450000000,  0.454465360000000 ]    mass: 10.811000    reduced_to: 41  - symbol: B  # 54    coordinates: [  0.608122550000000,  0.216245070000000,  0.454465360000000 ]    mass: 10.811000    reduced_to: 42  - symbol: B  # 55    coordinates: [  0.608122550000000,  0.391877450000000,  0.454465360000000 ]    mass: 10.811000    reduced_to: 43  - symbol: B  # 56    coordinates: [  0.725210790000000,  0.274789210000000,  0.212201310000000 ]    mass: 10.811000    reduced_to: 44  - symbol: B  # 57    coordinates: [  0.549578410000000,  0.274789210000000,  0.212201310000000 ]    mass: 10.811000    reduced_to: 45  - symbol: B  # 58    coordinates: [  0.725210790000000,  0.450421590000000,  0.212201310000000 ]    mass: 10.811000    reduced_to: 46  - symbol: B  # 59    coordinates: [  0.143505190000000,  0.571752600000000,  0.695419880000000 ]    mass: 10.811000    reduced_to: 47  - symbol: B  # 60    coordinates: [  0.428247400000000,  0.856494810000000,  0.695419880000000 ]    mass: 10.811000    reduced_to: 48  - symbol: B  # 61    coordinates: [  0.094914070000000,  0.905085930000000,  0.028753210000000 ]    mass: 10.811000    reduced_to: 37  - symbol: B  # 62    coordinates: [  0.571752600000000,  0.428247400000000,  0.304580120000000 ]    mass: 10.811000    reduced_to: 38  - symbol: B  # 63    coordinates: [  0.571752600000000,  0.143505190000000,  0.304580120000000 ]    mass: 10.811000    reduced_to: 39  - symbol: B  # 64    coordinates: [  0.856494810000000,  0.428247400000000,  0.304580120000000 ]    mass: 10.811000    reduced_to: 40  - symbol: B  # 65    coordinates: [  0.450421590000000,  0.725210790000000,  0.787798690000000 ]    mass: 10.811000    reduced_to: 41  - symbol: B  # 66    coordinates: [  0.274789210000000,  0.549578410000000,  0.787798690000000 ]    mass: 10.811000    reduced_to: 42  - symbol: B  # 67    coordinates: [  0.274789210000000,  0.725210790000000,  0.787798690000000 ]    mass: 10.811000    reduced_to: 43  - symbol: B  # 68    coordinates: [  0.391877450000000,  0.608122550000000,  0.545534640000000 ]    mass: 10.811000    reduced_to: 44  - symbol: B  # 69    coordinates: [  0.216245070000000,  0.608122550000000,  0.545534640000000 ]    mass: 10.811000    reduced_to: 45  - symbol: B  # 70    coordinates: [  0.391877450000000,  0.783754930000000,  0.545534640000000 ]    mass: 10.811000    reduced_to: 46  - symbol: B  # 71    coordinates: [  0.810171860000000,  0.905085930000000,  0.028753210000000 ]    mass: 10.811000    reduced_to: 47  - symbol: B  # 72    coordinates: [  0.094914070000000,  0.189828140000000,  0.028753210000000 ]    mass: 10.811000    reduced_to: 48  - symbol: K  # 73    coordinates: [  0.333333330000000,  0.166666670000000,  0.666666670000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 74    coordinates: [  0.166666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 39.098300    reduced_to: 74  - symbol: K  # 75    coordinates: [  0.166666670000000,  0.833333330000000,  0.333333330000000 ]    mass: 39.098300    reduced_to: 75  - symbol: K  # 76    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 77    coordinates: [  0.833333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 39.098300    reduced_to: 74  - symbol: K  # 78    coordinates: [  0.833333330000000,  0.166666670000000,  0.666666670000000 ]    mass: 39.098300    reduced_to: 75  - symbol: K  # 79    coordinates: [  0.666666670000000,  0.833333330000000,  0.333333330000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 80    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 74  - symbol: K  # 81    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 75  - symbol: I  # 82    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 82  - symbol: I  # 83    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 126.904470    reduced_to: 82  - symbol: I  # 84    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 126.904470    reduced_to: 82supercell:  lattice:  - [    10.073667049999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.036833530000000,     8.724051579999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.070242600000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.659369110000000,  0.829684550000000,  0.616013350000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.170315450000000,  0.340630890000000,  0.616013350000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.170315450000000,  0.829684550000000,  0.616013350000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.829684550000000,  0.170315450000000,  0.383986650000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.798763110000000,  0.899381570000000,  0.792190380000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.100618430000000,  0.201236890000000,  0.792190380000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.100618430000000,  0.899381570000000,  0.792190380000000 ]    mass: 1.007940    reduced_to: 7  - 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