# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/feaca603-6be6-4819-ba6a-6ddc0e2f1e0f/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 Sr2PbO4 / Pbam (55) / materials id 20944](https://mdr.nims.go.jp/datasets/91b0b6d9-acb8-453c-bb46-3c6959a9b03c)

## 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:  - [     6.151546900000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.086916400000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.507517420000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.133599450000000,  0.805351290000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.866400550000000,  0.194648710000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.633599450000000,  0.694648710000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.366400550000000,  0.305351290000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.274074520000000,  0.551199860000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.725925480000000,  0.448800140000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.225925480000000,  0.051199860000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.774074520000000,  0.948800140000000,  0.500000000000000 ]    mass: 15.999400  - symbol: Sr # 9    coordinates: [  0.425061260000000,  0.818905150000000,  0.500000000000000 ]    mass: 87.620000  - symbol: Sr # 10    coordinates: [  0.574938740000000,  0.181094850000000,  0.500000000000000 ]    mass: 87.620000  - symbol: Sr # 11    coordinates: [  0.925061260000000,  0.681094850000000,  0.500000000000000 ]    mass: 87.620000  - symbol: Sr # 12    coordinates: [  0.074938740000000,  0.318905150000000,  0.500000000000000 ]    mass: 87.620000  - symbol: Pb # 13    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 207.200000  - symbol: Pb # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000  reciprocal_lattice: # without 2pi  - [     0.162560737365101,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.099138325365718,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.285101934005505 ] # c*unit_cell:  lattice:  - [     6.151546900000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.086916400000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.507517420000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.133599450000000,  0.805351290000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.866400550000000,  0.194648710000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.633599450000000,  0.694648710000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.366400550000000,  0.305351290000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.274074520000000,  0.551199860000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.725925480000000,  0.448800140000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.225925480000000,  0.051199860000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.774074520000000,  0.948800140000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: Sr # 9    coordinates: [  0.425061260000000,  0.818905150000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 10    coordinates: [  0.574938740000000,  0.181094850000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 11    coordinates: [  0.925061260000000,  0.681094850000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 11  - symbol: Sr # 12    coordinates: [  0.074938740000000,  0.318905150000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 12  - symbol: Pb # 13    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 13  - symbol: Pb # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 14supercell:  lattice:  - [    12.303093799999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.086916400000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.522552260000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.066799725000000,  0.805351290000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.566799725000000,  0.805351290000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.066799725000000,  0.805351290000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.566799725000000,  0.805351290000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.066799725000000,  0.805351290000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.566799725000000,  0.805351290000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.433200275000000,  0.194648710000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.933200275000000,  0.194648710000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.433200275000000,  0.194648710000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 10    coordinates: [  0.933200275000000,  0.194648710000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 11    coordinates: [  0.433200275000000,  0.194648710000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 12    coordinates: [  0.933200275000000,  0.194648710000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 13    coordinates: [  0.316799725000000,  0.694648710000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.816799725000000,  0.694648710000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.316799725000000,  0.694648710000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.816799725000000,  0.694648710000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.316799725000000,  0.694648710000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 18    coordinates: [  0.816799725000000,  0.694648710000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 19    coordinates: [  0.183200275000000,  0.305351290000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.683200275000000,  0.305351290000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.183200275000000,  0.305351290000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 22    coordinates: [  0.683200275000000,  0.305351290000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 23    coordinates: [  0.183200275000000,  0.305351290000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 24    coordinates: [  0.683200275000000,  0.305351290000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 25    coordinates: [  0.137037260000000,  0.551199860000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.637037260000000,  0.551199860000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.137037260000000,  0.551199860000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.637037260000000,  0.551199860000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.137037260000000,  0.551199860000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 30    coordinates: [  0.637037260000000,  0.551199860000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 31    coordinates: [  0.362962740000000,  0.448800140000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.862962740000000,  0.448800140000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.362962740000000,  0.448800140000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 34    coordinates: [  0.862962740000000,  0.448800140000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 35    coordinates: [  0.362962740000000,  0.448800140000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 36    coordinates: [  0.862962740000000,  0.448800140000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 37    coordinates: [  0.112962740000000,  0.051199860000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.612962740000000,  0.051199860000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.112962740000000,  0.051199860000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.612962740000000,  0.051199860000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.112962740000000,  0.051199860000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 42    coordinates: [  0.612962740000000,  0.051199860000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 43    coordinates: [  0.387037260000000,  0.948800140000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.887037260000000,  0.948800140000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.387037260000000,  0.948800140000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 46    coordinates: [  0.887037260000000,  0.948800140000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 47    coordinates: [  0.387037260000000,  0.948800140000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 48    coordinates: [  0.887037260000000,  0.948800140000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 43  - symbol: Sr # 49    coordinates: [  0.212530630000000,  0.818905150000000,  0.166666666666667 ]    mass: 87.620000    reduced_to: 49  - symbol: Sr # 50    coordinates: [  0.712530630000000,  0.818905150000000,  0.166666666666667 ]    mass: 87.620000    reduced_to: 49  - symbol: Sr # 51    coordinates: [  0.212530630000000,  0.818905150000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 49  - symbol: Sr # 52    coordinates: [  0.712530630000000,  0.818905150000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 49  - symbol: Sr # 53    coordinates: [  0.212530630000000,  0.818905150000000,  0.833333333333333 ]    mass: 87.620000    reduced_to: 49  - symbol: Sr # 54    coordinates: [  0.712530630000000,  0.818905150000000,  0.833333333333333 ]    mass: 87.620000    reduced_to: 49  - symbol: Sr # 55    coordinates: [  0.287469370000000,  0.181094850000000,  0.166666666666667 ]    mass: 87.620000    reduced_to: 55  - symbol: Sr # 56    coordinates: [  0.787469370000000,  0.181094850000000,  0.166666666666667 ]    mass: 87.620000    reduced_to: 55  - symbol: Sr # 57    coordinates: [  0.287469370000000,  0.181094850000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 55  - symbol: Sr # 58    coordinates: [  0.787469370000000,  0.181094850000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 55  - symbol: Sr # 59    coordinates: [  0.287469370000000,  0.181094850000000,  0.833333333333333 ]    mass: 87.620000    reduced_to: 55  - symbol: Sr # 60    coordinates: [  0.787469370000000,  0.181094850000000,  0.833333333333333 ]    mass: 87.620000    reduced_to: 55  - symbol: Sr # 61    coordinates: [  0.462530630000000,  0.681094850000000,  0.166666666666667 ]    mass: 87.620000    reduced_to: 61  - symbol: Sr # 62    coordinates: [  0.962530630000000,  0.681094850000000,  0.166666666666667 ]    mass: 87.620000    reduced_to: 61  - symbol: Sr # 63    coordinates: [  0.462530630000000,  0.681094850000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 61  - symbol: Sr # 64    coordinates: [  0.962530630000000,  0.681094850000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 61  - symbol: Sr # 65    coordinates: [  0.462530630000000,  0.681094850000000,  0.833333333333333 ]    mass: 87.620000    reduced_to: 61  - symbol: Sr # 66    coordinates: [  0.962530630000000,  0.681094850000000,  0.833333333333333 ]    mass: 87.620000    reduced_to: 61  - symbol: Sr # 67    coordinates: [  0.037469370000000,  0.318905150000000,  0.166666666666667 ]    mass: 87.620000    reduced_to: 67  - symbol: Sr # 68    coordinates: [  0.537469370000000,  0.318905150000000,  0.166666666666667 ]    mass: 87.620000    reduced_to: 67  - symbol: Sr # 69    coordinates: [  0.037469370000000,  0.318905150000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 67  - symbol: Sr # 70    coordinates: [  0.537469370000000,  0.318905150000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 67  - symbol: Sr # 71    coordinates: [  0.037469370000000,  0.318905150000000,  0.833333333333333 ]    mass: 87.620000    reduced_to: 67  - symbol: Sr # 72    coordinates: [  0.537469370000000,  0.318905150000000,  0.833333333333333 ]    mass: 87.620000    reduced_to: 67  - symbol: Pb # 73    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 73  - symbol: Pb # 74    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 73  - symbol: Pb # 75    coordinates: [  0.250000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 207.200000    reduced_to: 73  - symbol: Pb # 76    coordinates: [  0.750000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 207.200000    reduced_to: 73  - symbol: Pb # 77    coordinates: [  0.250000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 207.200000    reduced_to: 73  - symbol: Pb # 78    coordinates: [  0.750000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 207.200000    reduced_to: 73  - symbol: Pb # 79    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 79  - symbol: Pb # 80    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 79  - symbol: Pb # 81    coordinates: [  0.000000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 207.200000    reduced_to: 79  - symbol: Pb # 82    coordinates: [  0.500000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 207.200000    reduced_to: 79  - symbol: Pb # 83    coordinates: [  0.000000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 207.200000    reduced_to: 79  - symbol: Pb # 84    coordinates: [  0.500000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 207.200000    reduced_to: 79born_effective_charge:- # 1 (O)  - [ -1.990754890000000,  0.079286190000000,  0.000000000000000 ]  - [  0.145734730000000, -2.201491670000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.153136570000000 ]- # 2 (O)  - [ -1.990754890000000,  0.079286190000000,  0.000000000000000 ]  - [  0.145734730000000, -2.201491670000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.153136570000000 ]- # 3 (O)  - [ -1.990754890000000, -0.079286190000000,  0.000000000000000 ]  - [ -0.145734730000000, -2.201491670000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.153136570000000 ]- # 4 (O)  - [ -1.990754890000000, -0.079286190000000,  0.000000000000000 ]  - [ -0.145734730000000, -2.201491670000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.153136570000000 ]- # 5 (O)  - [ -2.261553780000000,  0.245124970000000,  0.000000000000000 ]  - [  0.294827000000000, -1.905972800000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.561281290000000 ]- # 6 (O)  - [ -2.261553780000000,  0.245124970000000,  0.000000000000000 ]  - [  0.294827000000000, -1.905972800000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.561281290000000 ]- # 7 (O)  - [ -2.261553780000000, -0.245124970000000,  0.000000000000000 ]  - [ -0.294827000000000, -1.905972800000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.561281290000000 ]- # 8 (O)  - [ -2.261553780000000, -0.245124970000000,  0.000000000000000 ]  - [ -0.294827000000000, -1.905972800000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.561281290000000 ]- # 9 (Sr)  - [  2.871287720000000, -0.192072780000000,  0.000000000000000 ]  - [ -0.570018880000000,  2.367886550000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.203145390000000 ]- # 10 (Sr)  - [  2.871287720000000, -0.192072780000000,  0.000000000000000 ]  - [ -0.570018880000000,  2.367886550000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.203145390000000 ]- # 11 (Sr)  - [  2.871287720000000,  0.192072780000000,  0.000000000000000 ]  - [  0.570018880000000,  2.367886550000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.203145390000000 ]- # 12 (Sr)  - [  2.871287720000000,  0.192072780000000,  0.000000000000000 ]  - [  0.570018880000000,  2.367886550000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.203145390000000 ]- # 13 (Pb)  - [  2.762041900000000,  0.075128500000000,  0.000000000000000 ]  - [ -0.023897100000000,  3.479155840000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.022544950000000 ]- # 14 (Pb)  - [  2.762041900000000, -0.075128500000000,  0.000000000000000 ]  - [  0.023897100000000,  3.479155840000000,  0.000000000000000 ]  - 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