# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4cd7300a-87bf-465d-bb64-0df7bf05057b/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 RbGeCl3 / P2_1/m (11) / materials id 27369](https://mdr.nims.go.jp/datasets/2402bb88-c642-4aa0-b7f7-37cbb41ca938)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "P2_1/m"  number: 11  Hall_symbol: "-P 2yb"supercell_matrix:- [   3,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     5.737257120000000,     0.000000000000000,     0.081931220000000 ] # a  - [     0.000000000000000,     6.968138120000000,     0.000000000000000 ] # b  - [    -2.339373860000000,     0.000000000000000,     7.562675440000000 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.665161260000000,  0.250000000000000,  0.120725330000000 ]    mass: 35.453000  - symbol: Cl # 2    coordinates: [  0.334838740000000,  0.750000000000000,  0.879274670000000 ]    mass: 35.453000  - symbol: Cl # 3    coordinates: [  0.814863250000000,  0.504065680000000,  0.682088940000000 ]    mass: 35.453000  - symbol: Cl # 4    coordinates: [  0.185136750000000,  0.004065680000000,  0.317911060000000 ]    mass: 35.453000  - symbol: Cl # 5    coordinates: [  0.814863250000000,  0.995934320000000,  0.682088940000000 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.185136750000000,  0.495934320000000,  0.317911060000000 ]    mass: 35.453000  - symbol: Ge # 7    coordinates: [  0.068640940000000,  0.250000000000000,  0.112845190000000 ]    mass: 72.640000  - symbol: Ge # 8    coordinates: [  0.931359060000000,  0.750000000000000,  0.887154810000000 ]    mass: 72.640000  - symbol: Rb # 9    coordinates: [  0.323073610000000,  0.250000000000000,  0.701575480000000 ]    mass: 85.467800  - symbol: Rb # 10    coordinates: [  0.676926390000000,  0.750000000000000,  0.298424520000000 ]    mass: 85.467800  reciprocal_lattice: # without 2pi  - [     0.173532749370271,     0.000000000000000,     0.053679148464256 ] # a*  - [     0.000000000000000,     0.143510358546108,     0.000000000000000 ] # b*  - [    -0.001879989426845,     0.000000000000000,     0.131646797456346 ] # c*unit_cell:  lattice:  - [     5.737257120000000,     0.000000000000000,     0.081931220000000 ] # a  - [     0.000000000000000,     6.968138120000000,     0.000000000000000 ] # b  - [    -2.339373860000000,     0.000000000000000,     7.562675440000000 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.665161260000000,  0.250000000000000,  0.120725330000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.334838740000000,  0.750000000000000,  0.879274670000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.814863250000000,  0.504065680000000,  0.682088940000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.185136750000000,  0.004065680000000,  0.317911060000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 5    coordinates: [  0.814863250000000,  0.995934320000000,  0.682088940000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.185136750000000,  0.495934320000000,  0.317911060000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Ge # 7    coordinates: [  0.068640940000000,  0.250000000000000,  0.112845190000000 ]    mass: 72.640000    reduced_to: 7  - symbol: Ge # 8    coordinates: [  0.931359060000000,  0.750000000000000,  0.887154810000000 ]    mass: 72.640000    reduced_to: 8  - symbol: Rb # 9    coordinates: [  0.323073610000000,  0.250000000000000,  0.701575480000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 10    coordinates: [  0.676926390000000,  0.750000000000000,  0.298424520000000 ]    mass: 85.467800    reduced_to: 10supercell:  lattice:  - [    17.211771360000000,     0.000000000000000,     0.245793660000000 ] # a  - [     0.000000000000000,    13.936276240000000,     0.000000000000000 ] # b  - [    -4.678747720000000,     0.000000000000000,    15.125350879999999 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.221720420000000,  0.125000000000000,  0.060362665000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.555053753333333,  0.125000000000000,  0.060362665000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 3    coordinates: [  0.888387086666667,  0.125000000000000,  0.060362665000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 4    coordinates: [  0.221720420000000,  0.625000000000000,  0.060362665000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 5    coordinates: [  0.555053753333333,  0.625000000000000,  0.060362665000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 6    coordinates: [  0.888387086666667,  0.625000000000000,  0.060362665000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 7    coordinates: [  0.221720420000000,  0.125000000000000,  0.560362665000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 8    coordinates: [  0.555053753333333,  0.125000000000000,  0.560362665000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 9    coordinates: [  0.888387086666667,  0.125000000000000,  0.560362665000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 10    coordinates: [  0.221720420000000,  0.625000000000000,  0.560362665000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 11    coordinates: [  0.555053753333333,  0.625000000000000,  0.560362665000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 12    coordinates: [  0.888387086666667,  0.625000000000000,  0.560362665000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 13    coordinates: [  0.111612913333333,  0.375000000000000,  0.439637335000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.444946246666667,  0.375000000000000,  0.439637335000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 15    coordinates: [  0.778279580000000,  0.375000000000000,  0.439637335000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 16    coordinates: [  0.111612913333333,  0.875000000000000,  0.439637335000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 17    coordinates: [  0.444946246666667,  0.875000000000000,  0.439637335000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 18    coordinates: [  0.778279580000000,  0.875000000000000,  0.439637335000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 19    coordinates: [  0.111612913333333,  0.375000000000000,  0.939637335000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 20    coordinates: [  0.444946246666667,  0.375000000000000,  0.939637335000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 21    coordinates: [  0.778279580000000,  0.375000000000000,  0.939637335000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 22    coordinates: [  0.111612913333333,  0.875000000000000,  0.939637335000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 23    coordinates: [  0.444946246666667,  0.875000000000000,  0.939637335000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 24    coordinates: [  0.778279580000000,  0.875000000000000,  0.939637335000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 25    coordinates: [  0.271621083333333,  0.252032840000000,  0.341044470000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.604954416666667,  0.252032840000000,  0.341044470000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 27    coordinates: [  0.938287750000000,  0.252032840000000,  0.341044470000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 28    coordinates: [  0.271621083333333,  0.752032840000000,  0.341044470000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 29    coordinates: [  0.604954416666667,  0.752032840000000,  0.341044470000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 30    coordinates: [  0.938287750000000,  0.752032840000000,  0.341044470000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 31    coordinates: [  0.271621083333333,  0.252032840000000,  0.841044470000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 32    coordinates: [  0.604954416666667,  0.252032840000000,  0.841044470000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 33    coordinates: [  0.938287750000000,  0.252032840000000,  0.841044470000000 ]    mass: 35.453000    reduced_to: 25  - 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symbol: Rb # 106    coordinates: [  0.107691203333333,  0.625000000000000,  0.850787740000000 ]    mass: 85.467800    reduced_to: 97  - symbol: Rb # 107    coordinates: [  0.441024536666667,  0.625000000000000,  0.850787740000000 ]    mass: 85.467800    reduced_to: 97  - symbol: Rb # 108    coordinates: [  0.774357870000000,  0.625000000000000,  0.850787740000000 ]    mass: 85.467800    reduced_to: 97  - symbol: Rb # 109    coordinates: [  0.225642130000000,  0.375000000000000,  0.149212260000000 ]    mass: 85.467800    reduced_to: 109  - symbol: Rb # 110    coordinates: [  0.558975463333333,  0.375000000000000,  0.149212260000000 ]    mass: 85.467800    reduced_to: 109  - symbol: Rb # 111    coordinates: [  0.892308796666667,  0.375000000000000,  0.149212260000000 ]    mass: 85.467800    reduced_to: 109  - symbol: Rb # 112    coordinates: [  0.225642130000000,  0.875000000000000,  0.149212260000000 ]    mass: 85.467800    reduced_to: 109  - symbol: Rb # 113    coordinates: [  0.558975463333333,  0.875000000000000,  0.149212260000000 ]    mass: 85.467800    reduced_to: 109  - symbol: Rb # 114    coordinates: [  0.892308796666667,  0.875000000000000,  0.149212260000000 ]    mass: 85.467800    reduced_to: 109  - symbol: Rb # 115    coordinates: [  0.225642130000000,  0.375000000000000,  0.649212260000000 ]    mass: 85.467800    reduced_to: 109  - symbol: Rb # 116    coordinates: [  0.558975463333333,  0.375000000000000,  0.649212260000000 ]    mass: 85.467800    reduced_to: 109  - symbol: Rb # 117    coordinates: [  0.892308796666667,  0.375000000000000,  0.649212260000000 ]    mass: 85.467800    reduced_to: 109  - symbol: Rb # 118    coordinates: [  0.225642130000000,  0.875000000000000,  0.649212260000000 ]    mass: 85.467800    reduced_to: 109  - symbol: Rb # 119    coordinates: [  0.558975463333333,  0.875000000000000,  0.649212260000000 ]    mass: 85.467800    reduced_to: 109  - symbol: Rb # 120    coordinates: [  0.892308796666667,  0.875000000000000,  0.649212260000000 ]    mass: 85.467800    reduced_to: 109born_effective_charge:- # 1 (Cl)  - [ -2.478039810000000,  0.000000000000000,  0.012735250000000 ]  - [  0.000000000000000, -0.607346350000000,  0.000000000000000 ]  - [ -0.189834600000000,  0.000000000000000, -0.539614750000000 ]- # 2 (Cl)  - [ -2.478039810000000,  0.000000000000000,  0.012735250000000 ]  - [  0.000000000000000, -0.607346350000000,  0.000000000000000 ]  - [ -0.189834600000000,  0.000000000000000, -0.539614750000000 ]- # 3 (Cl)  - [ -0.591923450000000, -0.162678470000000, -0.171645500000000 ]  - [ -0.052719820000000, -1.490271280000000, -0.798775350000000 ]  - [ -0.061361740000000, -0.456977370000000, -1.220032950000000 ]- # 4 (Cl)  - [ -0.591923450000000,  0.162678470000000, -0.171645500000000 ]  - [  0.052719820000000, -1.490271280000000,  0.798775350000000 ]  - [ -0.061361740000000,  0.456977370000000, -1.220032950000000 ]- # 5 (Cl)  - [ -0.591923450000000,  0.162678470000000, -0.171645500000000 ]  - [  0.052719820000000, -1.490271280000000,  0.798775350000000 ]  - [ -0.061361740000000,  0.456977370000000, -1.220032950000000 ]- # 6 (Cl)  - [ -0.591923450000000, -0.162678470000000, -0.171645500000000 ]  - [ -0.052719820000000, -1.490271280000000, -0.798775350000000 ]  - [ -0.061361740000000, -0.456977370000000, -1.220032950000000 ]- # 7 (Ge)  - [  2.343882230000000,  0.000000000000000,  0.307129540000000 ]  - [  0.000000000000000,  2.339906020000000,  0.000000000000000 ]  - [  0.318079880000000,  0.000000000000000,  1.630432840000000 ]- # 8 (Ge)  - [  2.343882230000000,  0.000000000000000,  0.307129540000000 ]  - [  0.000000000000000,  2.339906020000000,  0.000000000000000 ]  - [  0.318079880000000,  0.000000000000000,  1.630432840000000 ]- # 9 (Rb)  - [  1.318004480000000,  0.000000000000000,  0.023426210000000 ]  - [  0.000000000000000,  1.247982880000000,  0.000000000000000 ]  - [ -0.005521790000000,  0.000000000000000,  1.349247820000000 ]- # 10 (Rb)  - [  1.318004480000000,  0.000000000000000,  0.023426210000000 ]  - [  0.000000000000000,  1.247982880000000,  0.000000000000000 ]  - [ -0.005521790000000,  0.000000000000000,  1.349247820000000 ]dielectric_constant:  - [  3.356482870000000,  0.000000000000000,  0.094775860000000 ]  - [  0.000000000000000,  3.159955180000000,  0.000000000000000 ]  - [  0.094778790000000,  0.000000000000000,  2.881003510000000 ]displacements:- atom:    1  displacement:    [   0.0099989804845741,  0.0000000000000000,  0.0001427909979843 ]  forces:  - [  -0.0882679300000000,  0.0000000000000000, -0.0160559000000000 ]  - [  -0.0122587000000000,  0.0000000000000000, -0.0141685100000000 ]  - [  -0.0122927500000000,  0.0000000000000000, -0.0147354900000000 ]  - [  -0.0188303300000000,  0.0000000000000000, -0.0144334400000000 ]  - [  -0.0176670600000000,  0.0000000000000000, -0.0144401800000000 ]  - [  -0.0176641400000000,  0.0000000000000000, -0.0143853700000000 ]  - [  -0.0183712200000000,  0.0000000000000000, -0.0145231700000000 ]  - [  -0.0178053200000000,  0.0000000000000000, -0.0143097300000000 ]  - [  -0.0178039400000000,  0.0000000000000000, -0.0143272000000000 ]  - [  -0.0181928000000000,  0.0000000000000000, -0.0144703400000000 ]  - [  -0.0179139100000000,  0.0000000000000000, -0.0143813100000000 ]  - 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