# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c1659364-785e-4510-89b6-902362a14236/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 Ca2SnO4 / Pbam (55) / materials id 4747](https://mdr.nims.go.jp/datasets/b2fd3e63-e7c9-4cce-befd-840efd1debb6)

## 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: "Pbam"  number: 55  Hall_symbol: "-P 2 2ab"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [     5.729005340000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.662411620000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.266940910000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.136479720000000,  0.805254980000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.863520280000000,  0.194745020000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.636479720000000,  0.694745020000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.363520280000000,  0.305254980000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.270364660000000,  0.548657760000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.729635340000000,  0.451342240000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.229635340000000,  0.048657760000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.770364660000000,  0.951342240000000,  0.500000000000000 ]    mass: 15.999400  - symbol: Ca # 9    coordinates: [  0.071191280000000,  0.318114990000000,  0.500000000000000 ]    mass: 40.078000  - symbol: Ca # 10    coordinates: [  0.928808720000000,  0.681885010000000,  0.500000000000000 ]    mass: 40.078000  - symbol: Ca # 11    coordinates: [  0.428808720000000,  0.818114990000000,  0.500000000000000 ]    mass: 40.078000  - symbol: Ca # 12    coordinates: [  0.571191280000000,  0.181885010000000,  0.500000000000000 ]    mass: 40.078000  - symbol: Sn # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000  - symbol: Sn # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 118.710000  reciprocal_lattice: # without 2pi  - [     0.174550369680752,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.103493831491315,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.306096751532613 ] # c*unit_cell:  lattice:  - [     5.729005340000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.662411620000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.266940910000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.136479720000000,  0.805254980000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.863520280000000,  0.194745020000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.636479720000000,  0.694745020000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.363520280000000,  0.305254980000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.270364660000000,  0.548657760000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.729635340000000,  0.451342240000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.229635340000000,  0.048657760000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.770364660000000,  0.951342240000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: Ca # 9    coordinates: [  0.071191280000000,  0.318114990000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 9  - symbol: Ca # 10    coordinates: [  0.928808720000000,  0.681885010000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 10  - symbol: Ca # 11    coordinates: [  0.428808720000000,  0.818114990000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 11  - symbol: Ca # 12    coordinates: [  0.571191280000000,  0.181885010000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 12  - symbol: Sn # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 13  - symbol: Sn # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 14supercell:  lattice:  - [    11.458010679999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.662411620000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.800822730000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.068239860000000,  0.805254980000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.568239860000000,  0.805254980000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.068239860000000,  0.805254980000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.568239860000000,  0.805254980000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.068239860000000,  0.805254980000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.568239860000000,  0.805254980000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.431760140000000,  0.194745020000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.931760140000000,  0.194745020000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.431760140000000,  0.194745020000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 10    coordinates: [  0.931760140000000,  0.194745020000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 11    coordinates: [  0.431760140000000,  0.194745020000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 12    coordinates: [  0.931760140000000,  0.194745020000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 13    coordinates: [  0.318239860000000,  0.694745020000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.818239860000000,  0.694745020000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.318239860000000,  0.694745020000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.818239860000000,  0.694745020000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.318239860000000,  0.694745020000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 18    coordinates: [  0.818239860000000,  0.694745020000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 19    coordinates: [  0.181760140000000,  0.305254980000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.681760140000000,  0.305254980000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.181760140000000,  0.305254980000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 22    coordinates: [  0.681760140000000,  0.305254980000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 23    coordinates: [  0.181760140000000,  0.305254980000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 24    coordinates: [  0.681760140000000,  0.305254980000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 25    coordinates: [  0.135182330000000,  0.548657760000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.635182330000000,  0.548657760000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.135182330000000,  0.548657760000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.635182330000000,  0.548657760000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.135182330000000,  0.548657760000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 30    coordinates: [  0.635182330000000,  0.548657760000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 31    coordinates: [  0.364817670000000,  0.451342240000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.864817670000000,  0.451342240000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.364817670000000,  0.451342240000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 34    coordinates: [  0.864817670000000,  0.451342240000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 35    coordinates: [  0.364817670000000,  0.451342240000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 36    coordinates: [  0.864817670000000,  0.451342240000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 37    coordinates: [  0.114817670000000,  0.048657760000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.614817670000000,  0.048657760000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.114817670000000,  0.048657760000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.614817670000000,  0.048657760000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.114817670000000,  0.048657760000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 42    coordinates: [  0.614817670000000,  0.048657760000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 43    coordinates: [  0.385182330000000,  0.951342240000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.885182330000000,  0.951342240000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.385182330000000,  0.951342240000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 46    coordinates: [  0.885182330000000,  0.951342240000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 47    coordinates: [  0.385182330000000,  0.951342240000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 48    coordinates: [  0.885182330000000,  0.951342240000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 43  - symbol: Ca # 49    coordinates: [  0.035595640000000,  0.318114990000000,  0.166666666666667 ]    mass: 40.078000    reduced_to: 49  - symbol: Ca # 50    coordinates: [  0.535595640000000,  0.318114990000000,  0.166666666666667 ]    mass: 40.078000    reduced_to: 49  - symbol: Ca # 51    coordinates: [  0.035595640000000,  0.318114990000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 49  - symbol: Ca # 52    coordinates: [  0.535595640000000,  0.318114990000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 49  - symbol: Ca # 53    coordinates: [  0.035595640000000,  0.318114990000000,  0.833333333333333 ]    mass: 40.078000    reduced_to: 49  - symbol: Ca # 54    coordinates: [  0.535595640000000,  0.318114990000000,  0.833333333333333 ]    mass: 40.078000    reduced_to: 49  - symbol: Ca # 55    coordinates: [  0.464404360000000,  0.681885010000000,  0.166666666666667 ]    mass: 40.078000    reduced_to: 55  - symbol: Ca # 56    coordinates: [  0.964404360000000,  0.681885010000000,  0.166666666666667 ]    mass: 40.078000    reduced_to: 55  - symbol: Ca # 57    coordinates: [  0.464404360000000,  0.681885010000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 55  - symbol: Ca # 58    coordinates: [  0.964404360000000,  0.681885010000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 55  - symbol: Ca # 59    coordinates: [  0.464404360000000,  0.681885010000000,  0.833333333333333 ]    mass: 40.078000    reduced_to: 55  - symbol: Ca # 60    coordinates: [  0.964404360000000,  0.681885010000000,  0.833333333333333 ]    mass: 40.078000    reduced_to: 55  - symbol: Ca # 61    coordinates: [  0.214404360000000,  0.818114990000000,  0.166666666666667 ]    mass: 40.078000    reduced_to: 61  - symbol: Ca # 62    coordinates: [  0.714404360000000,  0.818114990000000,  0.166666666666667 ]    mass: 40.078000    reduced_to: 61  - symbol: Ca # 63    coordinates: [  0.214404360000000,  0.818114990000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 61  - symbol: Ca # 64    coordinates: [  0.714404360000000,  0.818114990000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 61  - symbol: Ca # 65    coordinates: [  0.214404360000000,  0.818114990000000,  0.833333333333333 ]    mass: 40.078000    reduced_to: 61  - symbol: Ca # 66    coordinates: [  0.714404360000000,  0.818114990000000,  0.833333333333333 ]    mass: 40.078000    reduced_to: 61  - symbol: Ca # 67    coordinates: [  0.285595640000000,  0.181885010000000,  0.166666666666667 ]    mass: 40.078000    reduced_to: 67  - symbol: Ca # 68    coordinates: [  0.785595640000000,  0.181885010000000,  0.166666666666667 ]    mass: 40.078000    reduced_to: 67  - symbol: Ca # 69    coordinates: [  0.285595640000000,  0.181885010000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 67  - symbol: Ca # 70    coordinates: [  0.785595640000000,  0.181885010000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 67  - symbol: Ca # 71    coordinates: [  0.285595640000000,  0.181885010000000,  0.833333333333333 ]    mass: 40.078000    reduced_to: 67  - symbol: Ca # 72    coordinates: [  0.785595640000000,  0.181885010000000,  0.833333333333333 ]    mass: 40.078000    reduced_to: 67  - symbol: Sn # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 74    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 75    coordinates: [  0.000000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 76    coordinates: [  0.500000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 77    coordinates: [  0.000000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 78    coordinates: [  0.500000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 79    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 79  - symbol: Sn # 80    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 79  - symbol: Sn # 81    coordinates: [  0.250000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 118.710000    reduced_to: 79  - symbol: Sn # 82    coordinates: [  0.750000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 118.710000    reduced_to: 79  - symbol: Sn # 83    coordinates: [  0.250000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 118.710000    reduced_to: 79  - symbol: Sn # 84    coordinates: [  0.750000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 118.710000    reduced_to: 79born_effective_charge:- # 1 (O)  - [ -2.024938050000000,  0.035546490000000,  0.000000000000000 ]  - [  0.126182630000000, -2.132248440000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.168789170000000 ]- # 2 (O)  - [ -2.024938050000000,  0.035546490000000,  0.000000000000000 ]  - [  0.126182630000000, -2.132248440000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.168789170000000 ]- # 3 (O)  - [ -2.024938050000000, -0.035546490000000,  0.000000000000000 ]  - [ -0.126182630000000, -2.132248440000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.168789170000000 ]- # 4 (O)  - [ -2.024938050000000, -0.035546490000000,  0.000000000000000 ]  - [ -0.126182630000000, -2.132248440000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.168789170000000 ]- # 5 (O)  - [ -2.217265580000000,  0.214927910000000,  0.000000000000000 ]  - [  0.218076290000000, -1.931014000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.314950180000000 ]- # 6 (O)  - [ -2.217265580000000,  0.214927910000000,  0.000000000000000 ]  - [  0.218076290000000, -1.931014000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.314950180000000 ]- # 7 (O)  - [ -2.217265580000000, -0.214927910000000,  0.000000000000000 ]  - [ -0.218076290000000, -1.931014000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.314950180000000 ]- # 8 (O)  - [ -2.217265580000000, -0.214927910000000,  0.000000000000000 ]  - [ -0.218076290000000, -1.931014000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.314950180000000 ]- # 9 (Ca)  - [  2.709259660000000,  0.146097700000000,  0.000000000000000 ]  - [  0.317737790000000,  2.261744620000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.188662330000000 ]- # 10 (Ca)  - [  2.709259660000000,  0.146097700000000,  0.000000000000000 ]  - [  0.317737790000000,  2.261744620000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.188662330000000 ]- # 11 (Ca)  - [  2.709259660000000, -0.146097700000000,  0.000000000000000 ]  - [ -0.317737790000000,  2.261744620000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.188662330000000 ]- # 12 (Ca)  - [  2.709259660000000, -0.146097700000000,  0.000000000000000 ]  - [ -0.317737790000000,  2.261744620000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.188662330000000 ]- # 13 (Sn)  - [  3.065887950000000, -0.057243470000000,  0.000000000000000 ]  - [ -0.058529580000000,  3.603035630000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.590154030000000 ]- # 14 (Sn)  - [  3.065887950000000,  0.057243470000000,  0.000000000000000 ]  - [  0.058529580000000,  3.603035630000000,  0.000000000000000 ]  - 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