# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2406b068-9aef-4873-a1cc-2d2dc9e4e4fb/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 (5) / materials id 849636](https://mdr.nims.go.jp/datasets/b763546d-0dd1-4311-a55a-a6adf2413779)

## 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"  number: 5  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:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     3.960794315000000,    -4.085478715000000,    -0.002392355000000 ] # a  - [     3.960794315000000,     4.085478715000000,    -0.002392355000000 ] # b  - [     0.005089760000000,     0.000000000000000,     8.006896630000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.003509500000000,  0.996490500000000,  0.000000000000000 ]    mass: 87.620000  - symbol: Sr # 2    coordinates: [  0.493138250000000,  0.506861750000000,  0.000000000000000 ]    mass: 87.620000  - symbol: Sr # 3    coordinates: [  0.491293550000000,  0.508706450000000,  0.500000000000000 ]    mass: 87.620000  - symbol: Sr # 4    coordinates: [  0.003802730000000,  0.996197270000000,  0.500000000000000 ]    mass: 87.620000  - symbol: Ta # 5    coordinates: [  0.506809580000000,  0.000244620000000,  0.258588770000000 ]    mass: 180.947880  - symbol: Ta # 6    coordinates: [  0.488746040000000,  0.016076920000000,  0.748449510000000 ]    mass: 180.947880  - symbol: Ta # 7    coordinates: [  0.999755380000000,  0.493190420000000,  0.741411230000000 ]    mass: 180.947880  - symbol: Ta # 8    coordinates: [  0.983923080000000,  0.511253960000000,  0.251550480000000 ]    mass: 180.947880  - symbol: N  # 9    coordinates: [  0.251254970000000,  0.249878350000000,  0.756156290000000 ]    mass: 14.006700  - symbol: N  # 10    coordinates: [  0.541886820000000,  0.035314920000000,  0.500160990000000 ]    mass: 14.006700  - symbol: N  # 11    coordinates: [  0.964685080000000,  0.458113180000000,  0.499839010000000 ]    mass: 14.006700  - symbol: N  # 12    coordinates: [  0.750121650000000,  0.748745030000000,  0.243843720000000 ]    mass: 14.006700  - symbol: O  # 13    coordinates: [  0.253723430000000,  0.246795230000000,  0.238607930000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.049213490000000,  0.541143130000000,  0.000711880000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.752147340000000,  0.248138960000000,  0.800086700000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.251068610000000,  0.749000110000000,  0.285013160000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.751861030000000,  0.247852670000000,  0.199913300000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.250999890000000,  0.748931390000000,  0.714986840000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.458856870000000,  0.950786510000000,  0.999288120000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.753204760000000,  0.746276560000000,  0.761392080000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.126237256534818,    -0.122384678731584,    -0.000080245489421 ] # a*  - [     0.126237256534818,     0.122384678731584,    -0.000080245489421 ] # b*  - [     0.000075436051148,     0.000000000000000,     0.124892285021120 ] # c*unit_cell:  lattice:  - [     7.921588630000000,     0.000000000000000,    -0.004784710000000 ] # a  - [     0.000000000000000,     8.170957430000000,     0.000000000000000 ] # b  - [     0.005089760000000,     0.000000000000000,     8.006896630000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.000000000000000,  0.996490500000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.000000000000000,  0.506861750000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 3    coordinates: [  0.000000000000000,  0.508706450000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 4    coordinates: [  0.000000000000000,  0.996197270000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 4  - symbol: Sr # 5    coordinates: [  0.500000000000000,  0.496490500000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 6    coordinates: [  0.500000000000000,  0.006861750000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 7    coordinates: [  0.500000000000000,  0.008706450000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 8    coordinates: [  0.500000000000000,  0.496197270000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 4  - symbol: Ta # 9    coordinates: [  0.253527100000000,  0.746717520000000,  0.258588770000000 ]    mass: 180.947880    reduced_to: 9  - symbol: Ta # 10    coordinates: [  0.752411480000000,  0.263665440000000,  0.748449510000000 ]    mass: 180.947880    reduced_to: 10  - symbol: Ta # 11    coordinates: [  0.746472900000000,  0.746717520000000,  0.741411230000000 ]    mass: 180.947880    reduced_to: 11  - symbol: Ta # 12    coordinates: [  0.247588520000000,  0.263665440000000,  0.251550480000000 ]    mass: 180.947880    reduced_to: 12  - symbol: Ta # 13    coordinates: [  0.753527100000000,  0.246717520000000,  0.258588770000000 ]    mass: 180.947880    reduced_to: 9  - symbol: Ta # 14    coordinates: [  0.252411480000000,  0.763665440000000,  0.748449510000000 ]    mass: 180.947880    reduced_to: 10  - symbol: Ta # 15    coordinates: [  0.246472900000000,  0.246717520000000,  0.741411230000000 ]    mass: 180.947880    reduced_to: 11  - symbol: Ta # 16    coordinates: [  0.747588520000000,  0.763665440000000,  0.251550480000000 ]    mass: 180.947880    reduced_to: 12  - symbol: N  # 17    coordinates: [  0.750566660000000,  0.499311690000000,  0.756156290000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 18    coordinates: [  0.788600870000000,  0.246714050000000,  0.500160990000000 ]    mass: 14.006700    reduced_to: 18  - symbol: N  # 19    coordinates: [  0.211399130000000,  0.246714050000000,  0.499839010000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 20    coordinates: [  0.249433340000000,  0.499311690000000,  0.243843720000000 ]    mass: 14.006700    reduced_to: 20  - symbol: N  # 21    coordinates: [  0.250566660000000,  0.999311690000000,  0.756156290000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 22    coordinates: [  0.288600870000000,  0.746714050000000,  0.500160990000000 ]    mass: 14.006700    reduced_to: 18  - symbol: N  # 23    coordinates: [  0.711399130000000,  0.746714050000000,  0.499839010000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 24    coordinates: [  0.749433340000000,  0.999311690000000,  0.243843720000000 ]    mass: 14.006700    reduced_to: 20  - symbol: O  # 25    coordinates: [  0.750259330000000,  0.496535900000000,  0.238607930000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.795178310000000,  0.745964820000000,  0.000711880000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.000143150000000,  0.247995810000000,  0.800086700000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.000034360000000,  0.748965750000000,  0.285013160000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.999856850000000,  0.247995820000000,  0.199913300000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.999965640000000,  0.748965750000000,  0.714986840000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.204821690000000,  0.745964820000000,  0.999288120000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.249740660000000,  0.496535900000000,  0.761392080000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.250259330000000,  0.996535900000000,  0.238607930000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 34    coordinates: [  0.295178310000000,  0.245964820000000,  0.000711880000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 35    coordinates: [  0.500143150000000,  0.747995810000000,  0.800086700000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 36    coordinates: [  0.500034360000000,  0.248965750000000,  0.285013160000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 37    coordinates: [  0.499856850000000,  0.747995820000000,  0.199913300000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 38    coordinates: [  0.499965640000000,  0.248965750000000,  0.714986840000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 39    coordinates: [  0.704821690000000,  0.245964820000000,  0.999288120000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 40    coordinates: [  0.749740660000000,  0.996535900000000,  0.761392080000000 ]    mass: 15.999400    reduced_to: 32supercell:  lattice:  - [    15.843177259999999,     0.000000000000000,    -0.009569420000000 ] # a  - [     0.000000000000000,     8.170957430000000,     0.000000000000000 ] # b  - [     0.005089760000000,     0.000000000000000,     8.006896630000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.000000000000000,  0.996490500000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.500000000000000,  0.996490500000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 3    coordinates: [  0.000000000000000,  0.506861750000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 4    coordinates: [  0.500000000000000,  0.506861750000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 5    coordinates: [  0.000000000000000,  0.508706450000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 6    coordinates: [  0.500000000000000,  0.508706450000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 7    coordinates: [  0.000000000000000,  0.996197270000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 8    coordinates: [  0.500000000000000,  0.996197270000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 9    coordinates: [  0.250000000000000,  0.496490500000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 10    coordinates: [  0.750000000000000,  0.496490500000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 11    coordinates: [  0.250000000000000,  0.006861750000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 12    coordinates: [  0.750000000000000,  0.006861750000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 13    coordinates: [  0.250000000000000,  0.008706450000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 14    coordinates: [  0.750000000000000,  0.008706450000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 15    coordinates: [  0.250000000000000,  0.496197270000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 16    coordinates: [  0.750000000000000,  0.496197270000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Ta # 17    coordinates: [  0.126763550000000,  0.746717520000000,  0.258588770000000 ]    mass: 180.947880    reduced_to: 17  - symbol: Ta # 18    coordinates: [  0.626763550000000,  0.746717520000000,  0.258588770000000 ]    mass: 180.947880    reduced_to: 17  - symbol: Ta # 19    coordinates: [  0.376205740000000,  0.263665440000000,  0.748449510000000 ]    mass: 180.947880    reduced_to: 19  - symbol: Ta # 20    coordinates: [  0.876205740000000,  0.263665440000000,  0.748449510000000 ]    mass: 180.947880    reduced_to: 19  - symbol: Ta # 21    coordinates: [  0.373236450000000,  0.746717520000000,  0.741411230000000 ]    mass: 180.947880    reduced_to: 21  - symbol: Ta # 22    coordinates: [  0.873236450000000,  0.746717520000000,  0.741411230000000 ]    mass: 180.947880    reduced_to: 21  - symbol: Ta # 23    coordinates: [  0.123794260000000,  0.263665440000000,  0.251550480000000 ]    mass: 180.947880    reduced_to: 23  - symbol: Ta # 24    coordinates: [  0.623794260000000,  0.263665440000000,  0.251550480000000 ]    mass: 180.947880    reduced_to: 23  - symbol: Ta # 25    coordinates: [  0.376763550000000,  0.246717520000000,  0.258588770000000 ]    mass: 180.947880    reduced_to: 17  - symbol: Ta # 26    coordinates: [  0.876763550000000,  0.246717520000000,  0.258588770000000 ]    mass: 180.947880    reduced_to: 17  - symbol: Ta # 27    coordinates: [  0.126205740000000,  0.763665440000000,  0.748449510000000 ]    mass: 180.947880    reduced_to: 19  - symbol: Ta # 28    coordinates: [  0.626205740000000,  0.763665440000000,  0.748449510000000 ]    mass: 180.947880    reduced_to: 19  - symbol: Ta # 29    coordinates: [  0.123236450000000,  0.246717520000000,  0.741411230000000 ]    mass: 180.947880    reduced_to: 21  - symbol: Ta # 30    coordinates: [  0.623236450000000,  0.246717520000000,  0.741411230000000 ]    mass: 180.947880    reduced_to: 21  - symbol: Ta # 31    coordinates: [  0.373794260000000,  0.763665440000000,  0.251550480000000 ]    mass: 180.947880    reduced_to: 23  - symbol: Ta # 32    coordinates: [  0.873794260000000,  0.763665440000000,  0.251550480000000 ]    mass: 180.947880    reduced_to: 23  - symbol: N  # 33    coordinates: [  0.375283330000000,  0.499311690000000,  0.756156290000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 34    coordinates: [  0.875283330000000,  0.499311690000000,  0.756156290000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 35    coordinates: [  0.394300435000000,  0.246714050000000,  0.500160990000000 ]    mass: 14.006700    reduced_to: 35  - symbol: N  # 36    coordinates: [  0.894300435000000,  0.246714050000000,  0.500160990000000 ]    mass: 14.006700    reduced_to: 35  - symbol: N  # 37    coordinates: [  0.105699565000000,  0.246714050000000,  0.499839010000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 38    coordinates: [  0.605699565000000,  0.246714050000000,  0.499839010000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 39    coordinates: [  0.124716670000000,  0.499311690000000,  0.243843720000000 ]    mass: 14.006700    reduced_to: 39  - symbol: N  # 40    coordinates: [  0.624716670000000,  0.499311690000000,  0.243843720000000 ]    mass: 14.006700    reduced_to: 39  - symbol: N  # 41    coordinates: [  0.125283330000000,  0.999311690000000,  0.756156290000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 42    coordinates: [  0.625283330000000,  0.999311690000000,  0.756156290000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 43    coordinates: [  0.144300435000000,  0.746714050000000,  0.500160990000000 ]    mass: 14.006700    reduced_to: 35  - symbol: N  # 44    coordinates: [  0.644300435000000,  0.746714050000000,  0.500160990000000 ]    mass: 14.006700    reduced_to: 35  - symbol: N  # 45    coordinates: [  0.355699565000000,  0.746714050000000,  0.499839010000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 46    coordinates: [  0.855699565000000,  0.746714050000000,  0.499839010000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 47    coordinates: [  0.374716670000000,  0.999311690000000,  0.243843720000000 ]    mass: 14.006700    reduced_to: 39  - symbol: N  # 48    coordinates: [  0.874716670000000,  0.999311690000000,  0.243843720000000 ]    mass: 14.006700    reduced_to: 39  - symbol: O  # 49    coordinates: [  0.375129665000000,  0.496535900000000,  0.238607930000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.875129665000000,  0.496535900000000,  0.238607930000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.397589155000000,  0.745964820000000,  0.000711880000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.897589155000000,  0.745964820000000,  0.000711880000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.000071575000000,  0.247995810000000,  0.800086700000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.500071575000000,  0.247995810000000,  0.800086700000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.000017180000000,  0.748965750000000,  0.285013160000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.500017180000000,  0.748965750000000,  0.285013160000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.499928425000000,  0.247995820000000,  0.199913300000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.999928425000000,  0.247995820000000,  0.199913300000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.499982820000000,  0.748965750000000,  0.714986840000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.999982820000000,  0.748965750000000,  0.714986840000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 61    coordinates: [  0.102410845000000,  0.745964820000000,  0.999288120000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.602410845000000,  0.745964820000000,  0.999288120000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.124870330000000,  0.496535900000000,  0.761392080000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.624870330000000,  0.496535900000000,  0.761392080000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 65    coordinates: [  0.125129665000000,  0.996535900000000,  0.238607930000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 66    coordinates: [  0.625129665000000,  0.996535900000000,  0.238607930000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 67    coordinates: [  0.147589155000000,  0.245964820000000,  0.000711880000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 68    coordinates: [  0.647589155000000,  0.245964820000000,  0.000711880000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 69    coordinates: [  0.250071575000000,  0.747995810000000,  0.800086700000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 70    coordinates: [  0.750071575000000,  0.747995810000000,  0.800086700000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 71    coordinates: [  0.250017180000000,  0.248965750000000,  0.285013160000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 72    coordinates: [  0.750017180000000,  0.248965750000000,  0.285013160000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 73    coordinates: [  0.249928425000000,  0.747995820000000,  0.199913300000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 74    coordinates: [  0.749928425000000,  0.747995820000000,  0.199913300000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 75    coordinates: [  0.249982820000000,  0.248965750000000,  0.714986840000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 76    coordinates: [  0.749982820000000,  0.248965750000000,  0.714986840000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 77    coordinates: [  0.352410845000000,  0.245964820000000,  0.999288120000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 78    coordinates: [  0.852410845000000,  0.245964820000000,  0.999288120000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 79    coordinates: [  0.374870330000000,  0.996535900000000,  0.761392080000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 80    coordinates: [  0.874870330000000,  0.996535900000000,  0.761392080000000 ]    mass: 15.999400    reduced_to: 63displacements:- atom:    1  displacement:    [   0.0099999981758668,  0.0000000000000000, -0.0000060400878545 ]  forces:  - [  -0.0569291000000000,  0.0013244500000000,  0.0075728200000000 ]  - 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