# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/004fd747-8a26-4b20-a280-5ef5bb5d65a0/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 CaZn(SiO3)2 / C2/c (15) / materials id 6693](https://mdr.nims.go.jp/datasets/24f50465-340a-49fb-96b8-97ddec71af3d)

## 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: "C2/c"  number: 15  Hall_symbol: "-C 2yc"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,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.916016965000000,    -4.462977420000000,     0.015921030000000 ] # a  - [     4.916016965000000,     4.462977420000000,     0.015921030000000 ] # b  - [    -1.460047710000000,     0.000000000000000,     5.055675810000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.370722470000000,  0.331459090000000,  0.494739600000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.668540910000000,  0.629277530000000,  0.005260400000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.629277530000000,  0.668540910000000,  0.505260400000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.331459090000000,  0.370722470000000,  0.994739600000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.611930300000000,  0.109840620000000,  0.826026670000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.890159380000000,  0.388069700000000,  0.673973330000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.388069700000000,  0.890159380000000,  0.173973330000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.109840620000000,  0.611930300000000,  0.326026670000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.025588500000000,  0.205371660000000,  0.144232110000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.794628340000000,  0.974411500000000,  0.355767890000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.974411500000000,  0.794628340000000,  0.855767890000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.205371660000000,  0.025588500000000,  0.644232110000000 ]    mass: 15.999400  - symbol: Si # 13    coordinates: [  0.379946250000000,  0.192990130000000,  0.730399570000000 ]    mass: 28.085500  - symbol: Si # 14    coordinates: [  0.807009870000000,  0.620053750000000,  0.769600430000000 ]    mass: 28.085500  - symbol: Si # 15    coordinates: [  0.620053750000000,  0.807009870000000,  0.269600430000000 ]    mass: 28.085500  - symbol: Si # 16    coordinates: [  0.192990130000000,  0.379946250000000,  0.230399570000000 ]    mass: 28.085500  - symbol: Ca # 17    coordinates: [  0.700905190000000,  0.299094810000000,  0.250000000000000 ]    mass: 40.078000  - symbol: Ca # 18    coordinates: [  0.299094810000000,  0.700905190000000,  0.750000000000000 ]    mass: 40.078000  - symbol: Zn # 19    coordinates: [  0.094012960000000,  0.905987040000000,  0.250000000000000 ]    mass: 65.380000  - symbol: Zn # 20    coordinates: [  0.905987040000000,  0.094012960000000,  0.750000000000000 ]    mass: 65.380000  reciprocal_lattice: # without 2pi  - [     0.101613317499722,    -0.112032832108750,     0.029345293704853 ] # a*  - [     0.101613317499722,     0.112032832108750,     0.029345293704853 ] # b*  - [    -0.000639989088348,     0.000000000000000,     0.197612668007906 ] # c*unit_cell:  lattice:  - [     9.832033930000000,     0.000000000000000,     0.031842060000000 ] # a  - [     0.000000000000000,     8.925954839999999,     0.000000000000000 ] # b  - [    -1.460047710000000,     0.000000000000000,     5.055675810000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.851090780000000,  0.480368310000000,  0.494739600000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.148909220000000,  0.480368310000000,  0.005260400000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.148909220000000,  0.519631690000000,  0.505260400000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.851090780000000,  0.519631690000000,  0.994739600000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.860885460000000,  0.248955160000000,  0.826026670000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.139114540000000,  0.248955160000000,  0.673973330000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.139114540000000,  0.751044840000000,  0.173973330000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.860885460000000,  0.751044840000000,  0.326026670000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.615480080000000,  0.589891580000000,  0.144232110000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.384519920000000,  0.589891580000000,  0.355767890000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.384519920000000,  0.410108420000000,  0.855767890000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.615480080000000,  0.410108420000000,  0.644232110000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.351090780000000,  0.980368310000000,  0.494739600000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.648909220000000,  0.980368310000000,  0.005260400000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.648909220000000,  0.019631690000000,  0.505260400000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.351090780000000,  0.019631690000000,  0.994739600000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.360885460000000,  0.748955160000000,  0.826026670000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.639114540000000,  0.748955160000000,  0.673973330000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.639114540000000,  0.251044840000000,  0.173973330000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.360885460000000,  0.251044840000000,  0.326026670000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.115480080000000,  0.089891580000000,  0.144232110000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.884519920000000,  0.089891580000000,  0.355767890000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.884519920000000,  0.910108420000000,  0.855767890000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.115480080000000,  0.910108420000000,  0.644232110000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Si # 25    coordinates: [  0.786468190000000,  0.406521940000000,  0.730399570000000 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 26    coordinates: [  0.213531810000000,  0.406521940000000,  0.769600430000000 ]    mass: 28.085500    reduced_to: 26  - symbol: Si # 27    coordinates: [  0.213531810000000,  0.593478060000000,  0.269600430000000 ]    mass: 28.085500    reduced_to: 27  - symbol: Si # 28    coordinates: [  0.786468190000000,  0.593478060000000,  0.230399570000000 ]    mass: 28.085500    reduced_to: 28  - symbol: Si # 29    coordinates: [  0.286468190000000,  0.906521940000000,  0.730399570000000 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 30    coordinates: [  0.713531810000000,  0.906521940000000,  0.769600430000000 ]    mass: 28.085500    reduced_to: 26  - symbol: Si # 31    coordinates: [  0.713531810000000,  0.093478060000000,  0.269600430000000 ]    mass: 28.085500    reduced_to: 27  - symbol: Si # 32    coordinates: [  0.286468190000000,  0.093478060000000,  0.230399570000000 ]    mass: 28.085500    reduced_to: 28  - symbol: Ca # 33    coordinates: [  0.000000000000000,  0.299094810000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 33  - symbol: Ca # 34    coordinates: [  0.000000000000000,  0.700905190000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 34  - symbol: Ca # 35    coordinates: [  0.500000000000000,  0.799094810000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 33  - symbol: Ca # 36    coordinates: [  0.500000000000000,  0.200905190000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 34  - symbol: Zn # 37    coordinates: [  0.000000000000000,  0.905987040000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 38    coordinates: [  0.000000000000000,  0.094012960000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 38  - symbol: Zn # 39    coordinates: [  0.500000000000000,  0.405987040000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 40    coordinates: [  0.500000000000000,  0.594012960000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 38supercell:  lattice:  - [     9.832033930000000,     0.000000000000000,     0.031842060000000 ] # a  - [     0.000000000000000,     8.925954839999999,     0.000000000000000 ] # b  - [    -2.920095420000000,     0.000000000000000,    10.111351620000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.851090780000000,  0.480368310000000,  0.247369800000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.851090780000000,  0.480368310000000,  0.747369800000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.148909220000000,  0.480368310000000,  0.002630200000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.148909220000000,  0.480368310000000,  0.502630200000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.148909220000000,  0.519631690000000,  0.252630200000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.148909220000000,  0.519631690000000,  0.752630200000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.851090780000000,  0.519631690000000,  0.497369800000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.851090780000000,  0.519631690000000,  0.997369800000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.860885460000000,  0.248955160000000,  0.413013335000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.860885460000000,  0.248955160000000,  0.913013335000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.139114540000000,  0.248955160000000,  0.336986665000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.139114540000000,  0.248955160000000,  0.836986665000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.139114540000000,  0.751044840000000,  0.086986665000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.139114540000000,  0.751044840000000,  0.586986665000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.860885460000000,  0.751044840000000,  0.163013335000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.860885460000000,  0.751044840000000,  0.663013335000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.615480080000000,  0.589891580000000,  0.072116055000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.615480080000000,  0.589891580000000,  0.572116055000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.384519920000000,  0.589891580000000,  0.177883945000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.384519920000000,  0.589891580000000,  0.677883945000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.384519920000000,  0.410108420000000,  0.427883945000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.384519920000000,  0.410108420000000,  0.927883945000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.615480080000000,  0.410108420000000,  0.322116055000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.615480080000000,  0.410108420000000,  0.822116055000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.351090780000000,  0.980368310000000,  0.247369800000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.351090780000000,  0.980368310000000,  0.747369800000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.648909220000000,  0.980368310000000,  0.002630200000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.648909220000000,  0.980368310000000,  0.502630200000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 29    coordinates: [  0.648909220000000,  0.019631690000000,  0.252630200000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.648909220000000,  0.019631690000000,  0.752630200000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 31    coordinates: [  0.351090780000000,  0.019631690000000,  0.497369800000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.351090780000000,  0.019631690000000,  0.997369800000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 33    coordinates: [  0.360885460000000,  0.748955160000000,  0.413013335000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.360885460000000,  0.748955160000000,  0.913013335000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 35    coordinates: [  0.639114540000000,  0.748955160000000,  0.336986665000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.639114540000000,  0.748955160000000,  0.836986665000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 37    coordinates: [  0.639114540000000,  0.251044840000000,  0.086986665000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.639114540000000,  0.251044840000000,  0.586986665000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 39    coordinates: [  0.360885460000000,  0.251044840000000,  0.163013335000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.360885460000000,  0.251044840000000,  0.663013335000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 41    coordinates: [  0.115480080000000,  0.089891580000000,  0.072116055000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.115480080000000,  0.089891580000000,  0.572116055000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 43    coordinates: [  0.884519920000000,  0.089891580000000,  0.177883945000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.884519920000000,  0.089891580000000,  0.677883945000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 45    coordinates: [  0.884519920000000,  0.910108420000000,  0.427883945000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.884519920000000,  0.910108420000000,  0.927883945000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 47    coordinates: [  0.115480080000000,  0.910108420000000,  0.322116055000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.115480080000000,  0.910108420000000,  0.822116055000000 ]    mass: 15.999400    reduced_to: 23  - symbol: Si # 49    coordinates: [  0.786468190000000,  0.406521940000000,  0.365199785000000 ]    mass: 28.085500    reduced_to: 49  - symbol: Si # 50    coordinates: [  0.786468190000000,  0.406521940000000,  0.865199785000000 ]    mass: 28.085500    reduced_to: 49  - symbol: Si # 51    coordinates: [  0.213531810000000,  0.406521940000000,  0.384800215000000 ]    mass: 28.085500    reduced_to: 51  - symbol: Si # 52    coordinates: [  0.213531810000000,  0.406521940000000,  0.884800215000000 ]    mass: 28.085500    reduced_to: 51  - symbol: Si # 53    coordinates: [  0.213531810000000,  0.593478060000000,  0.134800215000000 ]    mass: 28.085500    reduced_to: 53  - symbol: Si # 54    coordinates: [  0.213531810000000,  0.593478060000000,  0.634800215000000 ]    mass: 28.085500    reduced_to: 53  - symbol: Si # 55    coordinates: [  0.786468190000000,  0.593478060000000,  0.115199785000000 ]    mass: 28.085500    reduced_to: 55  - symbol: Si # 56    coordinates: [  0.786468190000000,  0.593478060000000,  0.615199785000000 ]    mass: 28.085500    reduced_to: 55  - symbol: Si # 57    coordinates: [  0.286468190000000,  0.906521940000000,  0.365199785000000 ]    mass: 28.085500    reduced_to: 49  - symbol: Si # 58    coordinates: [  0.286468190000000,  0.906521940000000,  0.865199785000000 ]    mass: 28.085500    reduced_to: 49  - symbol: Si # 59    coordinates: [  0.713531810000000,  0.906521940000000,  0.384800215000000 ]    mass: 28.085500    reduced_to: 51  - symbol: Si # 60    coordinates: [  0.713531810000000,  0.906521940000000,  0.884800215000000 ]    mass: 28.085500    reduced_to: 51  - symbol: Si # 61    coordinates: [  0.713531810000000,  0.093478060000000,  0.134800215000000 ]    mass: 28.085500    reduced_to: 53  - symbol: Si # 62    coordinates: [  0.713531810000000,  0.093478060000000,  0.634800215000000 ]    mass: 28.085500    reduced_to: 53  - symbol: Si # 63    coordinates: [  0.286468190000000,  0.093478060000000,  0.115199785000000 ]    mass: 28.085500    reduced_to: 55  - symbol: Si # 64    coordinates: [  0.286468190000000,  0.093478060000000,  0.615199785000000 ]    mass: 28.085500    reduced_to: 55  - symbol: Ca # 65    coordinates: [  0.000000000000000,  0.299094810000000,  0.125000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 66    coordinates: [  0.000000000000000,  0.299094810000000,  0.625000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 67    coordinates: [  0.000000000000000,  0.700905190000000,  0.375000000000000 ]    mass: 40.078000    reduced_to: 67  - symbol: Ca # 68    coordinates: [  0.000000000000000,  0.700905190000000,  0.875000000000000 ]    mass: 40.078000    reduced_to: 67  - symbol: Ca # 69    coordinates: [  0.500000000000000,  0.799094810000000,  0.125000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 70    coordinates: [  0.500000000000000,  0.799094810000000,  0.625000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 71    coordinates: [  0.500000000000000,  0.200905190000000,  0.375000000000000 ]    mass: 40.078000    reduced_to: 67  - symbol: Ca # 72    coordinates: [  0.500000000000000,  0.200905190000000,  0.875000000000000 ]    mass: 40.078000    reduced_to: 67  - symbol: Zn # 73    coordinates: [  0.000000000000000,  0.905987040000000,  0.125000000000000 ]    mass: 65.380000    reduced_to: 73  - symbol: Zn # 74    coordinates: [  0.000000000000000,  0.905987040000000,  0.625000000000000 ]    mass: 65.380000    reduced_to: 73  - symbol: Zn # 75    coordinates: [  0.000000000000000,  0.094012960000000,  0.375000000000000 ]    mass: 65.380000    reduced_to: 75  - symbol: Zn # 76    coordinates: [  0.000000000000000,  0.094012960000000,  0.875000000000000 ]    mass: 65.380000    reduced_to: 75  - symbol: Zn # 77    coordinates: [  0.500000000000000,  0.405987040000000,  0.125000000000000 ]    mass: 65.380000    reduced_to: 73  - symbol: Zn # 78    coordinates: [  0.500000000000000,  0.405987040000000,  0.625000000000000 ]    mass: 65.380000    reduced_to: 73  - symbol: Zn # 79    coordinates: [  0.500000000000000,  0.594012960000000,  0.375000000000000 ]    mass: 65.380000    reduced_to: 75  - symbol: Zn # 80    coordinates: [  0.500000000000000,  0.594012960000000,  0.875000000000000 ]    mass: 65.380000    reduced_to: 75displacements:- atom:    1  displacement:    [   0.0099999475576477,  0.0000000000000000,  0.0000323858656708 ]  forces:  - [  -0.1380122600000000, -0.0377053800000000,  0.0615847000000000 ]  - 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