# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d59bc101-b578-4f5e-bb5b-a3f7b1fa1f10/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 LiSi2BiO6 / C2/c (15) / materials id 759680](https://mdr.nims.go.jp/datasets/dc7ae3c4-5f08-4a35-8b73-ac506e34f480)

## 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: "C2/c"  number: 15  Hall_symbol: "-C 2yc"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.999456370000000,    -4.567447945000000,     0.010303095000000 ] # a  - [     4.999456370000000,     4.567447945000000,     0.010303095000000 ] # b  - [    -1.402961330000000,     0.000000000000000,     5.045716660000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.910368380000000,  0.089631620000000,  0.250000000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.089631620000000,  0.910368380000000,  0.750000000000000 ]    mass: 6.941000  - symbol: Si # 3    coordinates: [  0.811506700000000,  0.624672700000000,  0.271889610000000 ]    mass: 28.085500  - symbol: Si # 4    coordinates: [  0.624672700000000,  0.811506700000000,  0.771889610000000 ]    mass: 28.085500  - symbol: Si # 5    coordinates: [  0.375327300000000,  0.188493300000000,  0.228110390000000 ]    mass: 28.085500  - symbol: Si # 6    coordinates: [  0.188493300000000,  0.375327300000000,  0.728110390000000 ]    mass: 28.085500  - symbol: Bi # 7    coordinates: [  0.279388940000000,  0.720611060000000,  0.250000000000000 ]    mass: 208.980400  - symbol: Bi # 8    coordinates: [  0.720611060000000,  0.279388940000000,  0.750000000000000 ]    mass: 208.980400  - symbol: O  # 9    coordinates: [  0.982676800000000,  0.791265820000000,  0.356429600000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.791265820000000,  0.982676800000000,  0.856429600000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.887561050000000,  0.394191450000000,  0.177280740000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.685519510000000,  0.638649550000000,  0.518000360000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.394191450000000,  0.887561050000000,  0.677280740000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.638649550000000,  0.685519510000000,  0.018000360000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.361350450000000,  0.314480490000000,  0.981999640000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.605808550000000,  0.112438950000000,  0.322719260000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.314480490000000,  0.361350450000000,  0.481999640000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.112438950000000,  0.605808550000000,  0.822719260000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.208734180000000,  0.017323200000000,  0.143570400000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.017323200000000,  0.208734180000000,  0.643570400000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.099953598637215,    -0.109470322600469,     0.027792094390483 ] # a*  - [     0.099953598637215,     0.109470322600469,     0.027792094390483 ] # b*  - [    -0.000408200258455,     0.000000000000000,     0.198074402144985 ] # c*unit_cell:  lattice:  - [     9.998912740000000,     0.000000000000000,     0.020606190000000 ] # a  - [     0.000000000000000,     9.134895889999999,     0.000000000000000 ] # b  - [    -1.402961330000000,     0.000000000000000,     5.045716660000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.500000000000000,  0.589631620000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.500000000000000,  0.410368380000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.000000000000000,  0.089631620000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.000000000000000,  0.910368380000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Si # 5    coordinates: [  0.718089700000000,  0.906583000000000,  0.271889610000000 ]    mass: 28.085500    reduced_to: 5  - symbol: Si # 6    coordinates: [  0.718089700000000,  0.093417000000000,  0.771889610000000 ]    mass: 28.085500    reduced_to: 6  - symbol: Si # 7    coordinates: [  0.281910300000000,  0.906583000000000,  0.228110390000000 ]    mass: 28.085500    reduced_to: 7  - symbol: Si # 8    coordinates: [  0.281910300000000,  0.093417000000000,  0.728110390000000 ]    mass: 28.085500    reduced_to: 8  - symbol: Si # 9    coordinates: [  0.218089700000000,  0.406583000000000,  0.271889610000000 ]    mass: 28.085500    reduced_to: 5  - symbol: Si # 10    coordinates: [  0.218089700000000,  0.593417000000000,  0.771889610000000 ]    mass: 28.085500    reduced_to: 6  - symbol: Si # 11    coordinates: [  0.781910300000000,  0.406583000000000,  0.228110390000000 ]    mass: 28.085500    reduced_to: 7  - symbol: Si # 12    coordinates: [  0.781910300000000,  0.593417000000000,  0.728110390000000 ]    mass: 28.085500    reduced_to: 8  - symbol: Bi # 13    coordinates: [  0.500000000000000,  0.220611060000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 14    coordinates: [  0.500000000000000,  0.779388940000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 14  - symbol: Bi # 15    coordinates: [  0.000000000000000,  0.720611060000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 16    coordinates: [  0.000000000000000,  0.279388940000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 14  - symbol: O  # 17    coordinates: [  0.886971310000000,  0.904294510000000,  0.356429600000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.886971310000000,  0.095705490000000,  0.856429600000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.640876250000000,  0.753315200000000,  0.177280740000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.662084530000000,  0.976565020000000,  0.518000360000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.640876250000000,  0.246684800000000,  0.677280740000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.662084530000000,  0.023434980000000,  0.018000360000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.337915470000000,  0.976565020000000,  0.981999640000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.359123750000000,  0.753315200000000,  0.322719260000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.337915470000000,  0.023434980000000,  0.481999640000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.359123750000000,  0.246684800000000,  0.822719260000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.113028690000000,  0.904294510000000,  0.143570400000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.113028690000000,  0.095705490000000,  0.643570400000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.386971310000000,  0.404294510000000,  0.356429600000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.386971310000000,  0.595705490000000,  0.856429600000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.140876250000000,  0.253315200000000,  0.177280740000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.162084530000000,  0.476565020000000,  0.518000360000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.140876250000000,  0.746684800000000,  0.677280740000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.162084530000000,  0.523434980000000,  0.018000360000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.837915470000000,  0.476565020000000,  0.981999640000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.859123750000000,  0.253315200000000,  0.322719260000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 37    coordinates: [  0.837915470000000,  0.523434980000000,  0.481999640000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.859123750000000,  0.746684800000000,  0.822719260000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.613028690000000,  0.404294510000000,  0.143570400000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.613028690000000,  0.595705490000000,  0.643570400000000 ]    mass: 15.999400    reduced_to: 28supercell:  lattice:  - [     9.998912740000000,     0.000000000000000,     0.020606190000000 ] # a  - [     0.000000000000000,     9.134895889999999,     0.000000000000000 ] # b  - [    -2.805922660000000,     0.000000000000000,    10.091433320000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.500000000000000,  0.589631620000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.500000000000000,  0.589631620000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.500000000000000,  0.410368380000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.500000000000000,  0.410368380000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 5    coordinates: [  0.000000000000000,  0.089631620000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.000000000000000,  0.089631620000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 7    coordinates: [  0.000000000000000,  0.910368380000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 8    coordinates: [  0.000000000000000,  0.910368380000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Si # 9    coordinates: [  0.718089700000000,  0.906583000000000,  0.135944805000000 ]    mass: 28.085500    reduced_to: 9  - symbol: Si # 10    coordinates: [  0.718089700000000,  0.906583000000000,  0.635944805000000 ]    mass: 28.085500    reduced_to: 9  - symbol: Si # 11    coordinates: [  0.718089700000000,  0.093417000000000,  0.385944805000000 ]    mass: 28.085500    reduced_to: 11  - symbol: Si # 12    coordinates: [  0.718089700000000,  0.093417000000000,  0.885944805000000 ]    mass: 28.085500    reduced_to: 11  - symbol: Si # 13    coordinates: [  0.281910300000000,  0.906583000000000,  0.114055195000000 ]    mass: 28.085500    reduced_to: 13  - symbol: Si # 14    coordinates: [  0.281910300000000,  0.906583000000000,  0.614055195000000 ]    mass: 28.085500    reduced_to: 13  - symbol: Si # 15    coordinates: [  0.281910300000000,  0.093417000000000,  0.364055195000000 ]    mass: 28.085500    reduced_to: 15  - symbol: Si # 16    coordinates: [  0.281910300000000,  0.093417000000000,  0.864055195000000 ]    mass: 28.085500    reduced_to: 15  - symbol: Si # 17    coordinates: [  0.218089700000000,  0.406583000000000,  0.135944805000000 ]    mass: 28.085500    reduced_to: 9  - symbol: Si # 18    coordinates: [  0.218089700000000,  0.406583000000000,  0.635944805000000 ]    mass: 28.085500    reduced_to: 9  - symbol: Si # 19    coordinates: [  0.218089700000000,  0.593417000000000,  0.385944805000000 ]    mass: 28.085500    reduced_to: 11  - symbol: Si # 20    coordinates: [  0.218089700000000,  0.593417000000000,  0.885944805000000 ]    mass: 28.085500    reduced_to: 11  - symbol: Si # 21    coordinates: [  0.781910300000000,  0.406583000000000,  0.114055195000000 ]    mass: 28.085500    reduced_to: 13  - symbol: Si # 22    coordinates: [  0.781910300000000,  0.406583000000000,  0.614055195000000 ]    mass: 28.085500    reduced_to: 13  - symbol: Si # 23    coordinates: [  0.781910300000000,  0.593417000000000,  0.364055195000000 ]    mass: 28.085500    reduced_to: 15  - symbol: Si # 24    coordinates: [  0.781910300000000,  0.593417000000000,  0.864055195000000 ]    mass: 28.085500    reduced_to: 15  - symbol: Bi # 25    coordinates: [  0.500000000000000,  0.220611060000000,  0.125000000000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 26    coordinates: [  0.500000000000000,  0.220611060000000,  0.625000000000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 27    coordinates: [  0.500000000000000,  0.779388940000000,  0.375000000000000 ]    mass: 208.980400    reduced_to: 27  - symbol: Bi # 28    coordinates: [  0.500000000000000,  0.779388940000000,  0.875000000000000 ]    mass: 208.980400    reduced_to: 27  - symbol: Bi # 29    coordinates: [  0.000000000000000,  0.720611060000000,  0.125000000000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 30    coordinates: [  0.000000000000000,  0.720611060000000,  0.625000000000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 31    coordinates: [  0.000000000000000,  0.279388940000000,  0.375000000000000 ]    mass: 208.980400    reduced_to: 27  - symbol: Bi # 32    coordinates: [  0.000000000000000,  0.279388940000000,  0.875000000000000 ]    mass: 208.980400    reduced_to: 27  - symbol: O  # 33    coordinates: [  0.886971310000000,  0.904294510000000,  0.178214800000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.886971310000000,  0.904294510000000,  0.678214800000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.886971310000000,  0.095705490000000,  0.428214800000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.886971310000000,  0.095705490000000,  0.928214800000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.640876250000000,  0.753315200000000,  0.088640370000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.640876250000000,  0.753315200000000,  0.588640370000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.662084530000000,  0.976565020000000,  0.259000180000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.662084530000000,  0.976565020000000,  0.759000180000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.640876250000000,  0.246684800000000,  0.338640370000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.640876250000000,  0.246684800000000,  0.838640370000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.662084530000000,  0.023434980000000,  0.009000180000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.662084530000000,  0.023434980000000,  0.509000180000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.337915470000000,  0.976565020000000,  0.490999820000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.337915470000000,  0.976565020000000,  0.990999820000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.359123750000000,  0.753315200000000,  0.161359630000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.359123750000000,  0.753315200000000,  0.661359630000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.337915470000000,  0.023434980000000,  0.240999820000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.337915470000000,  0.023434980000000,  0.740999820000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.359123750000000,  0.246684800000000,  0.411359630000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.359123750000000,  0.246684800000000,  0.911359630000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.113028690000000,  0.904294510000000,  0.071785200000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.113028690000000,  0.904294510000000,  0.571785200000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.113028690000000,  0.095705490000000,  0.321785200000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.113028690000000,  0.095705490000000,  0.821785200000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.386971310000000,  0.404294510000000,  0.178214800000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.386971310000000,  0.404294510000000,  0.678214800000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 59    coordinates: [  0.386971310000000,  0.595705490000000,  0.428214800000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.386971310000000,  0.595705490000000,  0.928214800000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 61    coordinates: [  0.140876250000000,  0.253315200000000,  0.088640370000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.140876250000000,  0.253315200000000,  0.588640370000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 63    coordinates: [  0.162084530000000,  0.476565020000000,  0.259000180000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.162084530000000,  0.476565020000000,  0.759000180000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 65    coordinates: [  0.140876250000000,  0.746684800000000,  0.338640370000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.140876250000000,  0.746684800000000,  0.838640370000000 ]    mass: 15.999400    reduced_to: 41  - 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symbol: O  # 75    coordinates: [  0.859123750000000,  0.746684800000000,  0.411359630000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 76    coordinates: [  0.859123750000000,  0.746684800000000,  0.911359630000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 77    coordinates: [  0.613028690000000,  0.404294510000000,  0.071785200000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 78    coordinates: [  0.613028690000000,  0.404294510000000,  0.571785200000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 79    coordinates: [  0.613028690000000,  0.595705490000000,  0.321785200000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 80    coordinates: [  0.613028690000000,  0.595705490000000,  0.821785200000000 ]    mass: 15.999400    reduced_to: 55displacements:- atom:    1  displacement:    [   0.0099999787646969,  0.0000000000000000,  0.0000206083869096 ]  forces:  - [  -0.0177328500000000,  0.0003188600000000, -0.0017831500000000 ]  - 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