# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0b6f1403-d471-4392-8296-895f42d94480/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 CsPdCl3 / Ibam (72) / materials id 29882](https://mdr.nims.go.jp/datasets/a05ea151-969e-45c6-b2c3-aa74f2d70d68)

## 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: "Ibam"  number: 72  Hall_symbol: "-I 2 2c"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    -5.212490645000000,     6.742070125000000,     4.333791795000000 ] # a  - [     5.212490645000000,    -6.742070125000000,     4.333791795000000 ] # b  - [     5.212490645000000,     6.742070125000000,    -4.333791795000000 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.106124100000000,  0.562796440000000,  0.668920540000000 ]    mass: 35.453000  - symbol: Cl # 2    coordinates: [  0.893875900000000,  0.437203560000000,  0.331079460000000 ]    mass: 35.453000  - symbol: Cl # 3    coordinates: [  0.393875900000000,  0.062796440000000,  0.456672340000000 ]    mass: 35.453000  - symbol: Cl # 4    coordinates: [  0.606124100000000,  0.937203560000000,  0.543327660000000 ]    mass: 35.453000  - symbol: Cl # 5    coordinates: [  0.003964940000000,  0.851032210000000,  0.854997150000000 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.996035060000000,  0.148967790000000,  0.145002850000000 ]    mass: 35.453000  - symbol: Cl # 7    coordinates: [  0.496035060000000,  0.351032210000000,  0.847067270000000 ]    mass: 35.453000  - symbol: Cl # 8    coordinates: [  0.503964940000000,  0.648967790000000,  0.152932730000000 ]    mass: 35.453000  - symbol: Cl # 9    coordinates: [  0.289426050000000,  0.780074920000000,  0.069500970000000 ]    mass: 35.453000  - symbol: Cl # 10    coordinates: [  0.710573950000000,  0.219925080000000,  0.930499030000000 ]    mass: 35.453000  - symbol: Cl # 11    coordinates: [  0.210573950000000,  0.280074920000000,  0.490648870000000 ]    mass: 35.453000  - symbol: Cl # 12    coordinates: [  0.789426050000000,  0.719925080000000,  0.509351130000000 ]    mass: 35.453000  - symbol: Pd # 13    coordinates: [  0.947699370000000,  0.646849960000000,  0.594549330000000 ]    mass: 106.420000  - symbol: Pd # 14    coordinates: [  0.052300630000000,  0.353150040000000,  0.405450670000000 ]    mass: 106.420000  - symbol: Pd # 15    coordinates: [  0.552300630000000,  0.146849960000000,  0.699150590000000 ]    mass: 106.420000  - symbol: Pd # 16    coordinates: [  0.447699370000000,  0.853150040000000,  0.300849410000000 ]    mass: 106.420000  - symbol: Cs # 17    coordinates: [  0.426155390000000,  0.250000000000000,  0.176155390000000 ]    mass: 132.905452  - symbol: Cs # 18    coordinates: [  0.073844610000000,  0.250000000000000,  0.823844610000000 ]    mass: 132.905452  - symbol: Cs # 19    coordinates: [  0.573844610000000,  0.750000000000000,  0.823844610000000 ]    mass: 132.905452  - symbol: Cs # 20    coordinates: [  0.926155390000000,  0.750000000000000,  0.176155390000000 ]    mass: 132.905452  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.074161198375254,     0.115372409116853 ] # a*  - [     0.095923433546997,     0.000000000000000,     0.115372409116853 ] # b*  - [     0.095923433546997,     0.074161198375254,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    10.424981290000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.484140249999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.667583590000000 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.062796440000000,  0.606124100000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.937203560000000,  0.393875900000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.062796440000000,  0.393875900000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.937203560000000,  0.606124100000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 5    coordinates: [  0.351032210000000,  0.503964940000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.648967790000000,  0.496035060000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 7    coordinates: [  0.351032210000000,  0.496035060000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 8    coordinates: [  0.648967790000000,  0.503964940000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 9    coordinates: [  0.780074920000000,  0.289426050000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.219925080000000,  0.710573950000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 11    coordinates: [  0.780074920000000,  0.710573950000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 12    coordinates: [  0.219925080000000,  0.289426050000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 13    coordinates: [  0.562796440000000,  0.106124100000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 14    coordinates: [  0.437203560000000,  0.893875900000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 15    coordinates: [  0.562796440000000,  0.893875900000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 16    coordinates: [  0.437203560000000,  0.106124100000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 17    coordinates: [  0.851032210000000,  0.003964940000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 18    coordinates: [  0.148967790000000,  0.996035060000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 19    coordinates: [  0.851032210000000,  0.996035060000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 20    coordinates: [  0.148967790000000,  0.003964940000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 21    coordinates: [  0.280074920000000,  0.789426050000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 22    coordinates: [  0.719925080000000,  0.210573950000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 23    coordinates: [  0.280074920000000,  0.210573950000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 24    coordinates: [  0.719925080000000,  0.789426050000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Pd # 25    coordinates: [  0.146849960000000,  0.447699370000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 25  - symbol: Pd # 26    coordinates: [  0.853150040000000,  0.552300630000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 26  - symbol: Pd # 27    coordinates: [  0.146849960000000,  0.552300630000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 27  - symbol: Pd # 28    coordinates: [  0.853150040000000,  0.447699370000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 28  - symbol: Pd # 29    coordinates: [  0.646849960000000,  0.947699370000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 25  - symbol: Pd # 30    coordinates: [  0.353150040000000,  0.052300630000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 26  - symbol: Pd # 31    coordinates: [  0.646849960000000,  0.052300630000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 27  - symbol: Pd # 32    coordinates: [  0.353150040000000,  0.947699370000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 28  - symbol: Cs # 33    coordinates: [  0.000000000000000,  0.176155390000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 33  - symbol: Cs # 34    coordinates: [  0.000000000000000,  0.823844610000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 34  - symbol: Cs # 35    coordinates: [  0.000000000000000,  0.823844610000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 35  - symbol: Cs # 36    coordinates: [  0.000000000000000,  0.176155390000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 36  - symbol: Cs # 37    coordinates: [  0.500000000000000,  0.676155390000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 33  - symbol: Cs # 38    coordinates: [  0.500000000000000,  0.323844610000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 34  - symbol: Cs # 39    coordinates: [  0.500000000000000,  0.323844610000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 35  - symbol: Cs # 40    coordinates: [  0.500000000000000,  0.676155390000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 36supercell:  lattice:  - [    10.424981290000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.484140249999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.335167179999999 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.062796440000000,  0.606124100000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.062796440000000,  0.606124100000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 3    coordinates: [  0.937203560000000,  0.393875900000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.937203560000000,  0.393875900000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 5    coordinates: [  0.062796440000000,  0.393875900000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.062796440000000,  0.393875900000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 7    coordinates: [  0.937203560000000,  0.606124100000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 8    coordinates: [  0.937203560000000,  0.606124100000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 9    coordinates: [  0.351032210000000,  0.503964940000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.351032210000000,  0.503964940000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 11    coordinates: [  0.648967790000000,  0.496035060000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 12    coordinates: [  0.648967790000000,  0.496035060000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 13    coordinates: [  0.351032210000000,  0.496035060000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.351032210000000,  0.496035060000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 15    coordinates: [  0.648967790000000,  0.503964940000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 16    coordinates: [  0.648967790000000,  0.503964940000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 17    coordinates: [  0.780074920000000,  0.289426050000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.780074920000000,  0.289426050000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 19    coordinates: [  0.219925080000000,  0.710573950000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 20    coordinates: [  0.219925080000000,  0.710573950000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 21    coordinates: [  0.780074920000000,  0.710573950000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 22    coordinates: [  0.780074920000000,  0.710573950000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 23    coordinates: [  0.219925080000000,  0.289426050000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 24    coordinates: [  0.219925080000000,  0.289426050000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 25    coordinates: [  0.562796440000000,  0.106124100000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 26    coordinates: [  0.562796440000000,  0.106124100000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 27    coordinates: [  0.437203560000000,  0.893875900000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 28    coordinates: [  0.437203560000000,  0.893875900000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 29    coordinates: [  0.562796440000000,  0.893875900000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 30    coordinates: [  0.562796440000000,  0.893875900000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 31    coordinates: [  0.437203560000000,  0.106124100000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 32    coordinates: [  0.437203560000000,  0.106124100000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 33    coordinates: [  0.851032210000000,  0.003964940000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 34    coordinates: [  0.851032210000000,  0.003964940000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 35    coordinates: [  0.148967790000000,  0.996035060000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 36    coordinates: [  0.148967790000000,  0.996035060000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 37    coordinates: [  0.851032210000000,  0.996035060000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 38    coordinates: [  0.851032210000000,  0.996035060000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 39    coordinates: [  0.148967790000000,  0.003964940000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 40    coordinates: [  0.148967790000000,  0.003964940000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 41    coordinates: [  0.280074920000000,  0.789426050000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 42    coordinates: [  0.280074920000000,  0.789426050000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 43    coordinates: [  0.719925080000000,  0.210573950000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 44    coordinates: [  0.719925080000000,  0.210573950000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 45    coordinates: [  0.280074920000000,  0.210573950000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 46    coordinates: [  0.280074920000000,  0.210573950000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 47    coordinates: [  0.719925080000000,  0.789426050000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 48    coordinates: [  0.719925080000000,  0.789426050000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Pd # 49    coordinates: [  0.146849960000000,  0.447699370000000,  0.250000000000000 ]    mass: 106.420000    reduced_to: 49  - symbol: Pd # 50    coordinates: [  0.146849960000000,  0.447699370000000,  0.750000000000000 ]    mass: 106.420000    reduced_to: 49  - symbol: Pd # 51    coordinates: [  0.853150040000000,  0.552300630000000,  0.250000000000000 ]    mass: 106.420000    reduced_to: 51  - symbol: Pd # 52    coordinates: [  0.853150040000000,  0.552300630000000,  0.750000000000000 ]    mass: 106.420000    reduced_to: 51  - symbol: Pd # 53    coordinates: [  0.146849960000000,  0.552300630000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 53  - symbol: Pd # 54    coordinates: [  0.146849960000000,  0.552300630000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 53  - symbol: Pd # 55    coordinates: [  0.853150040000000,  0.447699370000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 55  - symbol: Pd # 56    coordinates: [  0.853150040000000,  0.447699370000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 55  - symbol: Pd # 57    coordinates: [  0.646849960000000,  0.947699370000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 49  - symbol: Pd # 58    coordinates: [  0.646849960000000,  0.947699370000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 49  - symbol: Pd # 59    coordinates: [  0.353150040000000,  0.052300630000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 51  - symbol: Pd # 60    coordinates: [  0.353150040000000,  0.052300630000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 51  - symbol: Pd # 61    coordinates: [  0.646849960000000,  0.052300630000000,  0.250000000000000 ]    mass: 106.420000    reduced_to: 53  - symbol: Pd # 62    coordinates: [  0.646849960000000,  0.052300630000000,  0.750000000000000 ]    mass: 106.420000    reduced_to: 53  - symbol: Pd # 63    coordinates: [  0.353150040000000,  0.947699370000000,  0.250000000000000 ]    mass: 106.420000    reduced_to: 55  - symbol: Pd # 64    coordinates: [  0.353150040000000,  0.947699370000000,  0.750000000000000 ]    mass: 106.420000    reduced_to: 55  - symbol: Cs # 65    coordinates: [  0.000000000000000,  0.176155390000000,  0.125000000000000 ]    mass: 132.905452    reduced_to: 65  - symbol: Cs # 66    coordinates: [  0.000000000000000,  0.176155390000000,  0.625000000000000 ]    mass: 132.905452    reduced_to: 65  - symbol: Cs # 67    coordinates: [  0.000000000000000,  0.823844610000000,  0.125000000000000 ]    mass: 132.905452    reduced_to: 67  - symbol: Cs # 68    coordinates: [  0.000000000000000,  0.823844610000000,  0.625000000000000 ]    mass: 132.905452    reduced_to: 67  - symbol: Cs # 69    coordinates: [  0.000000000000000,  0.823844610000000,  0.375000000000000 ]    mass: 132.905452    reduced_to: 69  - symbol: Cs # 70    coordinates: [  0.000000000000000,  0.823844610000000,  0.875000000000000 ]    mass: 132.905452    reduced_to: 69  - symbol: Cs # 71    coordinates: [  0.000000000000000,  0.176155390000000,  0.375000000000000 ]    mass: 132.905452    reduced_to: 71  - symbol: Cs # 72    coordinates: [  0.000000000000000,  0.176155390000000,  0.875000000000000 ]    mass: 132.905452    reduced_to: 71  - symbol: Cs # 73    coordinates: [  0.500000000000000,  0.676155390000000,  0.375000000000000 ]    mass: 132.905452    reduced_to: 65  - symbol: Cs # 74    coordinates: [  0.500000000000000,  0.676155390000000,  0.875000000000000 ]    mass: 132.905452    reduced_to: 65  - 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