# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/44a26b0d-a191-4e34-a2fe-51a21e227d75/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 Ca3C3Cl2 / Cmcm (63) / materials id 28160](https://mdr.nims.go.jp/datasets/f73e38b4-7e85-4af9-8b89-f747f889fda1)

## 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: "Cmcm"  number: 63  Hall_symbol: "-C 2c 2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   3,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     1.897282270000000,    -6.632102860000000,     0.000000000000000 ] # a  - [     1.897282270000000,     6.632102860000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.438222070000000 ] # c  points:  - symbol: C  # 1    coordinates: [  0.766884740000000,  0.233115260000000,  0.134251710000000 ]    mass: 12.010700  - symbol: C  # 2    coordinates: [  0.233115260000000,  0.766884740000000,  0.865748290000000 ]    mass: 12.010700  - symbol: C  # 3    coordinates: [  0.233115260000000,  0.766884740000000,  0.634251710000000 ]    mass: 12.010700  - symbol: C  # 4    coordinates: [  0.766884740000000,  0.233115260000000,  0.365748290000000 ]    mass: 12.010700  - symbol: C  # 5    coordinates: [  0.243712060000000,  0.756287940000000,  0.750000000000000 ]    mass: 12.010700  - symbol: C  # 6    coordinates: [  0.756287940000000,  0.243712060000000,  0.250000000000000 ]    mass: 12.010700  - symbol: Cl # 7    coordinates: [  0.028610310000000,  0.971389690000000,  0.250000000000000 ]    mass: 35.453000  - symbol: Cl # 8    coordinates: [  0.971389690000000,  0.028610310000000,  0.750000000000000 ]    mass: 35.453000  - symbol: Cl # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000  - symbol: Cl # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Ca # 11    coordinates: [  0.155677990000000,  0.844322010000000,  0.060804070000000 ]    mass: 40.078000  - symbol: Ca # 12    coordinates: [  0.844322010000000,  0.155677990000000,  0.939195930000000 ]    mass: 40.078000  - symbol: Ca # 13    coordinates: [  0.844322010000000,  0.155677990000000,  0.560804070000000 ]    mass: 40.078000  - symbol: Ca # 14    coordinates: [  0.155677990000000,  0.844322010000000,  0.439195930000000 ]    mass: 40.078000  - symbol: Ca # 15    coordinates: [  0.621779710000000,  0.378220290000000,  0.750000000000000 ]    mass: 40.078000  - symbol: Ca # 16    coordinates: [  0.378220290000000,  0.621779710000000,  0.250000000000000 ]    mass: 40.078000  reciprocal_lattice: # without 2pi  - [     0.263534850826388,    -0.075390869314714,     0.000000000000000 ] # a*  - [     0.263534850826388,     0.075390869314714,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.087426174617014 ] # c*unit_cell:  lattice:  - [     3.794564540000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.264205720000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.438222070000000 ] # c  points:  - symbol: C  # 1    coordinates: [  0.000000000000000,  0.233115260000000,  0.134251710000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 2    coordinates: [  0.500000000000000,  0.266884740000000,  0.865748290000000 ]    mass: 12.010700    reduced_to: 2  - symbol: C  # 3    coordinates: [  0.500000000000000,  0.266884740000000,  0.634251710000000 ]    mass: 12.010700    reduced_to: 3  - symbol: C  # 4    coordinates: [  0.000000000000000,  0.233115260000000,  0.365748290000000 ]    mass: 12.010700    reduced_to: 4  - symbol: C  # 5    coordinates: [  0.500000000000000,  0.256287940000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 5  - symbol: C  # 6    coordinates: [  0.000000000000000,  0.243712060000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 6  - symbol: C  # 7    coordinates: [  0.500000000000000,  0.733115260000000,  0.134251710000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 8    coordinates: [  0.000000000000000,  0.766884740000000,  0.865748290000000 ]    mass: 12.010700    reduced_to: 2  - symbol: C  # 9    coordinates: [  0.000000000000000,  0.766884740000000,  0.634251710000000 ]    mass: 12.010700    reduced_to: 3  - symbol: C  # 10    coordinates: [  0.500000000000000,  0.733115260000000,  0.365748290000000 ]    mass: 12.010700    reduced_to: 4  - symbol: C  # 11    coordinates: [  0.000000000000000,  0.756287940000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 5  - symbol: C  # 12    coordinates: [  0.500000000000000,  0.743712060000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 6  - symbol: Cl # 13    coordinates: [  0.500000000000000,  0.471389690000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.000000000000000,  0.028610310000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 16    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 17    coordinates: [  0.000000000000000,  0.971389690000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 18    coordinates: [  0.500000000000000,  0.528610310000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 20    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Ca # 21    coordinates: [  0.500000000000000,  0.344322010000000,  0.060804070000000 ]    mass: 40.078000    reduced_to: 21  - symbol: Ca # 22    coordinates: [  0.000000000000000,  0.155677990000000,  0.939195930000000 ]    mass: 40.078000    reduced_to: 22  - symbol: Ca # 23    coordinates: [  0.000000000000000,  0.155677990000000,  0.560804070000000 ]    mass: 40.078000    reduced_to: 23  - symbol: Ca # 24    coordinates: [  0.500000000000000,  0.344322010000000,  0.439195930000000 ]    mass: 40.078000    reduced_to: 24  - symbol: Ca # 25    coordinates: [  0.000000000000000,  0.378220290000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 26    coordinates: [  0.500000000000000,  0.121779710000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 26  - symbol: Ca # 27    coordinates: [  0.000000000000000,  0.844322010000000,  0.060804070000000 ]    mass: 40.078000    reduced_to: 21  - symbol: Ca # 28    coordinates: [  0.500000000000000,  0.655677990000000,  0.939195930000000 ]    mass: 40.078000    reduced_to: 22  - symbol: Ca # 29    coordinates: [  0.500000000000000,  0.655677990000000,  0.560804070000000 ]    mass: 40.078000    reduced_to: 23  - symbol: Ca # 30    coordinates: [  0.000000000000000,  0.844322010000000,  0.439195930000000 ]    mass: 40.078000    reduced_to: 24  - symbol: Ca # 31    coordinates: [  0.500000000000000,  0.878220290000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 32    coordinates: [  0.000000000000000,  0.621779710000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 26supercell:  lattice:  - [    11.383693620000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.264205720000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.438222070000000 ] # c  points:  - symbol: C  # 1    coordinates: [  0.000000000000000,  0.233115260000000,  0.134251710000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 2    coordinates: [  0.333333333333333,  0.233115260000000,  0.134251710000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 3    coordinates: [  0.666666666666667,  0.233115260000000,  0.134251710000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 4    coordinates: [  0.166666666666667,  0.266884740000000,  0.865748290000000 ]    mass: 12.010700    reduced_to: 4  - symbol: C  # 5    coordinates: [  0.500000000000000,  0.266884740000000,  0.865748290000000 ]    mass: 12.010700    reduced_to: 4  - symbol: C  # 6    coordinates: [  0.833333333333333,  0.266884740000000,  0.865748290000000 ]    mass: 12.010700    reduced_to: 4  - symbol: C  # 7    coordinates: [  0.166666666666667,  0.266884740000000,  0.634251710000000 ]    mass: 12.010700    reduced_to: 7  - symbol: C  # 8    coordinates: [  0.500000000000000,  0.266884740000000,  0.634251710000000 ]    mass: 12.010700    reduced_to: 7  - symbol: C  # 9    coordinates: [  0.833333333333333,  0.266884740000000,  0.634251710000000 ]    mass: 12.010700    reduced_to: 7  - symbol: C  # 10    coordinates: [  0.000000000000000,  0.233115260000000,  0.365748290000000 ]    mass: 12.010700    reduced_to: 10  - symbol: C  # 11    coordinates: [  0.333333333333333,  0.233115260000000,  0.365748290000000 ]    mass: 12.010700    reduced_to: 10  - symbol: C  # 12    coordinates: [  0.666666666666667,  0.233115260000000,  0.365748290000000 ]    mass: 12.010700    reduced_to: 10  - symbol: C  # 13    coordinates: [  0.166666666666667,  0.256287940000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 13  - symbol: C  # 14    coordinates: [  0.500000000000000,  0.256287940000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 13  - symbol: C  # 15    coordinates: [  0.833333333333333,  0.256287940000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 13  - symbol: C  # 16    coordinates: [  0.000000000000000,  0.243712060000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 16  - symbol: C  # 17    coordinates: [  0.333333333333333,  0.243712060000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 16  - symbol: C  # 18    coordinates: [  0.666666666666667,  0.243712060000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 16  - symbol: C  # 19    coordinates: [  0.166666666666667,  0.733115260000000,  0.134251710000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 20    coordinates: [  0.500000000000000,  0.733115260000000,  0.134251710000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 21    coordinates: [  0.833333333333333,  0.733115260000000,  0.134251710000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 22    coordinates: [  0.000000000000000,  0.766884740000000,  0.865748290000000 ]    mass: 12.010700    reduced_to: 4  - symbol: C  # 23    coordinates: [  0.333333333333333,  0.766884740000000,  0.865748290000000 ]    mass: 12.010700    reduced_to: 4  - symbol: C  # 24    coordinates: [  0.666666666666667,  0.766884740000000,  0.865748290000000 ]    mass: 12.010700    reduced_to: 4  - symbol: C  # 25    coordinates: [  0.000000000000000,  0.766884740000000,  0.634251710000000 ]    mass: 12.010700    reduced_to: 7  - symbol: C  # 26    coordinates: [  0.333333333333333,  0.766884740000000,  0.634251710000000 ]    mass: 12.010700    reduced_to: 7  - symbol: C  # 27    coordinates: [  0.666666666666667,  0.766884740000000,  0.634251710000000 ]    mass: 12.010700    reduced_to: 7  - symbol: C  # 28    coordinates: [  0.166666666666667,  0.733115260000000,  0.365748290000000 ]    mass: 12.010700    reduced_to: 10  - symbol: C  # 29    coordinates: [  0.500000000000000,  0.733115260000000,  0.365748290000000 ]    mass: 12.010700    reduced_to: 10  - symbol: C  # 30    coordinates: [  0.833333333333333,  0.733115260000000,  0.365748290000000 ]    mass: 12.010700    reduced_to: 10  - symbol: C  # 31    coordinates: [  0.000000000000000,  0.756287940000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 13  - symbol: C  # 32    coordinates: [  0.333333333333333,  0.756287940000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 13  - symbol: C  # 33    coordinates: [  0.666666666666667,  0.756287940000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 13  - symbol: C  # 34    coordinates: [  0.166666666666667,  0.743712060000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 16  - symbol: C  # 35    coordinates: [  0.500000000000000,  0.743712060000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 16  - symbol: C  # 36    coordinates: [  0.833333333333333,  0.743712060000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 16  - symbol: Cl # 37    coordinates: [  0.166666666666667,  0.471389690000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 38    coordinates: [  0.500000000000000,  0.471389690000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 39    coordinates: [  0.833333333333333,  0.471389690000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 40    coordinates: [  0.000000000000000,  0.028610310000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 40  - symbol: Cl # 41    coordinates: [  0.333333333333333,  0.028610310000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 40  - symbol: Cl # 42    coordinates: [  0.666666666666667,  0.028610310000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 40  - symbol: Cl # 43    coordinates: [  0.166666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 44    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 45    coordinates: [  0.833333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 46    coordinates: [  0.166666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 46  - symbol: Cl # 47    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 46  - symbol: Cl # 48    coordinates: [  0.833333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 46  - symbol: Cl # 49    coordinates: [  0.000000000000000,  0.971389690000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 50    coordinates: [  0.333333333333333,  0.971389690000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 51    coordinates: [  0.666666666666667,  0.971389690000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 52    coordinates: [  0.166666666666667,  0.528610310000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 40  - symbol: Cl # 53    coordinates: [  0.500000000000000,  0.528610310000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 40  - symbol: Cl # 54    coordinates: [  0.833333333333333,  0.528610310000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 40  - symbol: Cl # 55    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 56    coordinates: [  0.333333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 57    coordinates: [  0.666666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 58    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 46  - symbol: Cl # 59    coordinates: [  0.333333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 46  - symbol: Cl # 60    coordinates: [  0.666666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 46  - symbol: Ca # 61    coordinates: [  0.166666666666667,  0.344322010000000,  0.060804070000000 ]    mass: 40.078000    reduced_to: 61  - symbol: Ca # 62    coordinates: [  0.500000000000000,  0.344322010000000,  0.060804070000000 ]    mass: 40.078000    reduced_to: 61  - symbol: Ca # 63    coordinates: [  0.833333333333333,  0.344322010000000,  0.060804070000000 ]    mass: 40.078000    reduced_to: 61  - symbol: Ca # 64    coordinates: [  0.000000000000000,  0.155677990000000,  0.939195930000000 ]    mass: 40.078000    reduced_to: 64  - symbol: Ca # 65    coordinates: [  0.333333333333333,  0.155677990000000,  0.939195930000000 ]    mass: 40.078000    reduced_to: 64  - symbol: Ca # 66    coordinates: [  0.666666666666667,  0.155677990000000,  0.939195930000000 ]    mass: 40.078000    reduced_to: 64  - symbol: Ca # 67    coordinates: [  0.000000000000000,  0.155677990000000,  0.560804070000000 ]    mass: 40.078000    reduced_to: 67  - symbol: Ca # 68    coordinates: [  0.333333333333333,  0.155677990000000,  0.560804070000000 ]    mass: 40.078000    reduced_to: 67  - symbol: Ca # 69    coordinates: [  0.666666666666667,  0.155677990000000,  0.560804070000000 ]    mass: 40.078000    reduced_to: 67  - symbol: Ca # 70    coordinates: [  0.166666666666667,  0.344322010000000,  0.439195930000000 ]    mass: 40.078000    reduced_to: 70  - symbol: Ca # 71    coordinates: [  0.500000000000000,  0.344322010000000,  0.439195930000000 ]    mass: 40.078000    reduced_to: 70  - symbol: Ca # 72    coordinates: [  0.833333333333333,  0.344322010000000,  0.439195930000000 ]    mass: 40.078000    reduced_to: 70  - symbol: Ca # 73    coordinates: [  0.000000000000000,  0.378220290000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 74    coordinates: [  0.333333333333333,  0.378220290000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 75    coordinates: [  0.666666666666667,  0.378220290000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 76    coordinates: [  0.166666666666667,  0.121779710000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 76  - symbol: Ca # 77    coordinates: [  0.500000000000000,  0.121779710000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 76  - symbol: Ca # 78    coordinates: [  0.833333333333333,  0.121779710000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 76  - symbol: Ca # 79    coordinates: [  0.000000000000000,  0.844322010000000,  0.060804070000000 ]    mass: 40.078000    reduced_to: 61  - symbol: Ca # 80    coordinates: [  0.333333333333333,  0.844322010000000,  0.060804070000000 ]    mass: 40.078000    reduced_to: 61  - symbol: Ca # 81    coordinates: [  0.666666666666667,  0.844322010000000,  0.060804070000000 ]    mass: 40.078000    reduced_to: 61  - symbol: Ca # 82    coordinates: [  0.166666666666667,  0.655677990000000,  0.939195930000000 ]    mass: 40.078000    reduced_to: 64  - symbol: Ca # 83    coordinates: [  0.500000000000000,  0.655677990000000,  0.939195930000000 ]    mass: 40.078000    reduced_to: 64  - symbol: Ca # 84    coordinates: [  0.833333333333333,  0.655677990000000,  0.939195930000000 ]    mass: 40.078000    reduced_to: 64  - symbol: Ca # 85    coordinates: [  0.166666666666667,  0.655677990000000,  0.560804070000000 ]    mass: 40.078000    reduced_to: 67  - symbol: Ca # 86    coordinates: [  0.500000000000000,  0.655677990000000,  0.560804070000000 ]    mass: 40.078000    reduced_to: 67  - symbol: Ca # 87    coordinates: [  0.833333333333333,  0.655677990000000,  0.560804070000000 ]    mass: 40.078000    reduced_to: 67  - symbol: Ca # 88    coordinates: [  0.000000000000000,  0.844322010000000,  0.439195930000000 ]    mass: 40.078000    reduced_to: 70  - symbol: Ca # 89    coordinates: [  0.333333333333333,  0.844322010000000,  0.439195930000000 ]    mass: 40.078000    reduced_to: 70  - symbol: Ca # 90    coordinates: [  0.666666666666667,  0.844322010000000,  0.439195930000000 ]    mass: 40.078000    reduced_to: 70  - symbol: Ca # 91    coordinates: [  0.166666666666667,  0.878220290000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 92    coordinates: [  0.500000000000000,  0.878220290000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 93    coordinates: [  0.833333333333333,  0.878220290000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 73  - 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