# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/71ac101c-f1fa-43c0-8af2-c8e034f82fe1/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 SrTaNO2 / C2/m (12) / materials id 754625](https://mdr.nims.go.jp/datasets/a5dc8e13-cdfb-4a02-bcec-e42d9be9333a)

## 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: "C2/m"  number: 12  Hall_symbol: "-C 2y"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:  - [     5.700575830000000,    -4.004701895000000,    -0.006346120000000 ] # a  - [     5.700575830000000,     4.004701895000000,    -0.006346120000000 ] # b  - [    -0.010984040000000,     0.000000000000000,     5.740544800000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.743095870000000,  0.256904130000000,  0.000000000000000 ]    mass: 87.620000  - symbol: Sr # 2    coordinates: [  0.256904130000000,  0.743095870000000,  0.000000000000000 ]    mass: 87.620000  - symbol: Sr # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000  - symbol: Sr # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000  - symbol: Ta # 5    coordinates: [  0.247187760000000,  0.247187760000000,  0.021333560000000 ]    mass: 180.947880  - symbol: Ta # 6    coordinates: [  0.752812240000000,  0.752812240000000,  0.978666440000000 ]    mass: 180.947880  - symbol: Ta # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880  - symbol: Ta # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880  - symbol: N  # 9    coordinates: [  0.372270090000000,  0.372270090000000,  0.251366690000000 ]    mass: 14.006700  - symbol: N  # 10    coordinates: [  0.111717780000000,  0.111717780000000,  0.222819070000000 ]    mass: 14.006700  - symbol: N  # 11    coordinates: [  0.888282220000000,  0.888282220000000,  0.777180930000000 ]    mass: 14.006700  - symbol: N  # 12    coordinates: [  0.627729910000000,  0.627729910000000,  0.748633310000000 ]    mass: 14.006700  - symbol: O  # 13    coordinates: [  0.861304630000000,  0.861304630000000,  0.285343180000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.622243140000000,  0.622243140000000,  0.251774300000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.377756860000000,  0.377756860000000,  0.748225700000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.138695370000000,  0.138695370000000,  0.714656820000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.249688710000000,  0.750311290000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.750311290000000,  0.249688710000000,  0.500000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.087710624322794,    -0.124853238295781,     0.000167826755047 ] # a*  - [     0.087710624322794,     0.124853238295781,     0.000167826755047 ] # b*  - [     0.000193926592900,     0.000000000000000,     0.174199865158696 ] # c*unit_cell:  lattice:  - [    11.401151660000000,     0.000000000000000,    -0.012692240000000 ] # a  - [     0.000000000000000,     8.009403790000000,     0.000000000000000 ] # b  - [    -0.010984040000000,     0.000000000000000,     5.740544800000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.500000000000000,  0.756904130000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.500000000000000,  0.243095870000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 4    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 4  - symbol: Sr # 5    coordinates: [  0.000000000000000,  0.256904130000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 6    coordinates: [  0.000000000000000,  0.743095870000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 7    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 4  - symbol: Ta # 9    coordinates: [  0.247187760000000,  0.000000000000000,  0.021333560000000 ]    mass: 180.947880    reduced_to: 9  - symbol: Ta # 10    coordinates: [  0.752812240000000,  0.000000000000000,  0.978666440000000 ]    mass: 180.947880    reduced_to: 10  - symbol: Ta # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 11  - symbol: Ta # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 12  - symbol: Ta # 13    coordinates: [  0.747187760000000,  0.500000000000000,  0.021333560000000 ]    mass: 180.947880    reduced_to: 9  - symbol: Ta # 14    coordinates: [  0.252812240000000,  0.500000000000000,  0.978666440000000 ]    mass: 180.947880    reduced_to: 10  - symbol: Ta # 15    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 11  - symbol: Ta # 16    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 12  - symbol: N  # 17    coordinates: [  0.372270090000000,  0.000000000000000,  0.251366690000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 18    coordinates: [  0.111717780000000,  0.000000000000000,  0.222819070000000 ]    mass: 14.006700    reduced_to: 18  - symbol: N  # 19    coordinates: [  0.888282220000000,  0.000000000000000,  0.777180930000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 20    coordinates: [  0.627729910000000,  0.000000000000000,  0.748633310000000 ]    mass: 14.006700    reduced_to: 20  - symbol: N  # 21    coordinates: [  0.872270090000000,  0.500000000000000,  0.251366690000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 22    coordinates: [  0.611717780000000,  0.500000000000000,  0.222819070000000 ]    mass: 14.006700    reduced_to: 18  - symbol: N  # 23    coordinates: [  0.388282220000000,  0.500000000000000,  0.777180930000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 24    coordinates: [  0.127729910000000,  0.500000000000000,  0.748633310000000 ]    mass: 14.006700    reduced_to: 20  - symbol: O  # 25    coordinates: [  0.861304630000000,  0.000000000000000,  0.285343180000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.622243140000000,  0.000000000000000,  0.251774300000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.377756860000000,  0.000000000000000,  0.748225700000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.138695370000000,  0.000000000000000,  0.714656820000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.500000000000000,  0.250311290000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.500000000000000,  0.749688710000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.361304630000000,  0.500000000000000,  0.285343180000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 34    coordinates: [  0.122243140000000,  0.500000000000000,  0.251774300000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 35    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 36    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 37    coordinates: [  0.877756860000000,  0.500000000000000,  0.748225700000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 38    coordinates: [  0.638695370000000,  0.500000000000000,  0.714656820000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 39    coordinates: [  0.000000000000000,  0.750311290000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.249688710000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 32supercell:  lattice:  - [    11.401151660000000,     0.000000000000000,    -0.012692240000000 ] # a  - [     0.000000000000000,     8.009403790000000,     0.000000000000000 ] # b  - [    -0.021968080000000,     0.000000000000000,    11.481089600000001 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.500000000000000,  0.756904130000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.500000000000000,  0.756904130000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 3    coordinates: [  0.500000000000000,  0.243095870000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 4    coordinates: [  0.500000000000000,  0.243095870000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 5    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 6    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 7    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 8    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 9    coordinates: [  0.000000000000000,  0.256904130000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 10    coordinates: [  0.000000000000000,  0.256904130000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 11    coordinates: [  0.000000000000000,  0.743095870000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 12    coordinates: [  0.000000000000000,  0.743095870000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 13    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 14    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 15    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 16    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Ta # 17    coordinates: [  0.247187760000000,  0.000000000000000,  0.010666780000000 ]    mass: 180.947880    reduced_to: 17  - symbol: Ta # 18    coordinates: [  0.247187760000000,  0.000000000000000,  0.510666780000000 ]    mass: 180.947880    reduced_to: 17  - symbol: Ta # 19    coordinates: [  0.752812240000000,  0.000000000000000,  0.489333220000000 ]    mass: 180.947880    reduced_to: 19  - symbol: Ta # 20    coordinates: [  0.752812240000000,  0.000000000000000,  0.989333220000000 ]    mass: 180.947880    reduced_to: 19  - symbol: Ta # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 21  - symbol: Ta # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 21  - symbol: Ta # 23    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 23  - symbol: Ta # 24    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 23  - symbol: Ta # 25    coordinates: [  0.747187760000000,  0.500000000000000,  0.010666780000000 ]    mass: 180.947880    reduced_to: 17  - symbol: Ta # 26    coordinates: [  0.747187760000000,  0.500000000000000,  0.510666780000000 ]    mass: 180.947880    reduced_to: 17  - symbol: Ta # 27    coordinates: [  0.252812240000000,  0.500000000000000,  0.489333220000000 ]    mass: 180.947880    reduced_to: 19  - symbol: Ta # 28    coordinates: [  0.252812240000000,  0.500000000000000,  0.989333220000000 ]    mass: 180.947880    reduced_to: 19  - symbol: Ta # 29    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 21  - symbol: Ta # 30    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 21  - symbol: Ta # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 23  - symbol: Ta # 32    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 23  - symbol: N  # 33    coordinates: [  0.372270090000000,  0.000000000000000,  0.125683345000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 34    coordinates: [  0.372270090000000,  0.000000000000000,  0.625683345000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 35    coordinates: [  0.111717780000000,  0.000000000000000,  0.111409535000000 ]    mass: 14.006700    reduced_to: 35  - symbol: N  # 36    coordinates: [  0.111717780000000,  0.000000000000000,  0.611409535000000 ]    mass: 14.006700    reduced_to: 35  - symbol: N  # 37    coordinates: [  0.888282220000000,  0.000000000000000,  0.388590465000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 38    coordinates: [  0.888282220000000,  0.000000000000000,  0.888590465000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 39    coordinates: [  0.627729910000000,  0.000000000000000,  0.374316655000000 ]    mass: 14.006700    reduced_to: 39  - symbol: N  # 40    coordinates: [  0.627729910000000,  0.000000000000000,  0.874316655000000 ]    mass: 14.006700    reduced_to: 39  - symbol: N  # 41    coordinates: [  0.872270090000000,  0.500000000000000,  0.125683345000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 42    coordinates: [  0.872270090000000,  0.500000000000000,  0.625683345000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 43    coordinates: [  0.611717780000000,  0.500000000000000,  0.111409535000000 ]    mass: 14.006700    reduced_to: 35  - symbol: N  # 44    coordinates: [  0.611717780000000,  0.500000000000000,  0.611409535000000 ]    mass: 14.006700    reduced_to: 35  - symbol: N  # 45    coordinates: [  0.388282220000000,  0.500000000000000,  0.388590465000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 46    coordinates: [  0.388282220000000,  0.500000000000000,  0.888590465000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 47    coordinates: [  0.127729910000000,  0.500000000000000,  0.374316655000000 ]    mass: 14.006700    reduced_to: 39  - symbol: N  # 48    coordinates: [  0.127729910000000,  0.500000000000000,  0.874316655000000 ]    mass: 14.006700    reduced_to: 39  - symbol: O  # 49    coordinates: [  0.861304630000000,  0.000000000000000,  0.142671590000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.861304630000000,  0.000000000000000,  0.642671590000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.622243140000000,  0.000000000000000,  0.125887150000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.622243140000000,  0.000000000000000,  0.625887150000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.377756860000000,  0.000000000000000,  0.374112850000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.377756860000000,  0.000000000000000,  0.874112850000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.138695370000000,  0.000000000000000,  0.357328410000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.138695370000000,  0.000000000000000,  0.857328410000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 61    coordinates: [  0.500000000000000,  0.250311290000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.500000000000000,  0.250311290000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.500000000000000,  0.749688710000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.500000000000000,  0.749688710000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 65    coordinates: [  0.361304630000000,  0.500000000000000,  0.142671590000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 66    coordinates: [  0.361304630000000,  0.500000000000000,  0.642671590000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 67    coordinates: [  0.122243140000000,  0.500000000000000,  0.125887150000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 68    coordinates: [  0.122243140000000,  0.500000000000000,  0.625887150000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 69    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 70    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 71    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 72    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 73    coordinates: [  0.877756860000000,  0.500000000000000,  0.374112850000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 74    coordinates: [  0.877756860000000,  0.500000000000000,  0.874112850000000 ]    mass: 15.999400    reduced_to: 57  - 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