# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/727587ea-bb89-4364-9458-b433d9839e19/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 Ba3Sn2O7 / Cmcm (63) / materials id 770846](https://mdr.nims.go.jp/datasets/ce148ae1-e652-4c46-bc83-11ecc5905e00)

## 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: "Cmcm"  number: 63  Hall_symbol: "-C 2c 2"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:  - [    10.758665120000000,    -2.936791095000000,     0.000000000000000 ] # a  - [    10.758665120000000,     2.936791095000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.873587210000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.065032500000000,  0.565017100000000,  0.750000000000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.565017100000000,  0.065032500000000,  0.250000000000000 ]    mass: 137.327000  - symbol: Ba # 3    coordinates: [  0.934967500000000,  0.434982900000000,  0.250000000000000 ]    mass: 137.327000  - symbol: Ba # 4    coordinates: [  0.434982900000000,  0.934967500000000,  0.750000000000000 ]    mass: 137.327000  - symbol: Ba # 5    coordinates: [  0.749998840000000,  0.250001160000000,  0.250000000000000 ]    mass: 137.327000  - symbol: Ba # 6    coordinates: [  0.250001160000000,  0.749998840000000,  0.750000000000000 ]    mass: 137.327000  - symbol: Sn # 7    coordinates: [  0.153519330000000,  0.653517830000000,  0.250000000000000 ]    mass: 118.710000  - symbol: Sn # 8    coordinates: [  0.653517830000000,  0.153519330000000,  0.750000000000000 ]    mass: 118.710000  - symbol: Sn # 9    coordinates: [  0.846480670000000,  0.346482170000000,  0.750000000000000 ]    mass: 118.710000  - symbol: Sn # 10    coordinates: [  0.346482170000000,  0.846480670000000,  0.250000000000000 ]    mass: 118.710000  - symbol: O  # 11    coordinates: [  0.404711360000000,  0.404711360000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.404711360000000,  0.404711360000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.904675260000000,  0.904675260000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.904675260000000,  0.904675260000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.057641920000000,  0.557517240000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.557517240000000,  0.057641920000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.442482760000000,  0.942358080000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.942358080000000,  0.442482760000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.095324740000000,  0.095324740000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.095324740000000,  0.095324740000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.595288640000000,  0.595288640000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.595288640000000,  0.595288640000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.750119230000000,  0.249880770000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.249880770000000,  0.750119230000000,  0.250000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.046474167047966,    -0.170253853211170,     0.000000000000000 ] # a*  - [     0.046474167047966,     0.170253853211170,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.170253707699694 ] # c*unit_cell:  lattice:  - [    21.517330240000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.873582190000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.873587210000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.815024800000000,  0.749992300000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.815024800000000,  0.250007700000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.684975200000000,  0.750007700000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.684975200000000,  0.249992300000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.500000000000000,  0.750001160000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.500000000000000,  0.249998840000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 7    coordinates: [  0.315024800000000,  0.249992300000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 8    coordinates: [  0.315024800000000,  0.750007700000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 9    coordinates: [  0.184975200000000,  0.250007700000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 10    coordinates: [  0.184975200000000,  0.749992300000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 11    coordinates: [  0.000000000000000,  0.250001160000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 12    coordinates: [  0.000000000000000,  0.749998840000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Sn # 13    coordinates: [  0.903518580000000,  0.749999250000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 13  - symbol: Sn # 14    coordinates: [  0.903518580000000,  0.250000750000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 14  - symbol: Sn # 15    coordinates: [  0.596481420000000,  0.750000750000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 15  - symbol: Sn # 16    coordinates: [  0.596481420000000,  0.249999250000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 16  - symbol: Sn # 17    coordinates: [  0.403518580000000,  0.249999250000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 13  - symbol: Sn # 18    coordinates: [  0.403518580000000,  0.750000750000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 14  - symbol: Sn # 19    coordinates: [  0.096481420000000,  0.250000750000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 15  - symbol: Sn # 20    coordinates: [  0.096481420000000,  0.749999250000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 16  - symbol: O  # 21    coordinates: [  0.904711360000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.904711360000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.904675260000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.904675260000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.807579580000000,  0.749937660000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.807579580000000,  0.250062340000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.692420420000000,  0.249937660000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.692420420000000,  0.750062340000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.595324740000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.595324740000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.595288640000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.595288640000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.500000000000000,  0.749880770000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.500000000000000,  0.250119230000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.404711360000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 36    coordinates: [  0.404711360000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 37    coordinates: [  0.404675260000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 38    coordinates: [  0.404675260000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 39    coordinates: [  0.307579580000000,  0.249937660000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 40    coordinates: [  0.307579580000000,  0.750062340000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 41    coordinates: [  0.192420420000000,  0.749937660000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 42    coordinates: [  0.192420420000000,  0.250062340000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 43    coordinates: [  0.095324740000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 44    coordinates: [  0.095324740000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 45    coordinates: [  0.095288640000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 46    coordinates: [  0.095288640000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 47    coordinates: [  0.000000000000000,  0.249880770000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 48    coordinates: [  0.000000000000000,  0.750119230000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 34supercell:  lattice:  - [    21.517330240000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.873582190000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.747174420000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.815024800000000,  0.749992300000000,  0.375000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.815024800000000,  0.749992300000000,  0.875000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.815024800000000,  0.250007700000000,  0.125000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.815024800000000,  0.250007700000000,  0.625000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 5    coordinates: [  0.684975200000000,  0.750007700000000,  0.125000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.684975200000000,  0.750007700000000,  0.625000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 7    coordinates: [  0.684975200000000,  0.249992300000000,  0.375000000000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.684975200000000,  0.249992300000000,  0.875000000000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 9    coordinates: [  0.500000000000000,  0.750001160000000,  0.125000000000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 10    coordinates: [  0.500000000000000,  0.750001160000000,  0.625000000000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 11    coordinates: [  0.500000000000000,  0.249998840000000,  0.375000000000000 ]    mass: 137.327000    reduced_to: 11  - symbol: Ba # 12    coordinates: [  0.500000000000000,  0.249998840000000,  0.875000000000000 ]    mass: 137.327000    reduced_to: 11  - symbol: Ba # 13    coordinates: [  0.315024800000000,  0.249992300000000,  0.375000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 14    coordinates: [  0.315024800000000,  0.249992300000000,  0.875000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 15    coordinates: [  0.315024800000000,  0.750007700000000,  0.125000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 16    coordinates: [  0.315024800000000,  0.750007700000000,  0.625000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 17    coordinates: [  0.184975200000000,  0.250007700000000,  0.125000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 18    coordinates: [  0.184975200000000,  0.250007700000000,  0.625000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 19    coordinates: [  0.184975200000000,  0.749992300000000,  0.375000000000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 20    coordinates: [  0.184975200000000,  0.749992300000000,  0.875000000000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 21    coordinates: [  0.000000000000000,  0.250001160000000,  0.125000000000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 22    coordinates: [  0.000000000000000,  0.250001160000000,  0.625000000000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 23    coordinates: [  0.000000000000000,  0.749998840000000,  0.375000000000000 ]    mass: 137.327000    reduced_to: 11  - symbol: Ba # 24    coordinates: [  0.000000000000000,  0.749998840000000,  0.875000000000000 ]    mass: 137.327000    reduced_to: 11  - symbol: Sn # 25    coordinates: [  0.903518580000000,  0.749999250000000,  0.125000000000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 26    coordinates: [  0.903518580000000,  0.749999250000000,  0.625000000000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 27    coordinates: [  0.903518580000000,  0.250000750000000,  0.375000000000000 ]    mass: 118.710000    reduced_to: 27  - symbol: Sn # 28    coordinates: [  0.903518580000000,  0.250000750000000,  0.875000000000000 ]    mass: 118.710000    reduced_to: 27  - symbol: Sn # 29    coordinates: [  0.596481420000000,  0.750000750000000,  0.375000000000000 ]    mass: 118.710000    reduced_to: 29  - symbol: Sn # 30    coordinates: [  0.596481420000000,  0.750000750000000,  0.875000000000000 ]    mass: 118.710000    reduced_to: 29  - symbol: Sn # 31    coordinates: [  0.596481420000000,  0.249999250000000,  0.125000000000000 ]    mass: 118.710000    reduced_to: 31  - symbol: Sn # 32    coordinates: [  0.596481420000000,  0.249999250000000,  0.625000000000000 ]    mass: 118.710000    reduced_to: 31  - symbol: Sn # 33    coordinates: [  0.403518580000000,  0.249999250000000,  0.125000000000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 34    coordinates: [  0.403518580000000,  0.249999250000000,  0.625000000000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 35    coordinates: [  0.403518580000000,  0.750000750000000,  0.375000000000000 ]    mass: 118.710000    reduced_to: 27  - symbol: Sn # 36    coordinates: [  0.403518580000000,  0.750000750000000,  0.875000000000000 ]    mass: 118.710000    reduced_to: 27  - symbol: Sn # 37    coordinates: [  0.096481420000000,  0.250000750000000,  0.375000000000000 ]    mass: 118.710000    reduced_to: 29  - symbol: Sn # 38    coordinates: [  0.096481420000000,  0.250000750000000,  0.875000000000000 ]    mass: 118.710000    reduced_to: 29  - symbol: Sn # 39    coordinates: [  0.096481420000000,  0.749999250000000,  0.125000000000000 ]    mass: 118.710000    reduced_to: 31  - symbol: Sn # 40    coordinates: [  0.096481420000000,  0.749999250000000,  0.625000000000000 ]    mass: 118.710000    reduced_to: 31  - symbol: O  # 41    coordinates: [  0.904711360000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.904711360000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.904711360000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.904711360000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.904675260000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.904675260000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.904675260000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.904675260000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.807579580000000,  0.749937660000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.807579580000000,  0.749937660000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.807579580000000,  0.250062340000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.807579580000000,  0.250062340000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.692420420000000,  0.249937660000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.692420420000000,  0.249937660000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.692420420000000,  0.750062340000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.692420420000000,  0.750062340000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.595324740000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.595324740000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.595324740000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.595324740000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 61    coordinates: [  0.595288640000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.595288640000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 61  - 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