# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/abcf0ebc-ed5d-4eb5-bc68-f7e3dbd668e0/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 Na3MgC2ClO6 / Fd-3 (203) / materials id 23653](https://mdr.nims.go.jp/datasets/da19b3f6-fb3f-4d30-84fa-8bd79c51a58b)

## 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: "Fd-3"  number: 203  Hall_symbol: "F 2 2 3 -1d"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     7.018320555000000,     7.018320555000000 ] # a  - [     7.018320555000000,     0.000000000000000,     7.018320555000000 ] # b  - [     7.018320555000000,     7.018320555000000,     0.000000000000000 ] # c  points:  - symbol: C  # 1    coordinates: [  0.408165930000000,  0.408165930000000,  0.775502210000000 ]    mass: 12.010700  - symbol: C  # 2    coordinates: [  0.408165930000000,  0.775502210000000,  0.408165930000000 ]    mass: 12.010700  - symbol: C  # 3    coordinates: [  0.408165930000000,  0.408165930000000,  0.408165930000000 ]    mass: 12.010700  - symbol: C  # 4    coordinates: [  0.775502210000000,  0.408165930000000,  0.408165930000000 ]    mass: 12.010700  - symbol: C  # 5    coordinates: [  0.841834070000000,  0.841834070000000,  0.474497790000000 ]    mass: 12.010700  - symbol: C  # 6    coordinates: [  0.841834070000000,  0.474497790000000,  0.841834070000000 ]    mass: 12.010700  - symbol: C  # 7    coordinates: [  0.841834070000000,  0.841834070000000,  0.841834070000000 ]    mass: 12.010700  - symbol: C  # 8    coordinates: [  0.474497790000000,  0.841834070000000,  0.841834070000000 ]    mass: 12.010700  - symbol: O  # 9    coordinates: [  0.443335330000000,  0.777360090000000,  0.263104030000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.263104030000000,  0.516200550000000,  0.443335330000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.443335330000000,  0.516200550000000,  0.777360090000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.516200550000000,  0.263104030000000,  0.777360090000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.263104030000000,  0.777360090000000,  0.516200550000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.516200550000000,  0.777360090000000,  0.443335330000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.443335330000000,  0.263104030000000,  0.516200550000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.263104030000000,  0.443335330000000,  0.777360090000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.777360090000000,  0.443335330000000,  0.516200550000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.777360090000000,  0.516200550000000,  0.263104030000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.986895970000000,  0.806664670000000,  0.472639910000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.806664670000000,  0.986895970000000,  0.733799450000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.733799450000000,  0.472639910000000,  0.806664670000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.733799450000000,  0.806664670000000,  0.986895970000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.986895970000000,  0.472639910000000,  0.733799450000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.733799450000000,  0.986895970000000,  0.472639910000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.806664670000000,  0.733799450000000,  0.472639910000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.986895970000000,  0.733799450000000,  0.806664670000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.777360090000000,  0.263104030000000,  0.443335330000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.806664670000000,  0.472639910000000,  0.986895970000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.472639910000000,  0.733799450000000,  0.986895970000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.472639910000000,  0.806664670000000,  0.733799450000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.472639910000000,  0.986895970000000,  0.806664670000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.516200550000000,  0.443335330000000,  0.263104030000000 ]    mass: 15.999400  - symbol: Na # 33    coordinates: [  0.226191610000000,  0.773808390000000,  0.773808390000000 ]    mass: 22.989769  - symbol: Na # 34    coordinates: [  0.226191610000000,  0.773808390000000,  0.226191610000000 ]    mass: 22.989769  - symbol: Na # 35    coordinates: [  0.773808390000000,  0.226191610000000,  0.773808390000000 ]    mass: 22.989769  - symbol: Na # 36    coordinates: [  0.773808390000000,  0.773808390000000,  0.226191610000000 ]    mass: 22.989769  - symbol: Na # 37    coordinates: [  0.773808390000000,  0.226191610000000,  0.226191610000000 ]    mass: 22.989769  - symbol: Na # 38    coordinates: [  0.023808390000000,  0.023808390000000,  0.476191610000000 ]    mass: 22.989769  - symbol: Na # 39    coordinates: [  0.023808390000000,  0.476191610000000,  0.023808390000000 ]    mass: 22.989769  - symbol: Na # 40    coordinates: [  0.476191610000000,  0.023808390000000,  0.476191610000000 ]    mass: 22.989769  - symbol: Na # 41    coordinates: [  0.476191610000000,  0.476191610000000,  0.023808390000000 ]    mass: 22.989769  - symbol: Na # 42    coordinates: [  0.476191610000000,  0.023808390000000,  0.023808390000000 ]    mass: 22.989769  - symbol: Na # 43    coordinates: [  0.226191610000000,  0.226191610000000,  0.773808390000000 ]    mass: 22.989769  - symbol: Na # 44    coordinates: [  0.023808390000000,  0.476191610000000,  0.476191610000000 ]    mass: 22.989769  - symbol: Mg # 45    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 24.305000  - symbol: Mg # 46    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 24.305000  - symbol: Mg # 47    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 24.305000  - symbol: Mg # 48    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 24.305000  - symbol: Cl # 49    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 35.453000  - symbol: Cl # 50    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 35.453000  - symbol: Cl # 51    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 35.453000  - symbol: Cl # 52    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 35.453000  reciprocal_lattice: # without 2pi  - [    -0.071242114987722,     0.071242114987722,     0.071242114987722 ] # a*  - [     0.071242114987722,    -0.071242114987722,     0.071242114987722 ] # b*  - [     0.071242114987722,     0.071242114987722,    -0.071242114987722 ] # c*unit_cell:  lattice:  - [    14.036641110000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.036641110000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.036641110000000 ] # c  points:  - symbol: C  # 1    coordinates: [  0.591834070000000,  0.591834070000000,  0.408165930000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 2    coordinates: [  0.591834070000000,  0.408165930000000,  0.591834070000000 ]    mass: 12.010700    reduced_to: 2  - symbol: C  # 3    coordinates: [  0.408165930000000,  0.408165930000000,  0.408165930000000 ]    mass: 12.010700    reduced_to: 3  - symbol: C  # 4    coordinates: [  0.908165930000000,  0.591834070000000,  0.091834070000000 ]    mass: 12.010700    reduced_to: 4  - symbol: C  # 5    coordinates: [  0.658165930000000,  0.658165930000000,  0.841834070000000 ]    mass: 12.010700    reduced_to: 5  - symbol: C  # 6    coordinates: [  0.658165930000000,  0.841834070000000,  0.658165930000000 ]    mass: 12.010700    reduced_to: 6  - symbol: C  # 7    coordinates: [  0.841834070000000,  0.841834070000000,  0.841834070000000 ]    mass: 12.010700    reduced_to: 7  - symbol: C  # 8    coordinates: [  0.341834070000000,  0.658165930000000,  0.158165930000000 ]    mass: 12.010700    reduced_to: 8  - symbol: C  # 9    coordinates: [  0.591834070000000,  0.091834070000000,  0.908165930000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 10    coordinates: [  0.591834070000000,  0.908165930000000,  0.091834070000000 ]    mass: 12.010700    reduced_to: 2  - symbol: C  # 11    coordinates: [  0.408165930000000,  0.908165930000000,  0.908165930000000 ]    mass: 12.010700    reduced_to: 3  - symbol: C  # 12    coordinates: [  0.908165930000000,  0.091834070000000,  0.591834070000000 ]    mass: 12.010700    reduced_to: 4  - symbol: C  # 13    coordinates: [  0.658165930000000,  0.158165930000000,  0.341834070000000 ]    mass: 12.010700    reduced_to: 5  - symbol: C  # 14    coordinates: [  0.658165930000000,  0.341834070000000,  0.158165930000000 ]    mass: 12.010700    reduced_to: 6  - symbol: C  # 15    coordinates: [  0.841834070000000,  0.341834070000000,  0.341834070000000 ]    mass: 12.010700    reduced_to: 7  - symbol: C  # 16    coordinates: [  0.341834070000000,  0.158165930000000,  0.658165930000000 ]    mass: 12.010700    reduced_to: 8  - symbol: C  # 17    coordinates: [  0.091834070000000,  0.591834070000000,  0.908165930000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 18    coordinates: [  0.091834070000000,  0.408165930000000,  0.091834070000000 ]    mass: 12.010700    reduced_to: 2  - symbol: C  # 19    coordinates: [  0.908165930000000,  0.408165930000000,  0.908165930000000 ]    mass: 12.010700    reduced_to: 3  - symbol: C  # 20    coordinates: [  0.408165930000000,  0.591834070000000,  0.591834070000000 ]    mass: 12.010700    reduced_to: 4  - symbol: C  # 21    coordinates: [  0.158165930000000,  0.658165930000000,  0.341834070000000 ]    mass: 12.010700    reduced_to: 5  - symbol: C  # 22    coordinates: [  0.158165930000000,  0.841834070000000,  0.158165930000000 ]    mass: 12.010700    reduced_to: 6  - symbol: C  # 23    coordinates: [  0.341834070000000,  0.841834070000000,  0.341834070000000 ]    mass: 12.010700    reduced_to: 7  - symbol: C  # 24    coordinates: [  0.841834070000000,  0.658165930000000,  0.658165930000000 ]    mass: 12.010700    reduced_to: 8  - symbol: C  # 25    coordinates: [  0.091834070000000,  0.091834070000000,  0.408165930000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 26    coordinates: [  0.091834070000000,  0.908165930000000,  0.591834070000000 ]    mass: 12.010700    reduced_to: 2  - symbol: C  # 27    coordinates: [  0.908165930000000,  0.908165930000000,  0.408165930000000 ]    mass: 12.010700    reduced_to: 3  - symbol: C  # 28    coordinates: [  0.408165930000000,  0.091834070000000,  0.091834070000000 ]    mass: 12.010700    reduced_to: 4  - symbol: C  # 29    coordinates: [  0.158165930000000,  0.158165930000000,  0.841834070000000 ]    mass: 12.010700    reduced_to: 5  - symbol: C  # 30    coordinates: [  0.158165930000000,  0.341834070000000,  0.658165930000000 ]    mass: 12.010700    reduced_to: 6  - symbol: C  # 31    coordinates: [  0.341834070000000,  0.341834070000000,  0.841834070000000 ]    mass: 12.010700    reduced_to: 7  - symbol: C  # 32    coordinates: [  0.841834070000000,  0.158165930000000,  0.158165930000000 ]    mass: 12.010700    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.520232060000000,  0.853219680000000,  0.110347710000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.479767940000000,  0.853219680000000,  0.889652290000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.646780320000000,  0.610347710000000,  0.479767940000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.520232060000000,  0.646780320000000,  0.389652290000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.646780320000000,  0.389652290000000,  0.520232060000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.610347710000000,  0.479767940000000,  0.646780320000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.389652290000000,  0.479767940000000,  0.353219680000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.610347710000000,  0.520232060000000,  0.353219680000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.979767940000000,  0.646780320000000,  0.110347710000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.889652290000000,  0.520232060000000,  0.146780320000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.639652290000000,  0.729767940000000,  0.896780320000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.860347710000000,  0.770232060000000,  0.896780320000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.639652290000000,  0.770232060000000,  0.603219680000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.896780320000000,  0.860347710000000,  0.770232060000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.603219680000000,  0.860347710000000,  0.729767940000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.729767940000000,  0.603219680000000,  0.860347710000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.603219680000000,  0.639652290000000,  0.770232060000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.770232060000000,  0.396780320000000,  0.360347710000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.853219680000000,  0.610347710000000,  0.020232060000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.729767940000000,  0.396780320000000,  0.139652290000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.360347710000000,  0.729767940000000,  0.103219680000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.270232060000000,  0.603219680000000,  0.139652290000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.396780320000000,  0.639652290000000,  0.229767940000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.353219680000000,  0.389652290000000,  0.479767940000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.520232060000000,  0.353219680000000,  0.610347710000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.479767940000000,  0.353219680000000,  0.389652290000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 59    coordinates: [  0.646780320000000,  0.110347710000000,  0.979767940000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.520232060000000,  0.146780320000000,  0.889652290000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 61    coordinates: [  0.646780320000000,  0.889652290000000,  0.020232060000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.610347710000000,  0.979767940000000,  0.146780320000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 63    coordinates: [  0.389652290000000,  0.979767940000000,  0.853219680000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.610347710000000,  0.020232060000000,  0.853219680000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 65    coordinates: [  0.979767940000000,  0.146780320000000,  0.610347710000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.889652290000000,  0.020232060000000,  0.646780320000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 67    coordinates: [  0.639652290000000,  0.229767940000000,  0.396780320000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 68    coordinates: [  0.860347710000000,  0.270232060000000,  0.396780320000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 69    coordinates: [  0.639652290000000,  0.270232060000000,  0.103219680000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 70    coordinates: [  0.896780320000000,  0.360347710000000,  0.270232060000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 71    coordinates: [  0.603219680000000,  0.360347710000000,  0.229767940000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 72    coordinates: [  0.729767940000000,  0.103219680000000,  0.360347710000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 73    coordinates: [  0.603219680000000,  0.139652290000000,  0.270232060000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 74    coordinates: [  0.770232060000000,  0.896780320000000,  0.860347710000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 75    coordinates: [  0.853219680000000,  0.110347710000000,  0.520232060000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 76    coordinates: [  0.729767940000000,  0.896780320000000,  0.639652290000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 77    coordinates: [  0.360347710000000,  0.229767940000000,  0.603219680000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 78    coordinates: [  0.270232060000000,  0.103219680000000,  0.639652290000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 79    coordinates: [  0.396780320000000,  0.139652290000000,  0.729767940000000 ]    mass: 15.999400    reduced_to: 55  - 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