# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0bf41767-35de-4bb5-b672-091483694066/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 Ba2Sb2O7 / Imma (74) / materials id 752404](https://mdr.nims.go.jp/datasets/2437884c-42ab-4b35-a1d9-115d43b5e6da)

## 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: "Imma"  number: 74  Hall_symbol: "-I 2b 2"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -3.854080345000000,     5.319454325000000,     4.002041870000000 ] # a  - [     3.854080345000000,    -5.319454325000000,     4.002041870000000 ] # b  - [     3.854080345000000,     5.319454325000000,    -4.002041870000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Ba # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 137.327000  - symbol: Ba # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Sb # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 121.760000  - symbol: Sb # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 121.760000  - symbol: Sb # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000  - symbol: O  # 9    coordinates: [  0.806109380000000,  0.727820840000000,  0.682002740000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.402996100000000,  0.652996100000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.879977630000000,  0.791509470000000,  0.088468160000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.796958690000000,  0.208490530000000,  0.588468160000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.545818100000000,  0.124106640000000,  0.817997260000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.454181900000000,  0.272179160000000,  0.578288540000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.806109380000000,  0.124106640000000,  0.078288540000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.193890620000000,  0.875893360000000,  0.921711460000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.454181900000000,  0.875893360000000,  0.182002740000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.545818100000000,  0.727820840000000,  0.421711460000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.120022370000000,  0.208490530000000,  0.911531840000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.203041310000000,  0.791509470000000,  0.411531840000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.597003900000000,  0.347003900000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.193890620000000,  0.272179160000000,  0.317997260000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.093994603478431,     0.124936224118015 ] # a*  - [     0.129732635348057,     0.000000000000000,     0.124936224118015 ] # b*  - [     0.129732635348057,     0.093994603478431,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     7.708160690000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.638908649999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.004083740000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 7    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 8    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Sb # 9    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 121.760000    reduced_to: 9  - symbol: Sb # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 10  - symbol: Sb # 11    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 121.760000    reduced_to: 11  - symbol: Sb # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 12  - symbol: Sb # 13    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 121.760000    reduced_to: 9  - symbol: Sb # 14    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 10  - symbol: Sb # 15    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 121.760000    reduced_to: 11  - symbol: Sb # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 12  - symbol: O  # 17    coordinates: [  0.301857100000000,  0.380145640000000,  0.425963740000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.250000000000000,  0.152996100000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.500000000000000,  0.588468160000000,  0.291509470000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.088468160000000,  0.708490530000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.698142900000000,  0.119854360000000,  0.425963740000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.698142900000000,  0.880145640000000,  0.574036260000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.698142900000000,  0.380145640000000,  0.425963740000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.801857100000000,  0.119854360000000,  0.074036260000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.801857100000000,  0.380145640000000,  0.074036260000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.801857100000000,  0.619854360000000,  0.925963740000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.911531840000000,  0.208490530000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.000000000000000,  0.411531840000000,  0.791509470000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.000000000000000,  0.250000000000000,  0.347003900000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.198142900000000,  0.119854360000000,  0.074036260000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.801857100000000,  0.880145640000000,  0.925963740000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 32    coordinates: [  0.000000000000000,  0.750000000000000,  0.652996100000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.088468160000000,  0.791509470000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.588468160000000,  0.208490530000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 35    coordinates: [  0.198142900000000,  0.619854360000000,  0.925963740000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 36    coordinates: [  0.198142900000000,  0.380145640000000,  0.074036260000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 37    coordinates: [  0.198142900000000,  0.880145640000000,  0.925963740000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 38    coordinates: [  0.301857100000000,  0.619854360000000,  0.574036260000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 39    coordinates: [  0.301857100000000,  0.880145640000000,  0.574036260000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 40    coordinates: [  0.301857100000000,  0.119854360000000,  0.425963740000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 41    coordinates: [  0.500000000000000,  0.411531840000000,  0.708490530000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 42    coordinates: [  0.500000000000000,  0.911531840000000,  0.291509470000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 43    coordinates: [  0.500000000000000,  0.750000000000000,  0.847003900000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 44    coordinates: [  0.698142900000000,  0.619854360000000,  0.574036260000000 ]    mass: 15.999400    reduced_to: 30supercell:  lattice:  - [     7.708160690000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    21.277817299999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.004083740000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 5    coordinates: [  0.750000000000000,  0.375000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.750000000000000,  0.875000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 7    coordinates: [  0.750000000000000,  0.125000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.750000000000000,  0.625000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 9    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 10    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 13    coordinates: [  0.250000000000000,  0.125000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 14    coordinates: [  0.250000000000000,  0.625000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 15    coordinates: [  0.250000000000000,  0.375000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 16    coordinates: [  0.250000000000000,  0.875000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Sb # 17    coordinates: [  0.250000000000000,  0.125000000000000,  0.250000000000000 ]    mass: 121.760000    reduced_to: 17  - symbol: Sb # 18    coordinates: [  0.250000000000000,  0.625000000000000,  0.250000000000000 ]    mass: 121.760000    reduced_to: 17  - symbol: Sb # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 21    coordinates: [  0.750000000000000,  0.125000000000000,  0.250000000000000 ]    mass: 121.760000    reduced_to: 21  - symbol: Sb # 22    coordinates: [  0.750000000000000,  0.625000000000000,  0.250000000000000 ]    mass: 121.760000    reduced_to: 21  - symbol: Sb # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 23  - symbol: Sb # 24    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 23  - symbol: Sb # 25    coordinates: [  0.750000000000000,  0.375000000000000,  0.750000000000000 ]    mass: 121.760000    reduced_to: 17  - symbol: Sb # 26    coordinates: [  0.750000000000000,  0.875000000000000,  0.750000000000000 ]    mass: 121.760000    reduced_to: 17  - symbol: Sb # 27    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 28    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 29    coordinates: [  0.250000000000000,  0.375000000000000,  0.750000000000000 ]    mass: 121.760000    reduced_to: 21  - symbol: Sb # 30    coordinates: [  0.250000000000000,  0.875000000000000,  0.750000000000000 ]    mass: 121.760000    reduced_to: 21  - symbol: Sb # 31    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 23  - symbol: Sb # 32    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 23  - symbol: O  # 33    coordinates: [  0.301857100000000,  0.190072820000000,  0.425963740000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.301857100000000,  0.690072820000000,  0.425963740000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.500000000000000,  0.125000000000000,  0.152996100000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.500000000000000,  0.625000000000000,  0.152996100000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.500000000000000,  0.294234080000000,  0.291509470000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.500000000000000,  0.794234080000000,  0.291509470000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.500000000000000,  0.044234080000000,  0.708490530000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.500000000000000,  0.544234080000000,  0.708490530000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.698142900000000,  0.059927180000000,  0.425963740000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.698142900000000,  0.559927180000000,  0.425963740000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.698142900000000,  0.440072820000000,  0.574036260000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.698142900000000,  0.940072820000000,  0.574036260000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.698142900000000,  0.190072820000000,  0.425963740000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.698142900000000,  0.690072820000000,  0.425963740000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.801857100000000,  0.059927180000000,  0.074036260000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.801857100000000,  0.559927180000000,  0.074036260000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.801857100000000,  0.190072820000000,  0.074036260000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.801857100000000,  0.690072820000000,  0.074036260000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.801857100000000,  0.309927180000000,  0.925963740000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.801857100000000,  0.809927180000000,  0.925963740000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.000000000000000,  0.455765920000000,  0.208490530000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.000000000000000,  0.955765920000000,  0.208490530000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.000000000000000,  0.205765920000000,  0.791509470000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.000000000000000,  0.705765920000000,  0.791509470000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.000000000000000,  0.125000000000000,  0.347003900000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.000000000000000,  0.625000000000000,  0.347003900000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.198142900000000,  0.059927180000000,  0.074036260000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.198142900000000,  0.559927180000000,  0.074036260000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 61    coordinates: [  0.801857100000000,  0.440072820000000,  0.925963740000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 62    coordinates: [  0.801857100000000,  0.940072820000000,  0.925963740000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 63    coordinates: [  0.000000000000000,  0.375000000000000,  0.652996100000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 64    coordinates: [  0.000000000000000,  0.875000000000000,  0.652996100000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 65    coordinates: [  0.000000000000000,  0.044234080000000,  0.791509470000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 66    coordinates: [  0.000000000000000,  0.544234080000000,  0.791509470000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 67    coordinates: [  0.000000000000000,  0.294234080000000,  0.208490530000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 68    coordinates: [  0.000000000000000,  0.794234080000000,  0.208490530000000 ]    mass: 15.999400    reduced_to: 39  - 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