# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cbe925ff-34b5-4107-aa57-b888f6060839/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 SrLi2Nb2O7 / Cmcm (63) / materials id 557857](https://mdr.nims.go.jp/datasets/efa89809-c118-49dd-9ae2-c3d23566adcf)

## 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:  - [     9.004181850000000,    -2.812464860000000,     0.000000000000000 ] # a  - [     9.004181850000000,     2.812464860000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.607862770000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.744672160000000,  0.255327840000000,  0.250000000000000 ]    mass: 87.620000  - symbol: Sr # 2    coordinates: [  0.255327840000000,  0.744672160000000,  0.750000000000000 ]    mass: 87.620000  - symbol: Li # 3    coordinates: [  0.737470540000000,  0.737470540000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.262529460000000,  0.262529460000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.262529460000000,  0.262529460000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.737470540000000,  0.737470540000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Nb # 7    coordinates: [  0.638821480000000,  0.129713520000000,  0.750000000000000 ]    mass: 92.906380  - symbol: Nb # 8    coordinates: [  0.129713520000000,  0.638821480000000,  0.250000000000000 ]    mass: 92.906380  - symbol: Nb # 9    coordinates: [  0.361178520000000,  0.870286480000000,  0.250000000000000 ]    mass: 92.906380  - symbol: Nb # 10    coordinates: [  0.870286480000000,  0.361178520000000,  0.750000000000000 ]    mass: 92.906380  - symbol: O  # 11    coordinates: [  0.382277930000000,  0.382277930000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.093179220000000,  0.093179220000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.617722070000000,  0.617722070000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.433757220000000,  0.005668120000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.697776130000000,  0.302223870000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.093179220000000,  0.093179220000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.382277930000000,  0.382277930000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.005668120000000,  0.433757220000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.302223870000000,  0.697776130000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.994331880000000,  0.566242780000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.617722070000000,  0.617722070000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.566242780000000,  0.994331880000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.906820780000000,  0.906820780000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.906820780000000,  0.906820780000000,  0.500000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.055529753655520,    -0.177779999000592,     0.000000000000000 ] # a*  - [     0.055529753655520,     0.177779999000592,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.178321054029644 ] # c*unit_cell:  lattice:  - [    18.008363700000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.624929720000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.607862770000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.000000000000000,  0.255327840000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.500000000000000,  0.244672160000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 3    coordinates: [  0.500000000000000,  0.755327840000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 4    coordinates: [  0.000000000000000,  0.744672160000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Li # 5    coordinates: [  0.237470540000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.262529460000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.262529460000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.237470540000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 9    coordinates: [  0.737470540000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 10    coordinates: [  0.762529460000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 11    coordinates: [  0.762529460000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 12    coordinates: [  0.737470540000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Nb # 13    coordinates: [  0.384267500000000,  0.745446020000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 13  - symbol: Nb # 14    coordinates: [  0.384267500000000,  0.254553980000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 14  - symbol: Nb # 15    coordinates: [  0.115732500000000,  0.754553980000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 15  - symbol: Nb # 16    coordinates: [  0.115732500000000,  0.245446020000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 16  - symbol: Nb # 17    coordinates: [  0.884267500000000,  0.245446020000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 13  - symbol: Nb # 18    coordinates: [  0.884267500000000,  0.754553980000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 14  - symbol: Nb # 19    coordinates: [  0.615732500000000,  0.254553980000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 15  - symbol: Nb # 20    coordinates: [  0.615732500000000,  0.745446020000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 16  - symbol: O  # 21    coordinates: [  0.382277930000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.093179220000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.117722070000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.219712670000000,  0.785955450000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.500000000000000,  0.802223870000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.093179220000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.382277930000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.219712670000000,  0.214044550000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.000000000000000,  0.697776130000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.280287330000000,  0.285955450000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.117722070000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.280287330000000,  0.714044550000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.406820780000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.406820780000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.882277930000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 36    coordinates: [  0.593179220000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 37    coordinates: [  0.617722070000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 38    coordinates: [  0.719712670000000,  0.285955450000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 39    coordinates: [  0.000000000000000,  0.302223870000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 40    coordinates: [  0.593179220000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 41    coordinates: [  0.882277930000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 42    coordinates: [  0.719712670000000,  0.714044550000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 43    coordinates: [  0.500000000000000,  0.197776130000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 44    coordinates: [  0.780287330000000,  0.785955450000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 45    coordinates: [  0.617722070000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 46    coordinates: [  0.780287330000000,  0.214044550000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 47    coordinates: [  0.906820780000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 48    coordinates: [  0.906820780000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 34supercell:  lattice:  - [    18.008363700000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.624929720000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.215725539999999 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.000000000000000,  0.255327840000000,  0.125000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.000000000000000,  0.255327840000000,  0.625000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 3    coordinates: [  0.500000000000000,  0.244672160000000,  0.375000000000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 4    coordinates: [  0.500000000000000,  0.244672160000000,  0.875000000000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 5    coordinates: [  0.500000000000000,  0.755327840000000,  0.125000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 6    coordinates: [  0.500000000000000,  0.755327840000000,  0.625000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 7    coordinates: [  0.000000000000000,  0.744672160000000,  0.375000000000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 8    coordinates: [  0.000000000000000,  0.744672160000000,  0.875000000000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Li # 9    coordinates: [  0.237470540000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.237470540000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 11    coordinates: [  0.262529460000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.262529460000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 13    coordinates: [  0.262529460000000,  0.000000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 14    coordinates: [  0.262529460000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 15    coordinates: [  0.237470540000000,  0.500000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 15  - symbol: Li # 16    coordinates: [  0.237470540000000,  0.500000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 15  - symbol: Li # 17    coordinates: [  0.737470540000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 18    coordinates: [  0.737470540000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 19    coordinates: [  0.762529460000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 20    coordinates: [  0.762529460000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 21    coordinates: [  0.762529460000000,  0.500000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 22    coordinates: [  0.762529460000000,  0.500000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 23    coordinates: [  0.737470540000000,  0.000000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 15  - symbol: Li # 24    coordinates: [  0.737470540000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 15  - symbol: Nb # 25    coordinates: [  0.384267500000000,  0.745446020000000,  0.375000000000000 ]    mass: 92.906380    reduced_to: 25  - symbol: Nb # 26    coordinates: [  0.384267500000000,  0.745446020000000,  0.875000000000000 ]    mass: 92.906380    reduced_to: 25  - symbol: Nb # 27    coordinates: [  0.384267500000000,  0.254553980000000,  0.125000000000000 ]    mass: 92.906380    reduced_to: 27  - symbol: Nb # 28    coordinates: [  0.384267500000000,  0.254553980000000,  0.625000000000000 ]    mass: 92.906380    reduced_to: 27  - symbol: Nb # 29    coordinates: [  0.115732500000000,  0.754553980000000,  0.125000000000000 ]    mass: 92.906380    reduced_to: 29  - symbol: Nb # 30    coordinates: [  0.115732500000000,  0.754553980000000,  0.625000000000000 ]    mass: 92.906380    reduced_to: 29  - symbol: Nb # 31    coordinates: [  0.115732500000000,  0.245446020000000,  0.375000000000000 ]    mass: 92.906380    reduced_to: 31  - symbol: Nb # 32    coordinates: [  0.115732500000000,  0.245446020000000,  0.875000000000000 ]    mass: 92.906380    reduced_to: 31  - symbol: Nb # 33    coordinates: [  0.884267500000000,  0.245446020000000,  0.375000000000000 ]    mass: 92.906380    reduced_to: 25  - symbol: Nb # 34    coordinates: [  0.884267500000000,  0.245446020000000,  0.875000000000000 ]    mass: 92.906380    reduced_to: 25  - symbol: Nb # 35    coordinates: [  0.884267500000000,  0.754553980000000,  0.125000000000000 ]    mass: 92.906380    reduced_to: 27  - symbol: Nb # 36    coordinates: [  0.884267500000000,  0.754553980000000,  0.625000000000000 ]    mass: 92.906380    reduced_to: 27  - symbol: Nb # 37    coordinates: [  0.615732500000000,  0.254553980000000,  0.125000000000000 ]    mass: 92.906380    reduced_to: 29  - symbol: Nb # 38    coordinates: [  0.615732500000000,  0.254553980000000,  0.625000000000000 ]    mass: 92.906380    reduced_to: 29  - symbol: Nb # 39    coordinates: [  0.615732500000000,  0.745446020000000,  0.375000000000000 ]    mass: 92.906380    reduced_to: 31  - symbol: Nb # 40    coordinates: [  0.615732500000000,  0.745446020000000,  0.875000000000000 ]    mass: 92.906380    reduced_to: 31  - symbol: O  # 41    coordinates: [  0.382277930000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.382277930000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.093179220000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.093179220000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.117722070000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.117722070000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.219712670000000,  0.785955450000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.219712670000000,  0.785955450000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.500000000000000,  0.802223870000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.500000000000000,  0.802223870000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.093179220000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.093179220000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.382277930000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.382277930000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.219712670000000,  0.214044550000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.219712670000000,  0.214044550000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.000000000000000,  0.697776130000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.000000000000000,  0.697776130000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.280287330000000,  0.285955450000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.280287330000000,  0.285955450000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 61    coordinates: [  0.117722070000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.117722070000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 61  - 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