# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/758e5d9b-7568-4a2d-be3a-9ef9819c9d2f/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 Cs2ZrO3 / Cmcm (63) / materials id 8759](https://mdr.nims.go.jp/datasets/8702bae4-bb49-4012-bfab-8dcd692c9911)

## 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:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     5.613026500000000,    -3.815293545000000,     0.000000000000000 ] # a  - [     5.613026500000000,     3.815293545000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.913996320000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.664243000000000,  0.335757000000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.335757000000000,  0.664243000000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.118821260000000,  0.118821260000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.118821260000000,  0.118821260000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.881178740000000,  0.881178740000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.881178740000000,  0.881178740000000,  0.500000000000000 ]    mass: 15.999400  - symbol: Zr # 7    coordinates: [  0.084376540000000,  0.915623460000000,  0.250000000000000 ]    mass: 91.224000  - symbol: Zr # 8    coordinates: [  0.915623460000000,  0.084376540000000,  0.750000000000000 ]    mass: 91.224000  - symbol: Cs # 9    coordinates: [  0.808420660000000,  0.517376060000000,  0.250000000000000 ]    mass: 132.905452  - symbol: Cs # 10    coordinates: [  0.191579340000000,  0.482623940000000,  0.750000000000000 ]    mass: 132.905452  - symbol: Cs # 11    coordinates: [  0.517376060000000,  0.808420660000000,  0.750000000000000 ]    mass: 132.905452  - symbol: Cs # 12    coordinates: [  0.482623940000000,  0.191579340000000,  0.250000000000000 ]    mass: 132.905452  reciprocal_lattice: # without 2pi  - [     0.089078503370686,    -0.131051515198682,     0.000000000000000 ] # a*  - [     0.089078503370686,     0.131051515198682,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.169090399433999 ] # c*unit_cell:  lattice:  - [    11.226053000000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.630587090000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.913996320000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.335757000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.664243000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.618821260000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.618821260000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.381178740000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.381178740000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.500000000000000,  0.835757000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.500000000000000,  0.164243000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 9    coordinates: [  0.118821260000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 10    coordinates: [  0.118821260000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 11    coordinates: [  0.881178740000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 12    coordinates: [  0.881178740000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: Zr # 13    coordinates: [  0.000000000000000,  0.915623460000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 13  - symbol: Zr # 14    coordinates: [  0.000000000000000,  0.084376540000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 14  - symbol: Zr # 15    coordinates: [  0.500000000000000,  0.415623460000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 13  - symbol: Zr # 16    coordinates: [  0.500000000000000,  0.584376540000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 14  - symbol: Cs # 17    coordinates: [  0.162898360000000,  0.354477700000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 17  - symbol: Cs # 18    coordinates: [  0.837101640000000,  0.645522300000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 18  - symbol: Cs # 19    coordinates: [  0.162898360000000,  0.645522300000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 19  - symbol: Cs # 20    coordinates: [  0.837101640000000,  0.354477700000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 20  - symbol: Cs # 21    coordinates: [  0.662898360000000,  0.854477700000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 17  - symbol: Cs # 22    coordinates: [  0.337101640000000,  0.145522300000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 18  - symbol: Cs # 23    coordinates: [  0.662898360000000,  0.145522300000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 19  - symbol: Cs # 24    coordinates: [  0.337101640000000,  0.854477700000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 20supercell:  lattice:  - [    11.226053000000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    15.261174179999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.827992640000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.167878500000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.667878500000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.167878500000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.667878500000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.332121500000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.832121500000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.332121500000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 8    coordinates: [  0.000000000000000,  0.832121500000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.618821260000000,  0.250000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.618821260000000,  0.750000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.618821260000000,  0.250000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.618821260000000,  0.750000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.618821260000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.618821260000000,  0.750000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.618821260000000,  0.250000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.618821260000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.381178740000000,  0.250000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.381178740000000,  0.750000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.381178740000000,  0.250000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.381178740000000,  0.750000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.381178740000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.381178740000000,  0.750000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.381178740000000,  0.250000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 24    coordinates: [  0.381178740000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 25    coordinates: [  0.500000000000000,  0.417878500000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.500000000000000,  0.917878500000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.500000000000000,  0.417878500000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 28    coordinates: [  0.500000000000000,  0.917878500000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 29    coordinates: [  0.500000000000000,  0.082121500000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.500000000000000,  0.582121500000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 31    coordinates: [  0.500000000000000,  0.082121500000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 32    coordinates: [  0.500000000000000,  0.582121500000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 33    coordinates: [  0.118821260000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.118821260000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 35    coordinates: [  0.118821260000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 36    coordinates: [  0.118821260000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 37    coordinates: [  0.118821260000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.118821260000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 39    coordinates: [  0.118821260000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 40    coordinates: [  0.118821260000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 41    coordinates: [  0.881178740000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.881178740000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 43    coordinates: [  0.881178740000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 44    coordinates: [  0.881178740000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 45    coordinates: [  0.881178740000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.881178740000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 47    coordinates: [  0.881178740000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 48    coordinates: [  0.881178740000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: Zr # 49    coordinates: [  0.000000000000000,  0.457811730000000,  0.125000000000000 ]    mass: 91.224000    reduced_to: 49  - symbol: Zr # 50    coordinates: [  0.000000000000000,  0.957811730000000,  0.125000000000000 ]    mass: 91.224000    reduced_to: 49  - symbol: Zr # 51    coordinates: [  0.000000000000000,  0.457811730000000,  0.625000000000000 ]    mass: 91.224000    reduced_to: 49  - symbol: Zr # 52    coordinates: [  0.000000000000000,  0.957811730000000,  0.625000000000000 ]    mass: 91.224000    reduced_to: 49  - symbol: Zr # 53    coordinates: [  0.000000000000000,  0.042188270000000,  0.375000000000000 ]    mass: 91.224000    reduced_to: 53  - symbol: Zr # 54    coordinates: [  0.000000000000000,  0.542188270000000,  0.375000000000000 ]    mass: 91.224000    reduced_to: 53  - symbol: Zr # 55    coordinates: [  0.000000000000000,  0.042188270000000,  0.875000000000000 ]    mass: 91.224000    reduced_to: 53  - symbol: Zr # 56    coordinates: [  0.000000000000000,  0.542188270000000,  0.875000000000000 ]    mass: 91.224000    reduced_to: 53  - symbol: Zr # 57    coordinates: [  0.500000000000000,  0.207811730000000,  0.125000000000000 ]    mass: 91.224000    reduced_to: 49  - symbol: Zr # 58    coordinates: [  0.500000000000000,  0.707811730000000,  0.125000000000000 ]    mass: 91.224000    reduced_to: 49  - symbol: Zr # 59    coordinates: [  0.500000000000000,  0.207811730000000,  0.625000000000000 ]    mass: 91.224000    reduced_to: 49  - symbol: Zr # 60    coordinates: [  0.500000000000000,  0.707811730000000,  0.625000000000000 ]    mass: 91.224000    reduced_to: 49  - symbol: Zr # 61    coordinates: [  0.500000000000000,  0.292188270000000,  0.375000000000000 ]    mass: 91.224000    reduced_to: 53  - symbol: Zr # 62    coordinates: [  0.500000000000000,  0.792188270000000,  0.375000000000000 ]    mass: 91.224000    reduced_to: 53  - symbol: Zr # 63    coordinates: [  0.500000000000000,  0.292188270000000,  0.875000000000000 ]    mass: 91.224000    reduced_to: 53  - symbol: Zr # 64    coordinates: [  0.500000000000000,  0.792188270000000,  0.875000000000000 ]    mass: 91.224000    reduced_to: 53  - symbol: Cs # 65    coordinates: [  0.162898360000000,  0.177238850000000,  0.125000000000000 ]    mass: 132.905452    reduced_to: 65  - symbol: Cs # 66    coordinates: [  0.162898360000000,  0.677238850000000,  0.125000000000000 ]    mass: 132.905452    reduced_to: 65  - symbol: Cs # 67    coordinates: [  0.162898360000000,  0.177238850000000,  0.625000000000000 ]    mass: 132.905452    reduced_to: 65  - symbol: Cs # 68    coordinates: [  0.162898360000000,  0.677238850000000,  0.625000000000000 ]    mass: 132.905452    reduced_to: 65  - symbol: Cs # 69    coordinates: [  0.837101640000000,  0.322761150000000,  0.375000000000000 ]    mass: 132.905452    reduced_to: 69  - symbol: Cs # 70    coordinates: [  0.837101640000000,  0.822761150000000,  0.375000000000000 ]    mass: 132.905452    reduced_to: 69  - symbol: Cs # 71    coordinates: [  0.837101640000000,  0.322761150000000,  0.875000000000000 ]    mass: 132.905452    reduced_to: 69  - symbol: Cs # 72    coordinates: [  0.837101640000000,  0.822761150000000,  0.875000000000000 ]    mass: 132.905452    reduced_to: 69  - symbol: Cs # 73    coordinates: [  0.162898360000000,  0.322761150000000,  0.375000000000000 ]    mass: 132.905452    reduced_to: 73  - symbol: Cs # 74    coordinates: [  0.162898360000000,  0.822761150000000,  0.375000000000000 ]    mass: 132.905452    reduced_to: 73  - symbol: Cs # 75    coordinates: [  0.162898360000000,  0.322761150000000,  0.875000000000000 ]    mass: 132.905452    reduced_to: 73  - symbol: Cs # 76    coordinates: [  0.162898360000000,  0.822761150000000,  0.875000000000000 ]    mass: 132.905452    reduced_to: 73  - symbol: Cs # 77    coordinates: [  0.837101640000000,  0.177238850000000,  0.125000000000000 ]    mass: 132.905452    reduced_to: 77  - symbol: Cs # 78    coordinates: [  0.837101640000000,  0.677238850000000,  0.125000000000000 ]    mass: 132.905452    reduced_to: 77  - symbol: Cs # 79    coordinates: [  0.837101640000000,  0.177238850000000,  0.625000000000000 ]    mass: 132.905452    reduced_to: 77  - symbol: Cs # 80    coordinates: [  0.837101640000000,  0.677238850000000,  0.625000000000000 ]    mass: 132.905452    reduced_to: 77  - symbol: Cs # 81    coordinates: [  0.662898360000000,  0.427238850000000,  0.125000000000000 ]    mass: 132.905452    reduced_to: 65  - symbol: Cs # 82    coordinates: [  0.662898360000000,  0.927238850000000,  0.125000000000000 ]    mass: 132.905452    reduced_to: 65  - symbol: Cs # 83    coordinates: [  0.662898360000000,  0.427238850000000,  0.625000000000000 ]    mass: 132.905452    reduced_to: 65  - symbol: Cs # 84    coordinates: [  0.662898360000000,  0.927238850000000,  0.625000000000000 ]    mass: 132.905452    reduced_to: 65  - symbol: Cs # 85    coordinates: [  0.337101640000000,  0.072761150000000,  0.375000000000000 ]    mass: 132.905452    reduced_to: 69  - symbol: Cs # 86    coordinates: [  0.337101640000000,  0.572761150000000,  0.375000000000000 ]    mass: 132.905452    reduced_to: 69  - symbol: Cs # 87    coordinates: [  0.337101640000000,  0.072761150000000,  0.875000000000000 ]    mass: 132.905452    reduced_to: 69  - symbol: Cs # 88    coordinates: [  0.337101640000000,  0.572761150000000,  0.875000000000000 ]    mass: 132.905452    reduced_to: 69  - symbol: Cs # 89    coordinates: [  0.662898360000000,  0.072761150000000,  0.375000000000000 ]    mass: 132.905452    reduced_to: 73  - symbol: Cs # 90    coordinates: [  0.662898360000000,  0.572761150000000,  0.375000000000000 ]    mass: 132.905452    reduced_to: 73  - symbol: Cs # 91    coordinates: [  0.662898360000000,  0.072761150000000,  0.875000000000000 ]    mass: 132.905452    reduced_to: 73  - symbol: Cs # 92    coordinates: [  0.662898360000000,  0.572761150000000,  0.875000000000000 ]    mass: 132.905452    reduced_to: 73  - symbol: Cs # 93    coordinates: [  0.337101640000000,  0.427238850000000,  0.125000000000000 ]    mass: 132.905452    reduced_to: 77  - symbol: Cs # 94    coordinates: [  0.337101640000000,  0.927238850000000,  0.125000000000000 ]    mass: 132.905452    reduced_to: 77  - symbol: Cs # 95    coordinates: [  0.337101640000000,  0.427238850000000,  0.625000000000000 ]    mass: 132.905452    reduced_to: 77  - symbol: Cs # 96    coordinates: [  0.337101640000000,  0.927238850000000,  0.625000000000000 ]    mass: 132.905452    reduced_to: 77displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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