# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9e30d0aa-1f13-4758-9ba2-5b2f23ad6f0c/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 Ca2PN3 / Cmce (64) / materials id 8977](https://mdr.nims.go.jp/datasets/8856c997-a448-4b9e-aa44-26c993800e09)

## 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: "Cmce"  number: 64  Hall_symbol: "-C 2bc 2"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:  - [     2.586148735000000,    -5.127191190000000,     0.000000000000000 ] # a  - [     2.586148735000000,     5.127191190000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.182112620000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.460272220000000,  0.039727780000000,  0.750000000000000 ]    mass: 14.006700  - symbol: N  # 2    coordinates: [  0.039727780000000,  0.460272220000000,  0.250000000000000 ]    mass: 14.006700  - symbol: N  # 3    coordinates: [  0.539727780000000,  0.960272220000000,  0.250000000000000 ]    mass: 14.006700  - symbol: N  # 4    coordinates: [  0.960272220000000,  0.539727780000000,  0.750000000000000 ]    mass: 14.006700  - symbol: N  # 5    coordinates: [  0.912413830000000,  0.087586170000000,  0.859887190000000 ]    mass: 14.006700  - symbol: N  # 6    coordinates: [  0.087586170000000,  0.912413830000000,  0.140112810000000 ]    mass: 14.006700  - symbol: N  # 7    coordinates: [  0.587586170000000,  0.412413830000000,  0.359887190000000 ]    mass: 14.006700  - symbol: N  # 8    coordinates: [  0.159722110000000,  0.840277890000000,  0.548601820000000 ]    mass: 14.006700  - symbol: N  # 9    coordinates: [  0.659722110000000,  0.340277890000000,  0.951398180000000 ]    mass: 14.006700  - symbol: N  # 10    coordinates: [  0.340277890000000,  0.659722110000000,  0.048601820000000 ]    mass: 14.006700  - symbol: N  # 11    coordinates: [  0.840277890000000,  0.159722110000000,  0.451398180000000 ]    mass: 14.006700  - symbol: N  # 12    coordinates: [  0.412413830000000,  0.587586170000000,  0.640112810000000 ]    mass: 14.006700  - symbol: P  # 13    coordinates: [  0.255550920000000,  0.744449080000000,  0.664528930000000 ]    mass: 30.973762  - symbol: P  # 14    coordinates: [  0.244449080000000,  0.755550920000000,  0.164528930000000 ]    mass: 30.973762  - symbol: P  # 15    coordinates: [  0.744449080000000,  0.255550920000000,  0.335471070000000 ]    mass: 30.973762  - symbol: P  # 16    coordinates: [  0.755550920000000,  0.244449080000000,  0.835471070000000 ]    mass: 30.973762  - symbol: Ca # 17    coordinates: [  0.862443670000000,  0.137556330000000,  0.074096740000000 ]    mass: 40.078000  - symbol: Ca # 18    coordinates: [  0.362443670000000,  0.637556330000000,  0.425903260000000 ]    mass: 40.078000  - symbol: Ca # 19    coordinates: [  0.637556330000000,  0.362443670000000,  0.574096740000000 ]    mass: 40.078000  - symbol: Ca # 20    coordinates: [  0.137556330000000,  0.862443670000000,  0.925903260000000 ]    mass: 40.078000  - symbol: Ca # 21    coordinates: [  0.948428370000000,  0.051571630000000,  0.642409210000000 ]    mass: 40.078000  - symbol: Ca # 22    coordinates: [  0.051571630000000,  0.948428370000000,  0.357590790000000 ]    mass: 40.078000  - symbol: Ca # 23    coordinates: [  0.551571630000000,  0.448428370000000,  0.142409210000000 ]    mass: 40.078000  - symbol: Ca # 24    coordinates: [  0.448428370000000,  0.551571630000000,  0.857590790000000 ]    mass: 40.078000  reciprocal_lattice: # without 2pi  - [     0.193337681330227,    -0.097519281312387,     0.000000000000000 ] # a*  - [     0.193337681330227,     0.097519281312387,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.089428539488274 ] # c*unit_cell:  lattice:  - [     5.172297470000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.254382379999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.182112620000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.750000000000000,  0.289727780000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.250000000000000,  0.210272220000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 3    coordinates: [  0.750000000000000,  0.210272220000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 4    coordinates: [  0.250000000000000,  0.289727780000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 5    coordinates: [  0.000000000000000,  0.087586170000000,  0.859887190000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 6    coordinates: [  0.500000000000000,  0.412413830000000,  0.140112810000000 ]    mass: 14.006700    reduced_to: 6  - symbol: N  # 7    coordinates: [  0.000000000000000,  0.412413830000000,  0.359887190000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 8    coordinates: [  0.500000000000000,  0.340277890000000,  0.548601820000000 ]    mass: 14.006700    reduced_to: 8  - symbol: N  # 9    coordinates: [  0.000000000000000,  0.340277890000000,  0.951398180000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 10    coordinates: [  0.500000000000000,  0.159722110000000,  0.048601820000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 11    coordinates: [  0.000000000000000,  0.159722110000000,  0.451398180000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 12    coordinates: [  0.500000000000000,  0.087586170000000,  0.640112810000000 ]    mass: 14.006700    reduced_to: 12  - symbol: N  # 13    coordinates: [  0.250000000000000,  0.789727780000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 14    coordinates: [  0.750000000000000,  0.710272220000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 15    coordinates: [  0.250000000000000,  0.710272220000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 16    coordinates: [  0.750000000000000,  0.789727780000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 17    coordinates: [  0.500000000000000,  0.587586170000000,  0.859887190000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 18    coordinates: [  0.000000000000000,  0.912413830000000,  0.140112810000000 ]    mass: 14.006700    reduced_to: 6  - symbol: N  # 19    coordinates: [  0.500000000000000,  0.912413830000000,  0.359887190000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 20    coordinates: [  0.000000000000000,  0.840277890000000,  0.548601820000000 ]    mass: 14.006700    reduced_to: 8  - symbol: N  # 21    coordinates: [  0.500000000000000,  0.840277890000000,  0.951398180000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 22    coordinates: [  0.000000000000000,  0.659722110000000,  0.048601820000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 23    coordinates: [  0.500000000000000,  0.659722110000000,  0.451398180000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 24    coordinates: [  0.000000000000000,  0.587586170000000,  0.640112810000000 ]    mass: 14.006700    reduced_to: 12  - symbol: P  # 25    coordinates: [  0.500000000000000,  0.244449080000000,  0.664528930000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.500000000000000,  0.255550920000000,  0.164528930000000 ]    mass: 30.973762    reduced_to: 26  - symbol: P  # 27    coordinates: [  0.000000000000000,  0.255550920000000,  0.335471070000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 28    coordinates: [  0.000000000000000,  0.244449080000000,  0.835471070000000 ]    mass: 30.973762    reduced_to: 28  - symbol: P  # 29    coordinates: [  0.000000000000000,  0.744449080000000,  0.664528930000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 30    coordinates: [  0.000000000000000,  0.755550920000000,  0.164528930000000 ]    mass: 30.973762    reduced_to: 26  - symbol: P  # 31    coordinates: [  0.500000000000000,  0.755550920000000,  0.335471070000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 32    coordinates: [  0.500000000000000,  0.744449080000000,  0.835471070000000 ]    mass: 30.973762    reduced_to: 28  - symbol: Ca # 33    coordinates: [  0.000000000000000,  0.137556330000000,  0.074096740000000 ]    mass: 40.078000    reduced_to: 33  - symbol: Ca # 34    coordinates: [  0.500000000000000,  0.137556330000000,  0.425903260000000 ]    mass: 40.078000    reduced_to: 34  - symbol: Ca # 35    coordinates: [  0.000000000000000,  0.362443670000000,  0.574096740000000 ]    mass: 40.078000    reduced_to: 35  - symbol: Ca # 36    coordinates: [  0.500000000000000,  0.362443670000000,  0.925903260000000 ]    mass: 40.078000    reduced_to: 36  - symbol: Ca # 37    coordinates: [  0.000000000000000,  0.051571630000000,  0.642409210000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 38    coordinates: [  0.500000000000000,  0.448428370000000,  0.357590790000000 ]    mass: 40.078000    reduced_to: 38  - symbol: Ca # 39    coordinates: [  0.000000000000000,  0.448428370000000,  0.142409210000000 ]    mass: 40.078000    reduced_to: 39  - symbol: Ca # 40    coordinates: [  0.500000000000000,  0.051571630000000,  0.857590790000000 ]    mass: 40.078000    reduced_to: 40  - symbol: Ca # 41    coordinates: [  0.500000000000000,  0.637556330000000,  0.074096740000000 ]    mass: 40.078000    reduced_to: 33  - symbol: Ca # 42    coordinates: [  0.000000000000000,  0.637556330000000,  0.425903260000000 ]    mass: 40.078000    reduced_to: 34  - symbol: Ca # 43    coordinates: [  0.500000000000000,  0.862443670000000,  0.574096740000000 ]    mass: 40.078000    reduced_to: 35  - symbol: Ca # 44    coordinates: [  0.000000000000000,  0.862443670000000,  0.925903260000000 ]    mass: 40.078000    reduced_to: 36  - symbol: Ca # 45    coordinates: [  0.500000000000000,  0.551571630000000,  0.642409210000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 46    coordinates: [  0.000000000000000,  0.948428370000000,  0.357590790000000 ]    mass: 40.078000    reduced_to: 38  - symbol: Ca # 47    coordinates: [  0.500000000000000,  0.948428370000000,  0.142409210000000 ]    mass: 40.078000    reduced_to: 39  - symbol: Ca # 48    coordinates: [  0.000000000000000,  0.551571630000000,  0.857590790000000 ]    mass: 40.078000    reduced_to: 40supercell:  lattice:  - [    10.344594940000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.254382379999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.182112620000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.375000000000000,  0.289727780000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.875000000000000,  0.289727780000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 3    coordinates: [  0.125000000000000,  0.210272220000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 4    coordinates: [  0.625000000000000,  0.210272220000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 5    coordinates: [  0.375000000000000,  0.210272220000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 6    coordinates: [  0.875000000000000,  0.210272220000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 7    coordinates: [  0.125000000000000,  0.289727780000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 8    coordinates: [  0.625000000000000,  0.289727780000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 9    coordinates: [  0.000000000000000,  0.087586170000000,  0.859887190000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 10    coordinates: [  0.500000000000000,  0.087586170000000,  0.859887190000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 11    coordinates: [  0.250000000000000,  0.412413830000000,  0.140112810000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 12    coordinates: [  0.750000000000000,  0.412413830000000,  0.140112810000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 13    coordinates: [  0.000000000000000,  0.412413830000000,  0.359887190000000 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 14    coordinates: [  0.500000000000000,  0.412413830000000,  0.359887190000000 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 15    coordinates: [  0.250000000000000,  0.340277890000000,  0.548601820000000 ]    mass: 14.006700    reduced_to: 15  - symbol: N  # 16    coordinates: [  0.750000000000000,  0.340277890000000,  0.548601820000000 ]    mass: 14.006700    reduced_to: 15  - symbol: N  # 17    coordinates: [  0.000000000000000,  0.340277890000000,  0.951398180000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 18    coordinates: [  0.500000000000000,  0.340277890000000,  0.951398180000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 19    coordinates: [  0.250000000000000,  0.159722110000000,  0.048601820000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 20    coordinates: [  0.750000000000000,  0.159722110000000,  0.048601820000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 21    coordinates: [  0.000000000000000,  0.159722110000000,  0.451398180000000 ]    mass: 14.006700    reduced_to: 21  - symbol: N  # 22    coordinates: [  0.500000000000000,  0.159722110000000,  0.451398180000000 ]    mass: 14.006700    reduced_to: 21  - symbol: N  # 23    coordinates: [  0.250000000000000,  0.087586170000000,  0.640112810000000 ]    mass: 14.006700    reduced_to: 23  - symbol: N  # 24    coordinates: [  0.750000000000000,  0.087586170000000,  0.640112810000000 ]    mass: 14.006700    reduced_to: 23  - symbol: N  # 25    coordinates: [  0.125000000000000,  0.789727780000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 26    coordinates: [  0.625000000000000,  0.789727780000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 27    coordinates: [  0.375000000000000,  0.710272220000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 28    coordinates: [  0.875000000000000,  0.710272220000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 29    coordinates: [  0.125000000000000,  0.710272220000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 30    coordinates: [  0.625000000000000,  0.710272220000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 31    coordinates: [  0.375000000000000,  0.789727780000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 32    coordinates: [  0.875000000000000,  0.789727780000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 33    coordinates: [  0.250000000000000,  0.587586170000000,  0.859887190000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 34    coordinates: [  0.750000000000000,  0.587586170000000,  0.859887190000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 35    coordinates: [  0.000000000000000,  0.912413830000000,  0.140112810000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 36    coordinates: [  0.500000000000000,  0.912413830000000,  0.140112810000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 37    coordinates: [  0.250000000000000,  0.912413830000000,  0.359887190000000 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 38    coordinates: [  0.750000000000000,  0.912413830000000,  0.359887190000000 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 39    coordinates: [  0.000000000000000,  0.840277890000000,  0.548601820000000 ]    mass: 14.006700    reduced_to: 15  - symbol: N  # 40    coordinates: [  0.500000000000000,  0.840277890000000,  0.548601820000000 ]    mass: 14.006700    reduced_to: 15  - symbol: N  # 41    coordinates: [  0.250000000000000,  0.840277890000000,  0.951398180000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 42    coordinates: [  0.750000000000000,  0.840277890000000,  0.951398180000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 43    coordinates: [  0.000000000000000,  0.659722110000000,  0.048601820000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 44    coordinates: [  0.500000000000000,  0.659722110000000,  0.048601820000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 45    coordinates: [  0.250000000000000,  0.659722110000000,  0.451398180000000 ]    mass: 14.006700    reduced_to: 21  - symbol: N  # 46    coordinates: [  0.750000000000000,  0.659722110000000,  0.451398180000000 ]    mass: 14.006700    reduced_to: 21  - symbol: N  # 47    coordinates: [  0.000000000000000,  0.587586170000000,  0.640112810000000 ]    mass: 14.006700    reduced_to: 23  - symbol: N  # 48    coordinates: [  0.500000000000000,  0.587586170000000,  0.640112810000000 ]    mass: 14.006700    reduced_to: 23  - symbol: P  # 49    coordinates: [  0.250000000000000,  0.244449080000000,  0.664528930000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 50    coordinates: [  0.750000000000000,  0.244449080000000,  0.664528930000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 51    coordinates: [  0.250000000000000,  0.255550920000000,  0.164528930000000 ]    mass: 30.973762    reduced_to: 51  - symbol: P  # 52    coordinates: [  0.750000000000000,  0.255550920000000,  0.164528930000000 ]    mass: 30.973762    reduced_to: 51  - symbol: P  # 53    coordinates: [  0.000000000000000,  0.255550920000000,  0.335471070000000 ]    mass: 30.973762    reduced_to: 53  - symbol: P  # 54    coordinates: [  0.500000000000000,  0.255550920000000,  0.335471070000000 ]    mass: 30.973762    reduced_to: 53  - symbol: P  # 55    coordinates: [  0.000000000000000,  0.244449080000000,  0.835471070000000 ]    mass: 30.973762    reduced_to: 55  - symbol: P  # 56    coordinates: [  0.500000000000000,  0.244449080000000,  0.835471070000000 ]    mass: 30.973762    reduced_to: 55  - symbol: P  # 57    coordinates: [  0.000000000000000,  0.744449080000000,  0.664528930000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 58    coordinates: [  0.500000000000000,  0.744449080000000,  0.664528930000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 59    coordinates: [  0.000000000000000,  0.755550920000000,  0.164528930000000 ]    mass: 30.973762    reduced_to: 51  - symbol: P  # 60    coordinates: [  0.500000000000000,  0.755550920000000,  0.164528930000000 ]    mass: 30.973762    reduced_to: 51  - symbol: P  # 61    coordinates: [  0.250000000000000,  0.755550920000000,  0.335471070000000 ]    mass: 30.973762    reduced_to: 53  - symbol: P  # 62    coordinates: [  0.750000000000000,  0.755550920000000,  0.335471070000000 ]    mass: 30.973762    reduced_to: 53  - symbol: P  # 63    coordinates: [  0.250000000000000,  0.744449080000000,  0.835471070000000 ]    mass: 30.973762    reduced_to: 55  - symbol: P  # 64    coordinates: [  0.750000000000000,  0.744449080000000,  0.835471070000000 ]    mass: 30.973762    reduced_to: 55  - symbol: Ca # 65    coordinates: [  0.000000000000000,  0.137556330000000,  0.074096740000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 66    coordinates: [  0.500000000000000,  0.137556330000000,  0.074096740000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 67    coordinates: [  0.250000000000000,  0.137556330000000,  0.425903260000000 ]    mass: 40.078000    reduced_to: 67  - symbol: Ca # 68    coordinates: [  0.750000000000000,  0.137556330000000,  0.425903260000000 ]    mass: 40.078000    reduced_to: 67  - symbol: Ca # 69    coordinates: [  0.000000000000000,  0.362443670000000,  0.574096740000000 ]    mass: 40.078000    reduced_to: 69  - symbol: Ca # 70    coordinates: [  0.500000000000000,  0.362443670000000,  0.574096740000000 ]    mass: 40.078000    reduced_to: 69  - 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