# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/03edf7ef-8255-4c75-9089-a6abce637116/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 TiPN3 / C2/c (15) / materials id 989624](https://mdr.nims.go.jp/datasets/ce76379d-b7fb-4607-8d75-e7c984bd2213)

## 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/c"  number: 15  Hall_symbol: "-C 2yc"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:  - [     4.670295215000000,    -4.311999815000000,     0.006350680000000 ] # a  - [     4.670295215000000,     4.311999815000000,     0.006350680000000 ] # b  - [    -0.991942200000000,     0.000000000000000,     4.853954450000000 ] # c  points:  - symbol: Ti # 1    coordinates: [  0.717677250000000,  0.282322750000000,  0.750000000000000 ]    mass: 47.867000  - symbol: Ti # 2    coordinates: [  0.897469400000000,  0.102530600000000,  0.250000000000000 ]    mass: 47.867000  - symbol: Ti # 3    coordinates: [  0.282322750000000,  0.717677250000000,  0.250000000000000 ]    mass: 47.867000  - symbol: Ti # 4    coordinates: [  0.102530600000000,  0.897469400000000,  0.750000000000000 ]    mass: 47.867000  - symbol: P  # 5    coordinates: [  0.612927760000000,  0.786775460000000,  0.794614810000000 ]    mass: 30.973762  - symbol: P  # 6    coordinates: [  0.786775460000000,  0.612927760000000,  0.294614810000000 ]    mass: 30.973762  - symbol: P  # 7    coordinates: [  0.387072240000000,  0.213224540000000,  0.205385190000000 ]    mass: 30.973762  - symbol: P  # 8    coordinates: [  0.213224540000000,  0.387072240000000,  0.705385190000000 ]    mass: 30.973762  - symbol: N  # 9    coordinates: [  0.578779710000000,  0.710608570000000,  0.093566760000000 ]    mass: 14.006700  - symbol: N  # 10    coordinates: [  0.785483500000000,  0.974488980000000,  0.861790500000000 ]    mass: 14.006700  - symbol: N  # 11    coordinates: [  0.214516500000000,  0.025511020000000,  0.138209500000000 ]    mass: 14.006700  - symbol: N  # 12    coordinates: [  0.710608570000000,  0.578779710000000,  0.593566760000000 ]    mass: 14.006700  - symbol: N  # 13    coordinates: [  0.854790080000000,  0.384714040000000,  0.130285770000000 ]    mass: 14.006700  - symbol: N  # 14    coordinates: [  0.145209920000000,  0.615285960000000,  0.869714230000000 ]    mass: 14.006700  - symbol: N  # 15    coordinates: [  0.615285960000000,  0.145209920000000,  0.369714230000000 ]    mass: 14.006700  - symbol: N  # 16    coordinates: [  0.421220290000000,  0.289391430000000,  0.906433240000000 ]    mass: 14.006700  - symbol: N  # 17    coordinates: [  0.025511020000000,  0.214516500000000,  0.638209500000000 ]    mass: 14.006700  - symbol: N  # 18    coordinates: [  0.384714040000000,  0.854790080000000,  0.630285770000000 ]    mass: 14.006700  - symbol: N  # 19    coordinates: [  0.974488980000000,  0.785483500000000,  0.361790500000000 ]    mass: 14.006700  - symbol: N  # 20    coordinates: [  0.289391430000000,  0.421220290000000,  0.406433240000000 ]    mass: 14.006700  reciprocal_lattice: # without 2pi  - [     0.107029871265189,    -0.115955478073229,     0.021872361403908 ] # a*  - [     0.107029871265189,     0.115955478073229,     0.021872361403908 ] # b*  - [    -0.000280065447605,     0.000000000000000,     0.205960356975282 ] # c*unit_cell:  lattice:  - [     9.340590430000001,     0.000000000000000,     0.012701360000000 ] # a  - [     0.000000000000000,     8.623999630000000,     0.000000000000000 ] # b  - [    -0.991942200000000,     0.000000000000000,     4.853954450000000 ] # c  points:  - symbol: Ti # 1    coordinates: [  0.000000000000000,  0.282322750000000,  0.750000000000000 ]    mass: 47.867000    reduced_to: 1  - symbol: Ti # 2    coordinates: [  0.000000000000000,  0.102530600000000,  0.250000000000000 ]    mass: 47.867000    reduced_to: 2  - symbol: Ti # 3    coordinates: [  0.000000000000000,  0.717677250000000,  0.250000000000000 ]    mass: 47.867000    reduced_to: 3  - symbol: Ti # 4    coordinates: [  0.000000000000000,  0.897469400000000,  0.750000000000000 ]    mass: 47.867000    reduced_to: 4  - symbol: Ti # 5    coordinates: [  0.500000000000000,  0.782322750000000,  0.750000000000000 ]    mass: 47.867000    reduced_to: 1  - symbol: Ti # 6    coordinates: [  0.500000000000000,  0.602530600000000,  0.250000000000000 ]    mass: 47.867000    reduced_to: 2  - symbol: Ti # 7    coordinates: [  0.500000000000000,  0.217677250000000,  0.250000000000000 ]    mass: 47.867000    reduced_to: 3  - symbol: Ti # 8    coordinates: [  0.500000000000000,  0.397469400000000,  0.750000000000000 ]    mass: 47.867000    reduced_to: 4  - symbol: P  # 9    coordinates: [  0.199851610000000,  0.586923850000000,  0.794614810000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.199851610000000,  0.413076150000000,  0.294614810000000 ]    mass: 30.973762    reduced_to: 10  - symbol: P  # 11    coordinates: [  0.800148390000000,  0.413076150000000,  0.205385190000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.800148390000000,  0.586923850000000,  0.705385190000000 ]    mass: 30.973762    reduced_to: 12  - symbol: P  # 13    coordinates: [  0.699851610000000,  0.086923850000000,  0.794614810000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 14    coordinates: [  0.699851610000000,  0.913076150000000,  0.294614810000000 ]    mass: 30.973762    reduced_to: 10  - symbol: P  # 15    coordinates: [  0.300148390000000,  0.913076150000000,  0.205385190000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 16    coordinates: [  0.300148390000000,  0.086923850000000,  0.705385190000000 ]    mass: 30.973762    reduced_to: 12  - symbol: N  # 17    coordinates: [  0.144694140000000,  0.565914430000000,  0.093566760000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 18    coordinates: [  0.379986240000000,  0.594502740000000,  0.861790500000000 ]    mass: 14.006700    reduced_to: 18  - symbol: N  # 19    coordinates: [  0.620013760000000,  0.405497260000000,  0.138209500000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 20    coordinates: [  0.144694140000000,  0.434085570000000,  0.593566760000000 ]    mass: 14.006700    reduced_to: 20  - symbol: N  # 21    coordinates: [  0.119752060000000,  0.264961980000000,  0.130285770000000 ]    mass: 14.006700    reduced_to: 21  - symbol: N  # 22    coordinates: [  0.880247940000000,  0.735038020000000,  0.869714230000000 ]    mass: 14.006700    reduced_to: 22  - symbol: N  # 23    coordinates: [  0.880247940000000,  0.264961980000000,  0.369714230000000 ]    mass: 14.006700    reduced_to: 23  - symbol: N  # 24    coordinates: [  0.855305860000000,  0.434085570000000,  0.906433240000000 ]    mass: 14.006700    reduced_to: 24  - symbol: N  # 25    coordinates: [  0.620013760000000,  0.594502740000000,  0.638209500000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 26    coordinates: [  0.119752060000000,  0.735038020000000,  0.630285770000000 ]    mass: 14.006700    reduced_to: 26  - symbol: N  # 27    coordinates: [  0.379986240000000,  0.405497260000000,  0.361790500000000 ]    mass: 14.006700    reduced_to: 27  - symbol: N  # 28    coordinates: [  0.855305860000000,  0.565914430000000,  0.406433240000000 ]    mass: 14.006700    reduced_to: 28  - symbol: N  # 29    coordinates: [  0.644694140000000,  0.065914430000000,  0.093566760000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 30    coordinates: [  0.879986240000000,  0.094502740000000,  0.861790500000000 ]    mass: 14.006700    reduced_to: 18  - symbol: N  # 31    coordinates: [  0.120013760000000,  0.905497260000000,  0.138209500000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 32    coordinates: [  0.644694140000000,  0.934085570000000,  0.593566760000000 ]    mass: 14.006700    reduced_to: 20  - symbol: N  # 33    coordinates: [  0.619752060000000,  0.764961980000000,  0.130285770000000 ]    mass: 14.006700    reduced_to: 21  - symbol: N  # 34    coordinates: [  0.380247940000000,  0.235038020000000,  0.869714230000000 ]    mass: 14.006700    reduced_to: 22  - symbol: N  # 35    coordinates: [  0.380247940000000,  0.764961980000000,  0.369714230000000 ]    mass: 14.006700    reduced_to: 23  - symbol: N  # 36    coordinates: [  0.355305860000000,  0.934085570000000,  0.906433240000000 ]    mass: 14.006700    reduced_to: 24  - symbol: N  # 37    coordinates: [  0.120013760000000,  0.094502740000000,  0.638209500000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 38    coordinates: [  0.619752060000000,  0.235038020000000,  0.630285770000000 ]    mass: 14.006700    reduced_to: 26  - symbol: N  # 39    coordinates: [  0.879986240000000,  0.905497260000000,  0.361790500000000 ]    mass: 14.006700    reduced_to: 27  - symbol: N  # 40    coordinates: [  0.355305860000000,  0.065914430000000,  0.406433240000000 ]    mass: 14.006700    reduced_to: 28supercell:  lattice:  - [     9.340590430000001,     0.000000000000000,     0.012701360000000 ] # a  - [     0.000000000000000,     8.623999630000000,     0.000000000000000 ] # b  - [    -1.983884400000000,     0.000000000000000,     9.707908900000000 ] # c  points:  - symbol: Ti # 1    coordinates: [  0.000000000000000,  0.282322750000000,  0.375000000000000 ]    mass: 47.867000    reduced_to: 1  - symbol: Ti # 2    coordinates: [  0.000000000000000,  0.282322750000000,  0.875000000000000 ]    mass: 47.867000    reduced_to: 1  - symbol: Ti # 3    coordinates: [  0.000000000000000,  0.102530600000000,  0.125000000000000 ]    mass: 47.867000    reduced_to: 3  - symbol: Ti # 4    coordinates: [  0.000000000000000,  0.102530600000000,  0.625000000000000 ]    mass: 47.867000    reduced_to: 3  - symbol: Ti # 5    coordinates: [  0.000000000000000,  0.717677250000000,  0.125000000000000 ]    mass: 47.867000    reduced_to: 5  - symbol: Ti # 6    coordinates: [  0.000000000000000,  0.717677250000000,  0.625000000000000 ]    mass: 47.867000    reduced_to: 5  - symbol: Ti # 7    coordinates: [  0.000000000000000,  0.897469400000000,  0.375000000000000 ]    mass: 47.867000    reduced_to: 7  - symbol: Ti # 8    coordinates: [  0.000000000000000,  0.897469400000000,  0.875000000000000 ]    mass: 47.867000    reduced_to: 7  - symbol: Ti # 9    coordinates: [  0.500000000000000,  0.782322750000000,  0.375000000000000 ]    mass: 47.867000    reduced_to: 1  - symbol: Ti # 10    coordinates: [  0.500000000000000,  0.782322750000000,  0.875000000000000 ]    mass: 47.867000    reduced_to: 1  - symbol: Ti # 11    coordinates: [  0.500000000000000,  0.602530600000000,  0.125000000000000 ]    mass: 47.867000    reduced_to: 3  - symbol: Ti # 12    coordinates: [  0.500000000000000,  0.602530600000000,  0.625000000000000 ]    mass: 47.867000    reduced_to: 3  - symbol: Ti # 13    coordinates: [  0.500000000000000,  0.217677250000000,  0.125000000000000 ]    mass: 47.867000    reduced_to: 5  - symbol: Ti # 14    coordinates: [  0.500000000000000,  0.217677250000000,  0.625000000000000 ]    mass: 47.867000    reduced_to: 5  - symbol: Ti # 15    coordinates: [  0.500000000000000,  0.397469400000000,  0.375000000000000 ]    mass: 47.867000    reduced_to: 7  - symbol: Ti # 16    coordinates: [  0.500000000000000,  0.397469400000000,  0.875000000000000 ]    mass: 47.867000    reduced_to: 7  - symbol: P  # 17    coordinates: [  0.199851610000000,  0.586923850000000,  0.397307405000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.199851610000000,  0.586923850000000,  0.897307405000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 19    coordinates: [  0.199851610000000,  0.413076150000000,  0.147307405000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 20    coordinates: [  0.199851610000000,  0.413076150000000,  0.647307405000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 21    coordinates: [  0.800148390000000,  0.413076150000000,  0.102692595000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.800148390000000,  0.413076150000000,  0.602692595000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 23    coordinates: [  0.800148390000000,  0.586923850000000,  0.352692595000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 24    coordinates: [  0.800148390000000,  0.586923850000000,  0.852692595000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 25    coordinates: [  0.699851610000000,  0.086923850000000,  0.397307405000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 26    coordinates: [  0.699851610000000,  0.086923850000000,  0.897307405000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 27    coordinates: [  0.699851610000000,  0.913076150000000,  0.147307405000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 28    coordinates: [  0.699851610000000,  0.913076150000000,  0.647307405000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 29    coordinates: [  0.300148390000000,  0.913076150000000,  0.102692595000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 30    coordinates: [  0.300148390000000,  0.913076150000000,  0.602692595000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 31    coordinates: [  0.300148390000000,  0.086923850000000,  0.352692595000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 32    coordinates: [  0.300148390000000,  0.086923850000000,  0.852692595000000 ]    mass: 30.973762    reduced_to: 23  - symbol: N  # 33    coordinates: [  0.144694140000000,  0.565914430000000,  0.046783380000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 34    coordinates: [  0.144694140000000,  0.565914430000000,  0.546783380000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 35    coordinates: [  0.379986240000000,  0.594502740000000,  0.430895250000000 ]    mass: 14.006700    reduced_to: 35  - symbol: N  # 36    coordinates: [  0.379986240000000,  0.594502740000000,  0.930895250000000 ]    mass: 14.006700    reduced_to: 35  - symbol: N  # 37    coordinates: [  0.620013760000000,  0.405497260000000,  0.069104750000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 38    coordinates: [  0.620013760000000,  0.405497260000000,  0.569104750000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 39    coordinates: [  0.144694140000000,  0.434085570000000,  0.296783380000000 ]    mass: 14.006700    reduced_to: 39  - symbol: N  # 40    coordinates: [  0.144694140000000,  0.434085570000000,  0.796783380000000 ]    mass: 14.006700    reduced_to: 39  - symbol: N  # 41    coordinates: [  0.119752060000000,  0.264961980000000,  0.065142885000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 42    coordinates: [  0.119752060000000,  0.264961980000000,  0.565142885000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 43    coordinates: [  0.880247940000000,  0.735038020000000,  0.434857115000000 ]    mass: 14.006700    reduced_to: 43  - symbol: N  # 44    coordinates: [  0.880247940000000,  0.735038020000000,  0.934857115000000 ]    mass: 14.006700    reduced_to: 43  - symbol: N  # 45    coordinates: [  0.880247940000000,  0.264961980000000,  0.184857115000000 ]    mass: 14.006700    reduced_to: 45  - symbol: N  # 46    coordinates: [  0.880247940000000,  0.264961980000000,  0.684857115000000 ]    mass: 14.006700    reduced_to: 45  - symbol: N  # 47    coordinates: [  0.855305860000000,  0.434085570000000,  0.453216620000000 ]    mass: 14.006700    reduced_to: 47  - symbol: N  # 48    coordinates: [  0.855305860000000,  0.434085570000000,  0.953216620000000 ]    mass: 14.006700    reduced_to: 47  - symbol: N  # 49    coordinates: [  0.620013760000000,  0.594502740000000,  0.319104750000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 50    coordinates: [  0.620013760000000,  0.594502740000000,  0.819104750000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 51    coordinates: [  0.119752060000000,  0.735038020000000,  0.315142885000000 ]    mass: 14.006700    reduced_to: 51  - symbol: N  # 52    coordinates: [  0.119752060000000,  0.735038020000000,  0.815142885000000 ]    mass: 14.006700    reduced_to: 51  - symbol: N  # 53    coordinates: [  0.379986240000000,  0.405497260000000,  0.180895250000000 ]    mass: 14.006700    reduced_to: 53  - symbol: N  # 54    coordinates: [  0.379986240000000,  0.405497260000000,  0.680895250000000 ]    mass: 14.006700    reduced_to: 53  - symbol: N  # 55    coordinates: [  0.855305860000000,  0.565914430000000,  0.203216620000000 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 56    coordinates: [  0.855305860000000,  0.565914430000000,  0.703216620000000 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 57    coordinates: [  0.644694140000000,  0.065914430000000,  0.046783380000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 58    coordinates: [  0.644694140000000,  0.065914430000000,  0.546783380000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 59    coordinates: [  0.879986240000000,  0.094502740000000,  0.430895250000000 ]    mass: 14.006700    reduced_to: 35  - symbol: N  # 60    coordinates: [  0.879986240000000,  0.094502740000000,  0.930895250000000 ]    mass: 14.006700    reduced_to: 35  - symbol: N  # 61    coordinates: [  0.120013760000000,  0.905497260000000,  0.069104750000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 62    coordinates: [  0.120013760000000,  0.905497260000000,  0.569104750000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 63    coordinates: [  0.644694140000000,  0.934085570000000,  0.296783380000000 ]    mass: 14.006700    reduced_to: 39  - symbol: N  # 64    coordinates: [  0.644694140000000,  0.934085570000000,  0.796783380000000 ]    mass: 14.006700    reduced_to: 39  - symbol: N  # 65    coordinates: [  0.619752060000000,  0.764961980000000,  0.065142885000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 66    coordinates: [  0.619752060000000,  0.764961980000000,  0.565142885000000 ]    mass: 14.006700    reduced_to: 41  - 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symbol: N  # 75    coordinates: [  0.619752060000000,  0.235038020000000,  0.315142885000000 ]    mass: 14.006700    reduced_to: 51  - symbol: N  # 76    coordinates: [  0.619752060000000,  0.235038020000000,  0.815142885000000 ]    mass: 14.006700    reduced_to: 51  - symbol: N  # 77    coordinates: [  0.879986240000000,  0.905497260000000,  0.180895250000000 ]    mass: 14.006700    reduced_to: 53  - symbol: N  # 78    coordinates: [  0.879986240000000,  0.905497260000000,  0.680895250000000 ]    mass: 14.006700    reduced_to: 53  - symbol: N  # 79    coordinates: [  0.355305860000000,  0.065914430000000,  0.203216620000000 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 80    coordinates: [  0.355305860000000,  0.065914430000000,  0.703216620000000 ]    mass: 14.006700    reduced_to: 55displacements:- atom:    1  displacement:    [   0.0099999907546960,  0.0000000000000000,  0.0000135980143358 ]  forces:  - [  -0.1053873500000000, -0.0002291600000000, -0.0001440100000000 ]  - 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