# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/152d253e-ce47-4d35-8c37-528fe3345428/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 CaMg(SiO3)2 / C2/c (15) / materials id 6766](https://mdr.nims.go.jp/datasets/24bd3be3-864d-4c83-bfd9-ed8e03c7b623)

## 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:  - [     4.889375490000000,    -4.446546260000000,     0.019014610000000 ] # a  - [     4.889375490000000,     4.446546260000000,     0.019014610000000 ] # b  - [    -1.467949600000000,     0.000000000000000,     5.057236230000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.666870530000000,  0.630152930000000,  0.502744000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.369847070000000,  0.333129470000000,  0.997256000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.333129470000000,  0.369847070000000,  0.497256000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.630152930000000,  0.666870530000000,  0.002744000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.889605460000000,  0.385389960000000,  0.176146660000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.614610040000000,  0.110394540000000,  0.323853340000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.110394540000000,  0.614610040000000,  0.823853340000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.385389960000000,  0.889605460000000,  0.676146660000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.796075210000000,  0.974151490000000,  0.857046410000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.025848510000000,  0.203924790000000,  0.642953590000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.203924790000000,  0.025848510000000,  0.142953590000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.974151490000000,  0.796075210000000,  0.357046410000000 ]    mass: 15.999400  - symbol: Mg # 13    coordinates: [  0.090929620000000,  0.909070380000000,  0.750000000000000 ]    mass: 24.305000  - symbol: Mg # 14    coordinates: [  0.909070380000000,  0.090929620000000,  0.250000000000000 ]    mass: 24.305000  - symbol: Si # 15    coordinates: [  0.380775700000000,  0.192102900000000,  0.231649870000000 ]    mass: 28.085500  - symbol: Si # 16    coordinates: [  0.619224300000000,  0.807897100000000,  0.768350130000000 ]    mass: 28.085500  - symbol: Si # 17    coordinates: [  0.807897100000000,  0.619224300000000,  0.268350130000000 ]    mass: 28.085500  - symbol: Si # 18    coordinates: [  0.192102900000000,  0.380775700000000,  0.731649870000000 ]    mass: 28.085500  - symbol: Ca # 19    coordinates: [  0.698973800000000,  0.301026200000000,  0.750000000000000 ]    mass: 40.078000  - symbol: Ca # 20    coordinates: [  0.301026200000000,  0.698973800000000,  0.250000000000000 ]    mass: 40.078000  reciprocal_lattice: # without 2pi  - [     0.102147241101114,    -0.112446822941633,     0.029649989618042 ] # a*  - [     0.102147241101114,     0.112446822941633,     0.029649989618042 ] # b*  - [    -0.000768123086911,     0.000000000000000,     0.197513501168170 ] # c*unit_cell:  lattice:  - [     9.778750980000000,     0.000000000000000,     0.038029220000000 ] # a  - [     0.000000000000000,     8.893092520000000,     0.000000000000000 ] # b  - [    -1.467949600000000,     0.000000000000000,     5.057236230000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.648511730000000,  0.981641200000000,  0.502744000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.351488270000000,  0.981641200000000,  0.997256000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.351488270000000,  0.018358800000000,  0.497256000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.648511730000000,  0.018358800000000,  0.002744000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.637497710000000,  0.747892250000000,  0.176146660000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.362502290000000,  0.747892250000000,  0.323853340000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.362502290000000,  0.252107750000000,  0.823853340000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.637497710000000,  0.252107750000000,  0.676146660000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.885113350000000,  0.089038140000000,  0.857046410000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.114886650000000,  0.089038140000000,  0.642953590000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.114886650000000,  0.910961860000000,  0.142953590000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.885113350000000,  0.910961860000000,  0.357046410000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.148511730000000,  0.481641200000000,  0.502744000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.851488270000000,  0.481641200000000,  0.997256000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.851488270000000,  0.518358800000000,  0.497256000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.148511730000000,  0.518358800000000,  0.002744000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.137497710000000,  0.247892250000000,  0.176146660000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.862502290000000,  0.247892250000000,  0.323853340000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.862502290000000,  0.752107750000000,  0.823853340000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.137497710000000,  0.752107750000000,  0.676146660000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.385113350000000,  0.589038140000000,  0.857046410000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.614886650000000,  0.589038140000000,  0.642953590000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.614886650000000,  0.410961860000000,  0.142953590000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.385113350000000,  0.410961860000000,  0.357046410000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Mg # 25    coordinates: [  0.500000000000000,  0.409070380000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 26    coordinates: [  0.500000000000000,  0.590929620000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 26  - symbol: Mg # 27    coordinates: [  0.000000000000000,  0.909070380000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 28    coordinates: [  0.000000000000000,  0.090929620000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 26  - symbol: Si # 29    coordinates: [  0.286439300000000,  0.905663600000000,  0.231649870000000 ]    mass: 28.085500    reduced_to: 29  - symbol: Si # 30    coordinates: [  0.713560700000000,  0.094336400000000,  0.768350130000000 ]    mass: 28.085500    reduced_to: 30  - symbol: Si # 31    coordinates: [  0.713560700000000,  0.905663600000000,  0.268350130000000 ]    mass: 28.085500    reduced_to: 31  - symbol: Si # 32    coordinates: [  0.286439300000000,  0.094336400000000,  0.731649870000000 ]    mass: 28.085500    reduced_to: 32  - symbol: Si # 33    coordinates: [  0.786439300000000,  0.405663600000000,  0.231649870000000 ]    mass: 28.085500    reduced_to: 29  - symbol: Si # 34    coordinates: [  0.213560700000000,  0.594336400000000,  0.768350130000000 ]    mass: 28.085500    reduced_to: 30  - symbol: Si # 35    coordinates: [  0.213560700000000,  0.405663600000000,  0.268350130000000 ]    mass: 28.085500    reduced_to: 31  - symbol: Si # 36    coordinates: [  0.786439300000000,  0.594336400000000,  0.731649870000000 ]    mass: 28.085500    reduced_to: 32  - symbol: Ca # 37    coordinates: [  0.500000000000000,  0.801026200000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 38    coordinates: [  0.500000000000000,  0.198973800000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 38  - symbol: Ca # 39    coordinates: [  0.000000000000000,  0.301026200000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 40    coordinates: [  0.000000000000000,  0.698973800000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 38supercell:  lattice:  - [     9.778750980000000,     0.000000000000000,     0.038029220000000 ] # a  - [     0.000000000000000,     8.893092520000000,     0.000000000000000 ] # b  - [    -2.935899200000000,     0.000000000000000,    10.114472460000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.648511730000000,  0.981641200000000,  0.251372000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.648511730000000,  0.981641200000000,  0.751372000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.351488270000000,  0.981641200000000,  0.498628000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.351488270000000,  0.981641200000000,  0.998628000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.351488270000000,  0.018358800000000,  0.248628000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.351488270000000,  0.018358800000000,  0.748628000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.648511730000000,  0.018358800000000,  0.001372000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.648511730000000,  0.018358800000000,  0.501372000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.637497710000000,  0.747892250000000,  0.088073330000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.637497710000000,  0.747892250000000,  0.588073330000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.362502290000000,  0.747892250000000,  0.161926670000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.362502290000000,  0.747892250000000,  0.661926670000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.362502290000000,  0.252107750000000,  0.411926670000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.362502290000000,  0.252107750000000,  0.911926670000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.637497710000000,  0.252107750000000,  0.338073330000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.637497710000000,  0.252107750000000,  0.838073330000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.885113350000000,  0.089038140000000,  0.428523205000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.885113350000000,  0.089038140000000,  0.928523205000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.114886650000000,  0.089038140000000,  0.321476795000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.114886650000000,  0.089038140000000,  0.821476795000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.114886650000000,  0.910961860000000,  0.071476795000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.114886650000000,  0.910961860000000,  0.571476795000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.885113350000000,  0.910961860000000,  0.178523205000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.885113350000000,  0.910961860000000,  0.678523205000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.148511730000000,  0.481641200000000,  0.251372000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.148511730000000,  0.481641200000000,  0.751372000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.851488270000000,  0.481641200000000,  0.498628000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.851488270000000,  0.481641200000000,  0.998628000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 29    coordinates: [  0.851488270000000,  0.518358800000000,  0.248628000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.851488270000000,  0.518358800000000,  0.748628000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 31    coordinates: [  0.148511730000000,  0.518358800000000,  0.001372000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.148511730000000,  0.518358800000000,  0.501372000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 33    coordinates: [  0.137497710000000,  0.247892250000000,  0.088073330000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.137497710000000,  0.247892250000000,  0.588073330000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 35    coordinates: [  0.862502290000000,  0.247892250000000,  0.161926670000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.862502290000000,  0.247892250000000,  0.661926670000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 37    coordinates: [  0.862502290000000,  0.752107750000000,  0.411926670000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.862502290000000,  0.752107750000000,  0.911926670000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 39    coordinates: [  0.137497710000000,  0.752107750000000,  0.338073330000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.137497710000000,  0.752107750000000,  0.838073330000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 41    coordinates: [  0.385113350000000,  0.589038140000000,  0.428523205000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.385113350000000,  0.589038140000000,  0.928523205000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 43    coordinates: [  0.614886650000000,  0.589038140000000,  0.321476795000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.614886650000000,  0.589038140000000,  0.821476795000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 45    coordinates: [  0.614886650000000,  0.410961860000000,  0.071476795000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.614886650000000,  0.410961860000000,  0.571476795000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 47    coordinates: [  0.385113350000000,  0.410961860000000,  0.178523205000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.385113350000000,  0.410961860000000,  0.678523205000000 ]    mass: 15.999400    reduced_to: 23  - symbol: Mg # 49    coordinates: [  0.500000000000000,  0.409070380000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 50    coordinates: [  0.500000000000000,  0.409070380000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 51    coordinates: [  0.500000000000000,  0.590929620000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 51  - symbol: Mg # 52    coordinates: [  0.500000000000000,  0.590929620000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 51  - symbol: Mg # 53    coordinates: [  0.000000000000000,  0.909070380000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 54    coordinates: [  0.000000000000000,  0.909070380000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 55    coordinates: [  0.000000000000000,  0.090929620000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 51  - symbol: Mg # 56    coordinates: [  0.000000000000000,  0.090929620000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 51  - symbol: Si # 57    coordinates: [  0.286439300000000,  0.905663600000000,  0.115824935000000 ]    mass: 28.085500    reduced_to: 57  - symbol: Si # 58    coordinates: [  0.286439300000000,  0.905663600000000,  0.615824935000000 ]    mass: 28.085500    reduced_to: 57  - symbol: Si # 59    coordinates: [  0.713560700000000,  0.094336400000000,  0.384175065000000 ]    mass: 28.085500    reduced_to: 59  - symbol: Si # 60    coordinates: [  0.713560700000000,  0.094336400000000,  0.884175065000000 ]    mass: 28.085500    reduced_to: 59  - symbol: Si # 61    coordinates: [  0.713560700000000,  0.905663600000000,  0.134175065000000 ]    mass: 28.085500    reduced_to: 61  - symbol: Si # 62    coordinates: [  0.713560700000000,  0.905663600000000,  0.634175065000000 ]    mass: 28.085500    reduced_to: 61  - symbol: Si # 63    coordinates: [  0.286439300000000,  0.094336400000000,  0.365824935000000 ]    mass: 28.085500    reduced_to: 63  - symbol: Si # 64    coordinates: [  0.286439300000000,  0.094336400000000,  0.865824935000000 ]    mass: 28.085500    reduced_to: 63  - symbol: Si # 65    coordinates: [  0.786439300000000,  0.405663600000000,  0.115824935000000 ]    mass: 28.085500    reduced_to: 57  - symbol: Si # 66    coordinates: [  0.786439300000000,  0.405663600000000,  0.615824935000000 ]    mass: 28.085500    reduced_to: 57  - symbol: Si # 67    coordinates: [  0.213560700000000,  0.594336400000000,  0.384175065000000 ]    mass: 28.085500    reduced_to: 59  - symbol: Si # 68    coordinates: [  0.213560700000000,  0.594336400000000,  0.884175065000000 ]    mass: 28.085500    reduced_to: 59  - symbol: Si # 69    coordinates: [  0.213560700000000,  0.405663600000000,  0.134175065000000 ]    mass: 28.085500    reduced_to: 61  - symbol: Si # 70    coordinates: [  0.213560700000000,  0.405663600000000,  0.634175065000000 ]    mass: 28.085500    reduced_to: 61  - symbol: Si # 71    coordinates: [  0.786439300000000,  0.594336400000000,  0.365824935000000 ]    mass: 28.085500    reduced_to: 63  - symbol: Si # 72    coordinates: [  0.786439300000000,  0.594336400000000,  0.865824935000000 ]    mass: 28.085500    reduced_to: 63  - symbol: Ca # 73    coordinates: [  0.500000000000000,  0.801026200000000,  0.375000000000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 74    coordinates: [  0.500000000000000,  0.801026200000000,  0.875000000000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 75    coordinates: [  0.500000000000000,  0.198973800000000,  0.125000000000000 ]    mass: 40.078000    reduced_to: 75  - symbol: Ca # 76    coordinates: [  0.500000000000000,  0.198973800000000,  0.625000000000000 ]    mass: 40.078000    reduced_to: 75  - symbol: Ca # 77    coordinates: [  0.000000000000000,  0.301026200000000,  0.375000000000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 78    coordinates: [  0.000000000000000,  0.301026200000000,  0.875000000000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 79    coordinates: [  0.000000000000000,  0.698973800000000,  0.125000000000000 ]    mass: 40.078000    reduced_to: 75  - symbol: Ca # 80    coordinates: [  0.000000000000000,  0.698973800000000,  0.625000000000000 ]    mass: 40.078000    reduced_to: 75displacements:- atom:    1  displacement:    [   0.0099999243806151,  0.0000000000000000,  0.0000388893556070 ]  forces:  - [  -0.1413520600000000,  0.0405378700000000,  0.0637160100000000 ]  - 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