# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5d0b385b-0bcd-4fc9-926c-06de15f639e6/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 Nb2Cd2O7 / Ima2 (46) / materials id 560530](https://mdr.nims.go.jp/datasets/312aad30-40bd-44dc-92cc-f2c4b2f3e854)

## 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: "Ima2"  number: 46  Hall_symbol: "I 2 -2a"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -3.680607445000000,     5.219210170000000,     3.717289275000000 ] # a  - [     3.680607445000000,    -5.219210170000000,     3.717289275000000 ] # b  - [     3.680607445000000,     5.219210170000000,    -3.717289275000000 ] # c  points:  - symbol: Nb # 1    coordinates: [  0.475137450000000,  0.481065880000000,  0.494071570000000 ]    mass: 92.906380  - symbol: Nb # 2    coordinates: [  0.989414410000000,  0.989414410000000,  0.000000000000000 ]    mass: 92.906380  - symbol: Nb # 3    coordinates: [  0.989414410000000,  0.489414410000000,  0.500000000000000 ]    mass: 92.906380  - symbol: Nb # 4    coordinates: [  0.986994310000000,  0.981065880000000,  0.505928430000000 ]    mass: 92.906380  - symbol: Cd # 5    coordinates: [  0.000718600000000,  0.492552420000000,  0.008166180000000 ]    mass: 112.411000  - symbol: Cd # 6    coordinates: [  0.483223260000000,  0.483223260000000,  0.000000000000000 ]    mass: 112.411000  - symbol: Cd # 7    coordinates: [  0.483223260000000,  0.983223260000000,  0.500000000000000 ]    mass: 112.411000  - symbol: Cd # 8    coordinates: [  0.484386240000000,  0.992552420000000,  0.991833820000000 ]    mass: 112.411000  - symbol: O  # 9    coordinates: [  0.326902820000000,  0.651328610000000,  0.573388430000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.627204790000000,  0.251141300000000,  0.876063490000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.080313420000000,  0.762762010000000,  0.817551410000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.679358690000000,  0.751754910000000,  0.427603780000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.326902820000000,  0.253514390000000,  0.175574210000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.944151240000000,  0.255587650000000,  0.566622390000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.688965260000000,  0.377528850000000,  0.433377610000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.375077810000000,  0.751141300000000,  0.123936510000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.688965260000000,  0.755587650000000,  0.811436410000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.324151130000000,  0.251754910000000,  0.572396220000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.077940180000000,  0.753514390000000,  0.426611570000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.944151240000000,  0.877528850000000,  0.188563590000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.077940180000000,  0.151328610000000,  0.824425790000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.945210600000000,  0.262762010000000,  0.182448590000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.095799935950845,     0.134506615711256 ] # a*  - [     0.135847141394890,     0.000000000000000,     0.134506615711256 ] # b*  - [     0.135847141394890,     0.095799935950845,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     7.361214890000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.438420340000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.434578550000000 ] # c  points:  - symbol: Nb # 1    coordinates: [  0.750000000000000,  0.744071570000000,  0.731065880000000 ]    mass: 92.906380    reduced_to: 1  - symbol: Nb # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.989414410000000 ]    mass: 92.906380    reduced_to: 2  - symbol: Nb # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.989414410000000 ]    mass: 92.906380    reduced_to: 3  - symbol: Nb # 4    coordinates: [  0.250000000000000,  0.255928430000000,  0.731065880000000 ]    mass: 92.906380    reduced_to: 4  - symbol: Nb # 5    coordinates: [  0.250000000000000,  0.244071570000000,  0.231065880000000 ]    mass: 92.906380    reduced_to: 1  - symbol: Nb # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.489414410000000 ]    mass: 92.906380    reduced_to: 2  - symbol: Nb # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.489414410000000 ]    mass: 92.906380    reduced_to: 3  - symbol: Nb # 8    coordinates: [  0.750000000000000,  0.755928430000000,  0.231065880000000 ]    mass: 92.906380    reduced_to: 4  - symbol: Cd # 9    coordinates: [  0.250000000000000,  0.758166180000000,  0.242552420000000 ]    mass: 112.411000    reduced_to: 9  - symbol: Cd # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.483223260000000 ]    mass: 112.411000    reduced_to: 10  - symbol: Cd # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.483223260000000 ]    mass: 112.411000    reduced_to: 11  - symbol: Cd # 12    coordinates: [  0.750000000000000,  0.241833820000000,  0.242552420000000 ]    mass: 112.411000    reduced_to: 12  - symbol: Cd # 13    coordinates: [  0.750000000000000,  0.258166180000000,  0.742552420000000 ]    mass: 112.411000    reduced_to: 9  - symbol: Cd # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.983223260000000 ]    mass: 112.411000    reduced_to: 10  - symbol: Cd # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.983223260000000 ]    mass: 112.411000    reduced_to: 11  - symbol: Cd # 16    coordinates: [  0.250000000000000,  0.741833820000000,  0.742552420000000 ]    mass: 112.411000    reduced_to: 12  - symbol: O  # 17    coordinates: [  0.448907110000000,  0.124481320000000,  0.202421500000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.750000000000000,  0.126063490000000,  0.501141300000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.250000000000000,  0.567551410000000,  0.512762010000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.250000000000000,  0.177603780000000,  0.501754910000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.051092890000000,  0.124481320000000,  0.202421500000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.439029400000000,  0.127592990000000,  0.816558250000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.560970600000000,  0.872407010000000,  0.816558250000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.250000000000000,  0.873936510000000,  0.501141300000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.939029400000000,  0.872407010000000,  0.816558250000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.750000000000000,  0.822396220000000,  0.501754910000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.551092890000000,  0.875518680000000,  0.202421500000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.060970600000000,  0.127592990000000,  0.816558250000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.948907110000000,  0.875518680000000,  0.202421500000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.750000000000000,  0.432448590000000,  0.512762010000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.948907110000000,  0.624481320000000,  0.702421500000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 32    coordinates: [  0.250000000000000,  0.626063490000000,  0.001141300000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 33    coordinates: [  0.750000000000000,  0.067551410000000,  0.012762010000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 34    coordinates: [  0.750000000000000,  0.677603780000000,  0.001754910000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 35    coordinates: [  0.551092890000000,  0.624481320000000,  0.702421500000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 36    coordinates: [  0.939029400000000,  0.627592990000000,  0.316558250000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 37    coordinates: [  0.060970600000000,  0.372407010000000,  0.316558250000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 38    coordinates: [  0.750000000000000,  0.373936510000000,  0.001141300000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 39    coordinates: [  0.439029400000000,  0.372407010000000,  0.316558250000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 40    coordinates: [  0.250000000000000,  0.322396220000000,  0.001754910000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 41    coordinates: [  0.051092890000000,  0.375518680000000,  0.702421500000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 42    coordinates: [  0.560970600000000,  0.627592990000000,  0.316558250000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 43    coordinates: [  0.448907110000000,  0.375518680000000,  0.702421500000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 44    coordinates: [  0.250000000000000,  0.932448590000000,  0.012762010000000 ]    mass: 15.999400    reduced_to: 30supercell:  lattice:  - [    14.722429780000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.438420340000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.434578550000000 ] # c  points:  - symbol: Nb # 1    coordinates: [  0.375000000000000,  0.744071570000000,  0.731065880000000 ]    mass: 92.906380    reduced_to: 1  - symbol: Nb # 2    coordinates: [  0.875000000000000,  0.744071570000000,  0.731065880000000 ]    mass: 92.906380    reduced_to: 1  - symbol: Nb # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.989414410000000 ]    mass: 92.906380    reduced_to: 3  - symbol: Nb # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.989414410000000 ]    mass: 92.906380    reduced_to: 3  - symbol: Nb # 5    coordinates: [  0.250000000000000,  0.000000000000000,  0.989414410000000 ]    mass: 92.906380    reduced_to: 5  - symbol: Nb # 6    coordinates: [  0.750000000000000,  0.000000000000000,  0.989414410000000 ]    mass: 92.906380    reduced_to: 5  - symbol: Nb # 7    coordinates: [  0.125000000000000,  0.255928430000000,  0.731065880000000 ]    mass: 92.906380    reduced_to: 7  - symbol: Nb # 8    coordinates: [  0.625000000000000,  0.255928430000000,  0.731065880000000 ]    mass: 92.906380    reduced_to: 7  - symbol: Nb # 9    coordinates: [  0.125000000000000,  0.244071570000000,  0.231065880000000 ]    mass: 92.906380    reduced_to: 1  - symbol: Nb # 10    coordinates: [  0.625000000000000,  0.244071570000000,  0.231065880000000 ]    mass: 92.906380    reduced_to: 1  - symbol: Nb # 11    coordinates: [  0.250000000000000,  0.500000000000000,  0.489414410000000 ]    mass: 92.906380    reduced_to: 3  - symbol: Nb # 12    coordinates: [  0.750000000000000,  0.500000000000000,  0.489414410000000 ]    mass: 92.906380    reduced_to: 3  - symbol: Nb # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.489414410000000 ]    mass: 92.906380    reduced_to: 5  - symbol: Nb # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.489414410000000 ]    mass: 92.906380    reduced_to: 5  - symbol: Nb # 15    coordinates: [  0.375000000000000,  0.755928430000000,  0.231065880000000 ]    mass: 92.906380    reduced_to: 7  - symbol: Nb # 16    coordinates: [  0.875000000000000,  0.755928430000000,  0.231065880000000 ]    mass: 92.906380    reduced_to: 7  - symbol: Cd # 17    coordinates: [  0.125000000000000,  0.758166180000000,  0.242552420000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 18    coordinates: [  0.625000000000000,  0.758166180000000,  0.242552420000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.483223260000000 ]    mass: 112.411000    reduced_to: 19  - symbol: Cd # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.483223260000000 ]    mass: 112.411000    reduced_to: 19  - symbol: Cd # 21    coordinates: [  0.250000000000000,  0.000000000000000,  0.483223260000000 ]    mass: 112.411000    reduced_to: 21  - symbol: Cd # 22    coordinates: [  0.750000000000000,  0.000000000000000,  0.483223260000000 ]    mass: 112.411000    reduced_to: 21  - symbol: Cd # 23    coordinates: [  0.375000000000000,  0.241833820000000,  0.242552420000000 ]    mass: 112.411000    reduced_to: 23  - symbol: Cd # 24    coordinates: [  0.875000000000000,  0.241833820000000,  0.242552420000000 ]    mass: 112.411000    reduced_to: 23  - symbol: Cd # 25    coordinates: [  0.375000000000000,  0.258166180000000,  0.742552420000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 26    coordinates: [  0.875000000000000,  0.258166180000000,  0.742552420000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 27    coordinates: [  0.250000000000000,  0.500000000000000,  0.983223260000000 ]    mass: 112.411000    reduced_to: 19  - symbol: Cd # 28    coordinates: [  0.750000000000000,  0.500000000000000,  0.983223260000000 ]    mass: 112.411000    reduced_to: 19  - symbol: Cd # 29    coordinates: [  0.000000000000000,  0.500000000000000,  0.983223260000000 ]    mass: 112.411000    reduced_to: 21  - symbol: Cd # 30    coordinates: [  0.500000000000000,  0.500000000000000,  0.983223260000000 ]    mass: 112.411000    reduced_to: 21  - symbol: Cd # 31    coordinates: [  0.125000000000000,  0.741833820000000,  0.742552420000000 ]    mass: 112.411000    reduced_to: 23  - symbol: Cd # 32    coordinates: [  0.625000000000000,  0.741833820000000,  0.742552420000000 ]    mass: 112.411000    reduced_to: 23  - symbol: O  # 33    coordinates: [  0.224453555000000,  0.124481320000000,  0.202421500000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.724453555000000,  0.124481320000000,  0.202421500000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.375000000000000,  0.126063490000000,  0.501141300000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.875000000000000,  0.126063490000000,  0.501141300000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.125000000000000,  0.567551410000000,  0.512762010000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.625000000000000,  0.567551410000000,  0.512762010000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.125000000000000,  0.177603780000000,  0.501754910000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.625000000000000,  0.177603780000000,  0.501754910000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.025546445000000,  0.124481320000000,  0.202421500000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.525546445000000,  0.124481320000000,  0.202421500000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.219514700000000,  0.127592990000000,  0.816558250000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.719514700000000,  0.127592990000000,  0.816558250000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.280485300000000,  0.872407010000000,  0.816558250000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.780485300000000,  0.872407010000000,  0.816558250000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.125000000000000,  0.873936510000000,  0.501141300000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.625000000000000,  0.873936510000000,  0.501141300000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.469514700000000,  0.872407010000000,  0.816558250000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.969514700000000,  0.872407010000000,  0.816558250000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.375000000000000,  0.822396220000000,  0.501754910000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.875000000000000,  0.822396220000000,  0.501754910000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.275546445000000,  0.875518680000000,  0.202421500000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.775546445000000,  0.875518680000000,  0.202421500000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.030485300000000,  0.127592990000000,  0.816558250000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.530485300000000,  0.127592990000000,  0.816558250000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.474453555000000,  0.875518680000000,  0.202421500000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.974453555000000,  0.875518680000000,  0.202421500000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.375000000000000,  0.432448590000000,  0.512762010000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.875000000000000,  0.432448590000000,  0.512762010000000 ]    mass: 15.999400    reduced_to: 59  - 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