# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2f208c04-65fc-4605-9e31-288481ad9ddd/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 Ca4PtO6 / R-3c (167) / materials id 8568](https://mdr.nims.go.jp/datasets/56386b95-3269-4fea-a2d8-4b1a8c6addeb)

## 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: "R-3c"  number: 167  Hall_symbol: "-R 3 2\"c"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     4.632272493333337,     2.674443773333331,     3.717897469999996 ] # a  - [    -4.632272496666661,     2.674443773333331,     3.717897469999996 ] # b  - [     0.000000003333338,    -5.348887546666670,     3.717897469999996 ] # c  points:  - symbol: O  # 1    coordinates: [  0.428388450000000,  0.554234040000001,  0.201822750000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.554234030000000,  0.201822760000001,  0.428388450000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.201822750000000,  0.428388460000001,  0.554234030000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.071611540000000,  0.298177250000001,  0.945765960000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.298177240000000,  0.945765970000001,  0.071611540000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.945765960000000,  0.071611550000001,  0.298177240000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.571611550000000,  0.445765960000002,  0.798177250000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.445765970000000,  0.798177240000002,  0.571611550000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.798177250000000,  0.571611540000002,  0.445765970000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.928388460000000,  0.701822750000002,  0.054234040000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.054234040000000,  0.928388450000002,  0.701822760000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.701822760000000,  0.054234030000002,  0.928388460000000 ]    mass: 15.999400  - symbol: Ca # 13    coordinates: [  0.750000000000000,  0.386653380000001,  0.113346630000000 ]    mass: 40.078000  - symbol: Ca # 14    coordinates: [  0.386653380000000,  0.113346630000001,  0.750000000000000 ]    mass: 40.078000  - symbol: Ca # 15    coordinates: [  0.113346630000000,  0.750000000000001,  0.386653380000000 ]    mass: 40.078000  - symbol: Ca # 16    coordinates: [  0.250000000000000,  0.613346620000002,  0.886653370000000 ]    mass: 40.078000  - symbol: Ca # 17    coordinates: [  0.613346620000000,  0.886653370000002,  0.250000000000000 ]    mass: 40.078000  - symbol: Ca # 18    coordinates: [  0.886653370000000,  0.250000000000002,  0.613346620000000 ]    mass: 40.078000  - symbol: Ca # 19    coordinates: [  0.250000000000000,  0.250000000000001,  0.250000000000000 ]    mass: 40.078000  - symbol: Ca # 20    coordinates: [  0.750000000000000,  0.750000000000002,  0.750000000000000 ]    mass: 40.078000  - symbol: Pt # 21    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 195.084000  - symbol: Pt # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000  reciprocal_lattice: # without 2pi  - [     0.107938382411590,     0.062318254176208,     0.089656408231541 ] # a*  - [    -0.107938382411590,     0.062318254041678,     0.089656408231541 ] # b*  - [     0.000000000000000,    -0.124636508217886,     0.089656408231541 ] # c*unit_cell:  lattice:  - [     9.264544989999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.632272500000000,     8.023331320000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.153692410000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.033573370000000,  0.192992330000000,  0.394815080000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.159418950000000,  0.966426630000000,  0.394815080000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.807007670000000,  0.840581050000000,  0.394815080000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.633093290000000,  0.492752290000000,  0.438518250000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.859658990000000,  0.366906710000000,  0.438518250000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.507247710000000,  0.140341010000000,  0.438518250000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.966426630000000,  0.807007670000000,  0.605184920000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.840581050000000,  0.033573370000000,  0.605184920000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.192992330000000,  0.159418950000000,  0.605184920000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.366906710000000,  0.507247710000000,  0.561481750000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.492752290000000,  0.859658990000000,  0.561481750000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.140341010000000,  0.633093290000000,  0.561481750000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.700240040000000,  0.526325660000000,  0.728148410000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.826085620000000,  0.299759960000000,  0.728148410000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.473674340000000,  0.173914380000000,  0.728148410000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.299759960000000,  0.826085620000000,  0.771851590000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.526325660000000,  0.700240040000000,  0.771851590000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.173914380000000,  0.473674340000000,  0.771851590000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.633093290000000,  0.140341010000000,  0.938518250000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.507247710000000,  0.366906710000000,  0.938518250000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.859658990000000,  0.492752290000000,  0.938518250000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.033573370000000,  0.840581050000000,  0.894815080000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.159418950000000,  0.192992330000000,  0.894815080000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.807007670000000,  0.966426630000000,  0.894815080000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.366906710000000,  0.859658990000000,  0.061481750000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.492752290000000,  0.633093290000000,  0.061481750000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.140341010000000,  0.507247710000000,  0.061481750000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.966426630000000,  0.159418950000000,  0.105184920000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.192992330000000,  0.033573370000000,  0.105184920000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.840581050000000,  0.807007670000000,  0.105184920000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.299759960000000,  0.473674340000000,  0.271851590000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.173914380000000,  0.700240040000000,  0.271851590000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.526325660000000,  0.826085620000000,  0.271851590000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.700240040000000,  0.173914380000000,  0.228148410000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.826085620000000,  0.526325660000000,  0.228148410000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.473674340000000,  0.299759960000000,  0.228148410000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Ca # 37    coordinates: [  0.333333330000000,  0.303320040000000,  0.416666670000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 38    coordinates: [  0.969986710000000,  0.666666670000000,  0.416666670000000 ]    mass: 40.078000    reduced_to: 38  - symbol: Ca # 39    coordinates: [  0.696679960000000,  0.030013290000000,  0.416666670000000 ]    mass: 40.078000    reduced_to: 39  - symbol: Ca # 40    coordinates: [  0.666666670000000,  0.696679960000000,  0.583333330000000 ]    mass: 40.078000    reduced_to: 40  - symbol: Ca # 41    coordinates: [  0.030013290000000,  0.333333330000000,  0.583333330000000 ]    mass: 40.078000    reduced_to: 41  - symbol: Ca # 42    coordinates: [  0.303320040000000,  0.969986710000000,  0.583333330000000 ]    mass: 40.078000    reduced_to: 42  - symbol: Ca # 43    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 43  - symbol: Ca # 44    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 44  - symbol: Ca # 45    coordinates: [  0.000000000000000,  0.636653380000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 46    coordinates: [  0.636653380000000,  0.000000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 38  - symbol: Ca # 47    coordinates: [  0.363346620000000,  0.363346620000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 39  - symbol: Ca # 48    coordinates: [  0.333333330000000,  0.030013290000000,  0.916666670000000 ]    mass: 40.078000    reduced_to: 40  - symbol: Ca # 49    coordinates: [  0.696679960000000,  0.666666670000000,  0.916666670000000 ]    mass: 40.078000    reduced_to: 41  - symbol: Ca # 50    coordinates: [  0.969986710000000,  0.303320040000000,  0.916666670000000 ]    mass: 40.078000    reduced_to: 42  - symbol: Ca # 51    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 40.078000    reduced_to: 43  - symbol: Ca # 52    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 40.078000    reduced_to: 44  - symbol: Ca # 53    coordinates: [  0.666666670000000,  0.969986710000000,  0.083333330000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 54    coordinates: [  0.303320040000000,  0.333333330000000,  0.083333330000000 ]    mass: 40.078000    reduced_to: 38  - symbol: Ca # 55    coordinates: [  0.030013290000000,  0.696679960000000,  0.083333330000000 ]    mass: 40.078000    reduced_to: 39  - symbol: Ca # 56    coordinates: [  0.000000000000000,  0.363346620000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 40  - symbol: Ca # 57    coordinates: [  0.363346620000000,  0.000000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 41  - symbol: Ca # 58    coordinates: [  0.636653380000000,  0.636653380000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 42  - symbol: Ca # 59    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 40.078000    reduced_to: 43  - symbol: Ca # 60    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 40.078000    reduced_to: 44  - symbol: Pt # 61    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 61  - symbol: Pt # 62    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 62  - symbol: Pt # 63    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 195.084000    reduced_to: 61  - symbol: Pt # 64    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 195.084000    reduced_to: 62  - symbol: Pt # 65    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 195.084000    reduced_to: 61  - symbol: Pt # 66    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 195.084000    reduced_to: 62supercell:  lattice:  - [     9.264544989999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.632272500000000,     8.023331320000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.153692410000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.033573370000000,  0.192992330000000,  0.394815080000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.159418950000000,  0.966426630000000,  0.394815080000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.807007670000000,  0.840581050000000,  0.394815080000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.633093290000000,  0.492752290000000,  0.438518250000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.859658990000000,  0.366906710000000,  0.438518250000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.507247710000000,  0.140341010000000,  0.438518250000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.966426630000000,  0.807007670000000,  0.605184920000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.840581050000000,  0.033573370000000,  0.605184920000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.192992330000000,  0.159418950000000,  0.605184920000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.366906710000000,  0.507247710000000,  0.561481750000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.492752290000000,  0.859658990000000,  0.561481750000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.140341010000000,  0.633093290000000,  0.561481750000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.700240040000000,  0.526325660000000,  0.728148410000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.826085620000000,  0.299759960000000,  0.728148410000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.473674340000000,  0.173914380000000,  0.728148410000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.299759960000000,  0.826085620000000,  0.771851590000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.526325660000000,  0.700240040000000,  0.771851590000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.173914380000000,  0.473674340000000,  0.771851590000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.633093290000000,  0.140341010000000,  0.938518250000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.507247710000000,  0.366906710000000,  0.938518250000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.859658990000000,  0.492752290000000,  0.938518250000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.033573370000000,  0.840581050000000,  0.894815080000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.159418950000000,  0.192992330000000,  0.894815080000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.807007670000000,  0.966426630000000,  0.894815080000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.366906710000000,  0.859658990000000,  0.061481750000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.492752290000000,  0.633093290000000,  0.061481750000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.140341010000000,  0.507247710000000,  0.061481750000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.966426630000000,  0.159418950000000,  0.105184920000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.192992330000000,  0.033573370000000,  0.105184920000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.840581050000000,  0.807007670000000,  0.105184920000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.299759960000000,  0.473674340000000,  0.271851590000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.173914380000000,  0.700240040000000,  0.271851590000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.526325660000000,  0.826085620000000,  0.271851590000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.700240040000000,  0.173914380000000,  0.228148410000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.826085620000000,  0.526325660000000,  0.228148410000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.473674340000000,  0.299759960000000,  0.228148410000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Ca # 37    coordinates: [  0.333333330000000,  0.303320040000000,  0.416666670000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 38    coordinates: [  0.969986710000000,  0.666666670000000,  0.416666670000000 ]    mass: 40.078000    reduced_to: 38  - symbol: Ca # 39    coordinates: [  0.696679960000000,  0.030013290000000,  0.416666670000000 ]    mass: 40.078000    reduced_to: 39  - symbol: Ca # 40    coordinates: [  0.666666670000000,  0.696679960000000,  0.583333330000000 ]    mass: 40.078000    reduced_to: 40  - symbol: Ca # 41    coordinates: [  0.030013290000000,  0.333333330000000,  0.583333330000000 ]    mass: 40.078000    reduced_to: 41  - symbol: Ca # 42    coordinates: [  0.303320040000000,  0.969986710000000,  0.583333330000000 ]    mass: 40.078000    reduced_to: 42  - symbol: Ca # 43    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 43  - symbol: Ca # 44    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 44  - symbol: Ca # 45    coordinates: [  0.000000000000000,  0.636653380000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 46    coordinates: [  0.636653380000000,  0.000000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 38  - symbol: Ca # 47    coordinates: [  0.363346620000000,  0.363346620000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 39  - symbol: Ca # 48    coordinates: [  0.333333330000000,  0.030013290000000,  0.916666670000000 ]    mass: 40.078000    reduced_to: 40  - symbol: Ca # 49    coordinates: [  0.696679960000000,  0.666666670000000,  0.916666670000000 ]    mass: 40.078000    reduced_to: 41  - symbol: Ca # 50    coordinates: [  0.969986710000000,  0.303320040000000,  0.916666670000000 ]    mass: 40.078000    reduced_to: 42  - symbol: Ca # 51    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 40.078000    reduced_to: 43  - symbol: Ca # 52    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 40.078000    reduced_to: 44  - symbol: Ca # 53    coordinates: [  0.666666670000000,  0.969986710000000,  0.083333330000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 54    coordinates: [  0.303320040000000,  0.333333330000000,  0.083333330000000 ]    mass: 40.078000    reduced_to: 38  - 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