# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/71cd7001-01ef-40ed-a13c-8cb828d5ba2d/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 Ca(HoSe2)2 / P2/m (10) / materials id 675701](https://mdr.nims.go.jp/datasets/187960dc-4726-4d9b-b0b9-e855a75faf55)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "P2/m"  number: 10  Hall_symbol: "-P 2y"supercell_matrix:- [   2,   0,   0 ]- [   0,   4,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     6.915180820000000,     0.000000000000000,     0.006182720000000 ] # a  - [     0.000000000000000,     4.060546590000000,     0.000000000000000 ] # b  - [    -2.192310280000000,     0.000000000000000,     6.749040350000000 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000  - symbol: Ho # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 164.930320  - symbol: Ho # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 164.930320  - symbol: Se # 4    coordinates: [  0.757508860000000,  0.500000000000000,  0.766451370000000 ]    mass: 78.960000  - symbol: Se # 5    coordinates: [  0.740283980000000,  0.000000000000000,  0.242531500000000 ]    mass: 78.960000  - symbol: Se # 6    coordinates: [  0.259716020000000,  0.000000000000000,  0.757468500000000 ]    mass: 78.960000  - symbol: Se # 7    coordinates: [  0.242491140000000,  0.500000000000000,  0.233548630000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [     0.144567392232204,     0.000000000000000,     0.046960243783911 ] # a*  - [     0.000000000000000,     0.246272263557503,     0.000000000000000 ] # b*  - [    -0.000132436562970,     0.000000000000000,     0.148126193668638 ] # c*unit_cell:  lattice:  - [     6.915180820000000,     0.000000000000000,     0.006182720000000 ] # a  - [     0.000000000000000,     4.060546590000000,     0.000000000000000 ] # b  - [    -2.192310280000000,     0.000000000000000,     6.749040350000000 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ho # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 2  - symbol: Ho # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 3  - symbol: Se # 4    coordinates: [  0.757508860000000,  0.500000000000000,  0.766451370000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 5    coordinates: [  0.740283980000000,  0.000000000000000,  0.242531500000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 6    coordinates: [  0.259716020000000,  0.000000000000000,  0.757468500000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 7    coordinates: [  0.242491140000000,  0.500000000000000,  0.233548630000000 ]    mass: 78.960000    reduced_to: 7supercell:  lattice:  - [    13.830361640000000,     0.000000000000000,     0.012365440000000 ] # a  - [     0.000000000000000,    16.242186360000002,     0.000000000000000 ] # b  - [    -4.384620560000000,     0.000000000000000,    13.498080699999999 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.000000000000000,  0.125000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 2    coordinates: [  0.500000000000000,  0.125000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 3    coordinates: [  0.000000000000000,  0.375000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 4    coordinates: [  0.500000000000000,  0.375000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 5    coordinates: [  0.000000000000000,  0.625000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 6    coordinates: [  0.500000000000000,  0.625000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 7    coordinates: [  0.000000000000000,  0.875000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 8    coordinates: [  0.500000000000000,  0.875000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 9    coordinates: [  0.000000000000000,  0.125000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 10    coordinates: [  0.500000000000000,  0.125000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 11    coordinates: [  0.000000000000000,  0.375000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 12    coordinates: [  0.500000000000000,  0.375000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 13    coordinates: [  0.000000000000000,  0.625000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 14    coordinates: [  0.500000000000000,  0.625000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 15    coordinates: [  0.000000000000000,  0.875000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 16    coordinates: [  0.500000000000000,  0.875000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ho # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 17  - symbol: Ho # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 17  - symbol: Ho # 19    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 17  - symbol: Ho # 20    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 17  - symbol: Ho # 21    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 17  - symbol: Ho # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 17  - symbol: Ho # 23    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 17  - symbol: Ho # 24    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 17  - symbol: Ho # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 17  - symbol: Ho # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 17  - symbol: Ho # 27    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 17  - symbol: Ho # 28    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 17  - symbol: Ho # 29    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 17  - symbol: Ho # 30    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 17  - symbol: Ho # 31    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 17  - symbol: Ho # 32    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 17  - symbol: Ho # 33    coordinates: [  0.250000000000000,  0.125000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 33  - symbol: Ho # 34    coordinates: [  0.750000000000000,  0.125000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 33  - symbol: Ho # 35    coordinates: [  0.250000000000000,  0.375000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 33  - symbol: Ho # 36    coordinates: [  0.750000000000000,  0.375000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 33  - symbol: Ho # 37    coordinates: [  0.250000000000000,  0.625000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 33  - symbol: Ho # 38    coordinates: [  0.750000000000000,  0.625000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 33  - symbol: Ho # 39    coordinates: [  0.250000000000000,  0.875000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 33  - symbol: Ho # 40    coordinates: [  0.750000000000000,  0.875000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 33  - symbol: Ho # 41    coordinates: [  0.250000000000000,  0.125000000000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 33  - symbol: Ho # 42    coordinates: [  0.750000000000000,  0.125000000000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 33  - symbol: Ho # 43    coordinates: [  0.250000000000000,  0.375000000000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 33  - symbol: Ho # 44    coordinates: [  0.750000000000000,  0.375000000000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 33  - symbol: Ho # 45    coordinates: [  0.250000000000000,  0.625000000000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 33  - symbol: Ho # 46    coordinates: [  0.750000000000000,  0.625000000000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 33  - symbol: Ho # 47    coordinates: [  0.250000000000000,  0.875000000000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 33  - symbol: Ho # 48    coordinates: [  0.750000000000000,  0.875000000000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 33  - symbol: Se # 49    coordinates: [  0.378754430000000,  0.125000000000000,  0.383225685000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 50    coordinates: [  0.878754430000000,  0.125000000000000,  0.383225685000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 51    coordinates: [  0.378754430000000,  0.375000000000000,  0.383225685000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 52    coordinates: [  0.878754430000000,  0.375000000000000,  0.383225685000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 53    coordinates: [  0.378754430000000,  0.625000000000000,  0.383225685000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 54    coordinates: [  0.878754430000000,  0.625000000000000,  0.383225685000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 55    coordinates: [  0.378754430000000,  0.875000000000000,  0.383225685000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 56    coordinates: [  0.878754430000000,  0.875000000000000,  0.383225685000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 57    coordinates: [  0.378754430000000,  0.125000000000000,  0.883225685000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 58    coordinates: [  0.878754430000000,  0.125000000000000,  0.883225685000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 59    coordinates: [  0.378754430000000,  0.375000000000000,  0.883225685000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 60    coordinates: [  0.878754430000000,  0.375000000000000,  0.883225685000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 61    coordinates: [  0.378754430000000,  0.625000000000000,  0.883225685000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 62    coordinates: [  0.878754430000000,  0.625000000000000,  0.883225685000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 63    coordinates: [  0.378754430000000,  0.875000000000000,  0.883225685000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 64    coordinates: [  0.878754430000000,  0.875000000000000,  0.883225685000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 65    coordinates: [  0.370141990000000,  0.000000000000000,  0.121265750000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 66    coordinates: [  0.870141990000000,  0.000000000000000,  0.121265750000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 67    coordinates: [  0.370141990000000,  0.250000000000000,  0.121265750000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 68    coordinates: [  0.870141990000000,  0.250000000000000,  0.121265750000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 69    coordinates: [  0.370141990000000,  0.500000000000000,  0.121265750000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 70    coordinates: [  0.870141990000000,  0.500000000000000,  0.121265750000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 71    coordinates: [  0.370141990000000,  0.750000000000000,  0.121265750000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 72    coordinates: [  0.870141990000000,  0.750000000000000,  0.121265750000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 73    coordinates: [  0.370141990000000,  0.000000000000000,  0.621265750000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 74    coordinates: [  0.870141990000000,  0.000000000000000,  0.621265750000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 75    coordinates: [  0.370141990000000,  0.250000000000000,  0.621265750000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 76    coordinates: [  0.870141990000000,  0.250000000000000,  0.621265750000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 77    coordinates: [  0.370141990000000,  0.500000000000000,  0.621265750000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 78    coordinates: [  0.870141990000000,  0.500000000000000,  0.621265750000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 79    coordinates: [  0.370141990000000,  0.750000000000000,  0.621265750000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 80    coordinates: [  0.870141990000000,  0.750000000000000,  0.621265750000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 81    coordinates: [  0.129858010000000,  0.000000000000000,  0.378734250000000 ]    mass: 78.960000    reduced_to: 81  - symbol: Se # 82    coordinates: [  0.629858010000000,  0.000000000000000,  0.378734250000000 ]    mass: 78.960000    reduced_to: 81  - symbol: Se # 83    coordinates: [  0.129858010000000,  0.250000000000000,  0.378734250000000 ]    mass: 78.960000    reduced_to: 81  - symbol: Se # 84    coordinates: [  0.629858010000000,  0.250000000000000,  0.378734250000000 ]    mass: 78.960000    reduced_to: 81  - symbol: Se # 85    coordinates: [  0.129858010000000,  0.500000000000000,  0.378734250000000 ]    mass: 78.960000    reduced_to: 81  - symbol: Se # 86    coordinates: [  0.629858010000000,  0.500000000000000,  0.378734250000000 ]    mass: 78.960000    reduced_to: 81  - symbol: Se # 87    coordinates: [  0.129858010000000,  0.750000000000000,  0.378734250000000 ]    mass: 78.960000    reduced_to: 81  - symbol: Se # 88    coordinates: [  0.629858010000000,  0.750000000000000,  0.378734250000000 ]    mass: 78.960000    reduced_to: 81  - symbol: Se # 89    coordinates: [  0.129858010000000,  0.000000000000000,  0.878734250000000 ]    mass: 78.960000    reduced_to: 81  - symbol: Se # 90    coordinates: [  0.629858010000000,  0.000000000000000,  0.878734250000000 ]    mass: 78.960000    reduced_to: 81  - symbol: Se # 91    coordinates: [  0.129858010000000,  0.250000000000000,  0.878734250000000 ]    mass: 78.960000    reduced_to: 81  - symbol: Se # 92    coordinates: [  0.629858010000000,  0.250000000000000,  0.878734250000000 ]    mass: 78.960000    reduced_to: 81  - symbol: Se # 93    coordinates: [  0.129858010000000,  0.500000000000000,  0.878734250000000 ]    mass: 78.960000    reduced_to: 81  - symbol: Se # 94    coordinates: [  0.629858010000000,  0.500000000000000,  0.878734250000000 ]    mass: 78.960000    reduced_to: 81  - symbol: Se # 95    coordinates: [  0.129858010000000,  0.750000000000000,  0.878734250000000 ]    mass: 78.960000    reduced_to: 81  - symbol: Se # 96    coordinates: [  0.629858010000000,  0.750000000000000,  0.878734250000000 ]    mass: 78.960000    reduced_to: 81  - symbol: Se # 97    coordinates: [  0.121245570000000,  0.125000000000000,  0.116774315000000 ]    mass: 78.960000    reduced_to: 97  - symbol: Se # 98    coordinates: [  0.621245570000000,  0.125000000000000,  0.116774315000000 ]    mass: 78.960000    reduced_to: 97  - symbol: Se # 99    coordinates: [  0.121245570000000,  0.375000000000000,  0.116774315000000 ]    mass: 78.960000    reduced_to: 97  - symbol: Se # 100    coordinates: [  0.621245570000000,  0.375000000000000,  0.116774315000000 ]    mass: 78.960000    reduced_to: 97  - symbol: Se # 101    coordinates: [  0.121245570000000,  0.625000000000000,  0.116774315000000 ]    mass: 78.960000    reduced_to: 97  - symbol: Se # 102    coordinates: [  0.621245570000000,  0.625000000000000,  0.116774315000000 ]    mass: 78.960000    reduced_to: 97  - symbol: Se # 103    coordinates: [  0.121245570000000,  0.875000000000000,  0.116774315000000 ]    mass: 78.960000    reduced_to: 97  - symbol: Se # 104    coordinates: [  0.621245570000000,  0.875000000000000,  0.116774315000000 ]    mass: 78.960000    reduced_to: 97  - symbol: Se # 105    coordinates: [  0.121245570000000,  0.125000000000000,  0.616774315000000 ]    mass: 78.960000    reduced_to: 97  - symbol: Se # 106    coordinates: [  0.621245570000000,  0.125000000000000,  0.616774315000000 ]    mass: 78.960000    reduced_to: 97  - symbol: Se # 107    coordinates: [  0.121245570000000,  0.375000000000000,  0.616774315000000 ]    mass: 78.960000    reduced_to: 97  - symbol: Se # 108    coordinates: [  0.621245570000000,  0.375000000000000,  0.616774315000000 ]    mass: 78.960000    reduced_to: 97  - symbol: Se # 109    coordinates: [  0.121245570000000,  0.625000000000000,  0.616774315000000 ]    mass: 78.960000    reduced_to: 97  - symbol: Se # 110    coordinates: [  0.621245570000000,  0.625000000000000,  0.616774315000000 ]    mass: 78.960000    reduced_to: 97  - symbol: Se # 111    coordinates: [  0.121245570000000,  0.875000000000000,  0.616774315000000 ]    mass: 78.960000    reduced_to: 97  - symbol: Se # 112    coordinates: [  0.621245570000000,  0.875000000000000,  0.616774315000000 ]    mass: 78.960000    reduced_to: 97born_effective_charge:- # 1 (Ca)  - [  2.209426520000000,  0.000000000000000, -0.201947190000000 ]  - [  0.000000000000000,  2.379443160000000,  0.000000000000000 ]  - [ -0.194310090000000,  0.000000000000000,  3.701946880000000 ]- # 2 (Ho)  - [  3.613531160000000,  0.000000000000000,  0.034727100000000 ]  - [  0.000000000000000,  4.687630020000000,  0.000000000000000 ]  - [ -0.141158460000000,  0.000000000000000,  2.038923340000000 ]- # 3 (Ho)  - [  5.282247760000000,  0.000000000000000, -0.061601200000000 ]  - [  0.000000000000000,  4.443955930000000,  0.000000000000000 ]  - [  0.093239640000000,  0.000000000000000,  2.494613340000000 ]- # 4 (Se)  - [ -3.158699400000000,  0.000000000000000,  0.681603530000000 ]  - [  0.000000000000000, -2.696310280000000,  0.000000000000000 ]  - [  0.678863630000000,  0.000000000000000, -1.870203870000000 ]- # 5 (Se)  - [ -2.393903320000000,  0.000000000000000, -0.567192890000000 ]  - [  0.000000000000000, -3.059204280000000,  0.000000000000000 ]  - [ -0.557749180000000,  0.000000000000000, -2.247537910000000 ]- # 6 (Se)  - [ -2.393903320000000,  0.000000000000000, -0.567192890000000 ]  - [  0.000000000000000, -3.059204280000000,  0.000000000000000 ]  - [ -0.557749180000000,  0.000000000000000, -2.247537910000000 ]- # 7 (Se)  - [ -3.158699400000000,  0.000000000000000,  0.681603530000000 ]  - [  0.000000000000000, -2.696310280000000,  0.000000000000000 ]  - [  0.678863630000000,  0.000000000000000, -1.870203870000000 ]dielectric_constant:  - [  7.623354790000000,  0.000000000000000, -0.093230190000000 ]  - [  0.000000000000000,  7.973164900000000,  0.000000000000000 ]  - [ -0.093230350000000,  0.000000000000000,  6.101557610000000 ]displacements:- atom:    1  displacement:    [   0.0099999960031135,  0.0000000000000000,  0.0000089407893875 ]  forces:  - [  -0.0391226900000000,  0.0000000000000000,  0.0027876600000000 ]  - 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