# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d30bcd86-5b30-496d-9d46-0f1bbd167ae5/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 Cs3B12H12I / R-3m (166) / materials id 643710](https://mdr.nims.go.jp/datasets/9b7e68e8-0bda-44d9-9ba5-621da0fad188)

## 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:  - [     5.265949056666671,     3.040297113333330,     3.899282723333329 ] # a  - [    -5.265949063333327,     3.040297113333330,     3.899282723333329 ] # b  - [     0.000000006666672,    -6.080594226666669,     3.899282723333329 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.500000000000000,  0.999999990000001,  0.500000000000000 ]    mass: 132.905452  - symbol: Cs # 2    coordinates: [  0.000000000000000,  0.499999990000001,  0.500000000000000 ]    mass: 132.905452  - symbol: Cs # 3    coordinates: [  0.500000000000000,  0.499999990000001,  0.000000000000000 ]    mass: 132.905452  - symbol: B  # 4    coordinates: [  0.058586000000000,  0.058586000000000,  0.227029430000000 ]    mass: 10.811000  - symbol: B  # 5    coordinates: [  0.058586000000000,  0.227029430000000,  0.058586000000000 ]    mass: 10.811000  - symbol: B  # 6    coordinates: [  0.227029430000000,  0.058586000000000,  0.058586000000000 ]    mass: 10.811000  - symbol: B  # 7    coordinates: [  0.941414000000000,  0.941414000000003,  0.772970570000000 ]    mass: 10.811000  - symbol: B  # 8    coordinates: [  0.941414000000000,  0.772970570000003,  0.941414000000000 ]    mass: 10.811000  - symbol: B  # 9    coordinates: [  0.772970570000000,  0.941414000000003,  0.941414000000000 ]    mass: 10.811000  - symbol: B  # 10    coordinates: [  0.881905970000000,  0.881905960000002,  0.154641120000000 ]    mass: 10.811000  - symbol: B  # 11    coordinates: [  0.881905970000000,  0.154641110000002,  0.881905970000000 ]    mass: 10.811000  - symbol: B  # 12    coordinates: [  0.154641120000000,  0.881905960000002,  0.881905970000000 ]    mass: 10.811000  - symbol: B  # 13    coordinates: [  0.118094030000000,  0.118094040000001,  0.845358880000000 ]    mass: 10.811000  - symbol: B  # 14    coordinates: [  0.118094030000000,  0.845358890000001,  0.118094030000000 ]    mass: 10.811000  - symbol: B  # 15    coordinates: [  0.845358880000000,  0.118094040000001,  0.118094030000000 ]    mass: 10.811000  - symbol: H  # 16    coordinates: [  0.900222400000000,  0.900222380000002,  0.609926490000000 ]    mass: 1.007940  - symbol: H  # 17    coordinates: [  0.900222400000000,  0.609926470000002,  0.900222400000000 ]    mass: 1.007940  - symbol: H  # 18    coordinates: [  0.609926490000000,  0.900222380000002,  0.900222400000000 ]    mass: 1.007940  - symbol: H  # 19    coordinates: [  0.099777600000000,  0.099777620000000,  0.390073510000000 ]    mass: 1.007940  - symbol: H  # 20    coordinates: [  0.099777600000000,  0.390073530000000,  0.099777600000000 ]    mass: 1.007940  - symbol: H  # 21    coordinates: [  0.390073510000000,  0.099777620000001,  0.099777600000000 ]    mass: 1.007940  - symbol: H  # 22    coordinates: [  0.796400070000000,  0.796400070000002,  0.265072770000000 ]    mass: 1.007940  - symbol: H  # 23    coordinates: [  0.796400070000000,  0.265072770000002,  0.796400070000000 ]    mass: 1.007940  - symbol: H  # 24    coordinates: [  0.265072770000000,  0.796400070000002,  0.796400070000000 ]    mass: 1.007940  - symbol: H  # 25    coordinates: [  0.203599930000000,  0.203599930000001,  0.734927230000000 ]    mass: 1.007940  - symbol: H  # 26    coordinates: [  0.203599930000000,  0.734927230000001,  0.203599930000000 ]    mass: 1.007940  - symbol: H  # 27    coordinates: [  0.734927230000000,  0.203599930000001,  0.203599930000000 ]    mass: 1.007940  - symbol: I  # 28    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 126.904470  reciprocal_lattice: # without 2pi  - [     0.094949646170713,     0.054819203771974,     0.085485807771430 ] # a*  - [    -0.094949646170713,     0.054819203563772,     0.085485807771431 ] # b*  - [     0.000000000000000,    -0.109638407335746,     0.085485807771430 ] # c*unit_cell:  lattice:  - [    10.531898119999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.265949070000000,     9.120891340000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.697848170000000 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.166666670000000,  0.833333330000000,  0.333333330000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 2    coordinates: [  0.666666670000000,  0.833333330000000,  0.333333330000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 3    coordinates: [  0.166666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 132.905452    reduced_to: 3  - symbol: Cs # 4    coordinates: [  0.833333330000000,  0.166666670000000,  0.666666670000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 5    coordinates: [  0.333333330000000,  0.166666670000000,  0.666666670000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 6    coordinates: [  0.833333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 132.905452    reduced_to: 3  - symbol: Cs # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 3  - symbol: B  # 10    coordinates: [  0.943852190000000,  0.887704380000000,  0.114733810000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 11    coordinates: [  0.943852190000000,  0.056147810000000,  0.114733810000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 12    coordinates: [  0.112295620000000,  0.056147810000000,  0.114733810000000 ]    mass: 10.811000    reduced_to: 12  - symbol: B  # 13    coordinates: [  0.056147810000000,  0.112295620000000,  0.885266190000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 14    coordinates: [  0.056147810000000,  0.943852190000000,  0.885266190000000 ]    mass: 10.811000    reduced_to: 14  - symbol: B  # 15    coordinates: [  0.887704380000000,  0.943852190000000,  0.885266190000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 16    coordinates: [  0.242421620000000,  0.484843230000000,  0.639484350000000 ]    mass: 10.811000    reduced_to: 16  - symbol: B  # 17    coordinates: [  0.242421620000000,  0.757578380000000,  0.639484350000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 18    coordinates: [  0.515156770000000,  0.757578380000000,  0.639484350000000 ]    mass: 10.811000    reduced_to: 18  - symbol: B  # 19    coordinates: [  0.757578380000000,  0.515156770000000,  0.360515650000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 20    coordinates: [  0.757578380000000,  0.242421620000000,  0.360515650000000 ]    mass: 10.811000    reduced_to: 20  - symbol: B  # 21    coordinates: [  0.484843230000000,  0.242421620000000,  0.360515650000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 22    coordinates: [  0.610518860000000,  0.221037720000000,  0.448067150000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 23    coordinates: [  0.610518860000000,  0.389481140000000,  0.448067150000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 24    coordinates: [  0.778962280000000,  0.389481140000000,  0.448067150000000 ]    mass: 10.811000    reduced_to: 12  - symbol: B  # 25    coordinates: [  0.722814470000000,  0.445628950000000,  0.218599520000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 26    coordinates: [  0.722814470000000,  0.277185530000000,  0.218599520000000 ]    mass: 10.811000    reduced_to: 14  - symbol: B  # 27    coordinates: [  0.554371050000000,  0.277185530000000,  0.218599520000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 28    coordinates: [  0.909088290000000,  0.818176570000000,  0.972817680000000 ]    mass: 10.811000    reduced_to: 16  - symbol: B  # 29    coordinates: [  0.909088290000000,  0.090911710000000,  0.972817680000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 30    coordinates: [  0.181823430000000,  0.090911710000000,  0.972817680000000 ]    mass: 10.811000    reduced_to: 18  - symbol: B  # 31    coordinates: [  0.424245050000000,  0.848490100000000,  0.693848980000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 32    coordinates: [  0.424245050000000,  0.575754950000000,  0.693848980000000 ]    mass: 10.811000    reduced_to: 20  - symbol: B  # 33    coordinates: [  0.151509900000000,  0.575754950000000,  0.693848980000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 34    coordinates: [  0.277185530000000,  0.554371050000000,  0.781400480000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 35    coordinates: [  0.277185530000000,  0.722814470000000,  0.781400480000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 36    coordinates: [  0.445628950000000,  0.722814470000000,  0.781400480000000 ]    mass: 10.811000    reduced_to: 12  - symbol: B  # 37    coordinates: [  0.389481140000000,  0.778962280000000,  0.551932850000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 38    coordinates: [  0.389481140000000,  0.610518860000000,  0.551932850000000 ]    mass: 10.811000    reduced_to: 14  - symbol: B  # 39    coordinates: [  0.221037720000000,  0.610518860000000,  0.551932850000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 40    coordinates: [  0.575754950000000,  0.151509900000000,  0.306151020000000 ]    mass: 10.811000    reduced_to: 16  - symbol: B  # 41    coordinates: [  0.575754950000000,  0.424245050000000,  0.306151020000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 42    coordinates: [  0.848490100000000,  0.424245050000000,  0.306151020000000 ]    mass: 10.811000    reduced_to: 18  - symbol: B  # 43    coordinates: [  0.090911710000000,  0.181823430000000,  0.027182320000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 44    coordinates: [  0.090911710000000,  0.909088290000000,  0.027182320000000 ]    mass: 10.811000    reduced_to: 20  - symbol: B  # 45    coordinates: [  0.818176570000000,  0.909088290000000,  0.027182320000000 ]    mass: 10.811000    reduced_to: 21  - symbol: H  # 46    coordinates: [  0.096765310000000,  0.193530600000000,  0.803457090000000 ]    mass: 1.007940    reduced_to: 46  - symbol: H  # 47    coordinates: [  0.096765310000000,  0.903234690000000,  0.803457090000000 ]    mass: 1.007940    reduced_to: 47  - symbol: H  # 48    coordinates: [  0.806469400000000,  0.903234690000000,  0.803457090000000 ]    mass: 1.007940    reduced_to: 48  - symbol: H  # 49    coordinates: [  0.903234690000000,  0.806469400000000,  0.196542910000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 50    coordinates: [  0.903234690000000,  0.096765310000000,  0.196542910000000 ]    mass: 1.007940    reduced_to: 50  - symbol: H  # 51    coordinates: [  0.193530600000000,  0.096765310000000,  0.196542910000000 ]    mass: 1.007940    reduced_to: 51  - symbol: H  # 52    coordinates: [  0.177109100000000,  0.354218200000000,  0.619290970000000 ]    mass: 1.007940    reduced_to: 52  - symbol: H  # 53    coordinates: [  0.177109100000000,  0.822890900000000,  0.619290970000000 ]    mass: 1.007940    reduced_to: 53  - symbol: H  # 54    coordinates: [  0.645781800000000,  0.822890900000000,  0.619290970000000 ]    mass: 1.007940    reduced_to: 54  - symbol: H  # 55    coordinates: [  0.822890900000000,  0.645781800000000,  0.380709030000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 56    coordinates: [  0.822890900000000,  0.177109100000000,  0.380709030000000 ]    mass: 1.007940    reduced_to: 56  - symbol: H  # 57    coordinates: [  0.354218200000000,  0.177109100000000,  0.380709030000000 ]    mass: 1.007940    reduced_to: 57  - symbol: H  # 58    coordinates: [  0.763431970000000,  0.526863940000000,  0.136790430000000 ]    mass: 1.007940    reduced_to: 46  - symbol: H  # 59    coordinates: [  0.763431970000000,  0.236568030000000,  0.136790430000000 ]    mass: 1.007940    reduced_to: 47  - symbol: H  # 60    coordinates: [  0.473136060000000,  0.236568030000000,  0.136790430000000 ]    mass: 1.007940    reduced_to: 48  - symbol: H  # 61    coordinates: [  0.569901360000000,  0.139802730000000,  0.529876240000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 62    coordinates: [  0.569901360000000,  0.430098640000000,  0.529876240000000 ]    mass: 1.007940    reduced_to: 50  - symbol: H  # 63    coordinates: [  0.860197270000000,  0.430098640000000,  0.529876240000000 ]    mass: 1.007940    reduced_to: 51  - symbol: H  # 64    coordinates: [  0.843775770000000,  0.687551530000000,  0.952624300000000 ]    mass: 1.007940    reduced_to: 52  - symbol: H  # 65    coordinates: [  0.843775770000000,  0.156224230000000,  0.952624300000000 ]    mass: 1.007940    reduced_to: 53  - symbol: H  # 66    coordinates: [  0.312448470000000,  0.156224230000000,  0.952624300000000 ]    mass: 1.007940    reduced_to: 54  - symbol: H  # 67    coordinates: [  0.489557570000000,  0.979115130000000,  0.714042360000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 68    coordinates: [  0.489557570000000,  0.510442430000000,  0.714042360000000 ]    mass: 1.007940    reduced_to: 56  - symbol: H  # 69    coordinates: [  0.020884870000000,  0.510442430000000,  0.714042360000000 ]    mass: 1.007940    reduced_to: 57  - symbol: H  # 70    coordinates: [  0.430098640000000,  0.860197270000000,  0.470123760000000 ]    mass: 1.007940    reduced_to: 46  - symbol: H  # 71    coordinates: [  0.430098640000000,  0.569901360000000,  0.470123760000000 ]    mass: 1.007940    reduced_to: 47  - symbol: H  # 72    coordinates: [  0.139802730000000,  0.569901360000000,  0.470123760000000 ]    mass: 1.007940    reduced_to: 48  - symbol: H  # 73    coordinates: [  0.236568030000000,  0.473136060000000,  0.863209570000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 74    coordinates: [  0.236568030000000,  0.763431970000000,  0.863209570000000 ]    mass: 1.007940    reduced_to: 50  - symbol: H  # 75    coordinates: [  0.526863940000000,  0.763431970000000,  0.863209570000000 ]    mass: 1.007940    reduced_to: 51  - symbol: H  # 76    coordinates: [  0.510442430000000,  0.020884870000000,  0.285957640000000 ]    mass: 1.007940    reduced_to: 52  - symbol: H  # 77    coordinates: [  0.510442430000000,  0.489557570000000,  0.285957640000000 ]    mass: 1.007940    reduced_to: 53  - symbol: H  # 78    coordinates: [  0.979115130000000,  0.489557570000000,  0.285957640000000 ]    mass: 1.007940    reduced_to: 54  - symbol: H  # 79    coordinates: [  0.156224230000000,  0.312448470000000,  0.047375700000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 80    coordinates: [  0.156224230000000,  0.843775770000000,  0.047375700000000 ]    mass: 1.007940    reduced_to: 56  - symbol: H  # 81    coordinates: [  0.687551530000000,  0.843775770000000,  0.047375700000000 ]    mass: 1.007940    reduced_to: 57  - 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:  - [    10.531898119999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.265949070000000,     9.120891340000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.697848170000000 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.166666670000000,  0.833333330000000,  0.333333330000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 2    coordinates: [  0.666666670000000,  0.833333330000000,  0.333333330000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 3    coordinates: [  0.166666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 132.905452    reduced_to: 3  - symbol: Cs # 4    coordinates: [  0.833333330000000,  0.166666670000000,  0.666666670000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 5    coordinates: [  0.333333330000000,  0.166666670000000,  0.666666670000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 6    coordinates: [  0.833333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 132.905452    reduced_to: 3  - symbol: Cs # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 3  - symbol: B  # 10    coordinates: [  0.943852190000000,  0.887704380000000,  0.114733810000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 11    coordinates: [  0.943852190000000,  0.056147810000000,  0.114733810000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 12    coordinates: [  0.112295620000000,  0.056147810000000,  0.114733810000000 ]    mass: 10.811000    reduced_to: 12  - symbol: B  # 13    coordinates: [  0.056147810000000,  0.112295620000000,  0.885266190000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 14    coordinates: [  0.056147810000000,  0.943852190000000,  0.885266190000000 ]    mass: 10.811000    reduced_to: 14  - symbol: B  # 15    coordinates: [  0.887704380000000,  0.943852190000000,  0.885266190000000 ]    mass: 10.811000    reduced_to: 15  - 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