# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/078dc304-c142-4bbc-bcfd-52354bbe180c/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 Ba4Sm4Zn3PtO15 / P6_3mc (186) / materials id 9737](https://mdr.nims.go.jp/datasets/7cde411c-ba31-4720-bbf0-58e08f1177db)

## 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: "P6_3mc"  number: 186  Hall_symbol: "P 6c -2c"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    11.631877590000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.815938800000000,    10.073501490000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.686784850000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.833893860000000,  0.916946940000000,  0.062403660000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.916946940000000,  0.833893860000000,  0.562403660000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.916946940000000,  0.083053060000000,  0.562403660000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.083053060000000,  0.916946940000000,  0.062403660000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.083053060000000,  0.166106140000000,  0.062403660000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.166106140000000,  0.083053060000000,  0.562403660000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.604332570000000,  0.661176700000000,  0.301394880000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.338823300000000,  0.943155850000000,  0.301394880000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.056844150000000,  0.395667430000000,  0.301394880000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.943155850000000,  0.604332570000000,  0.801394880000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.395667430000000,  0.338823300000000,  0.801394880000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.661176700000000,  0.056844150000000,  0.801394880000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.604332570000000,  0.943155850000000,  0.301394880000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.661176700000000,  0.604332570000000,  0.801394880000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.943155850000000,  0.338823300000000,  0.801394880000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.056844150000000,  0.661176700000000,  0.301394880000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.338823300000000,  0.395667430000000,  0.301394880000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.395667430000000,  0.056844150000000,  0.801394880000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.497909880000000,  0.748954950000000,  0.989647660000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.748954950000000,  0.497909880000000,  0.489647660000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.748954950000000,  0.251045050000000,  0.489647660000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.251045050000000,  0.748954950000000,  0.989647660000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.251045050000000,  0.502090120000000,  0.989647660000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.502090120000000,  0.251045050000000,  0.489647660000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.835757470000000,  0.417878730000000,  0.157789360000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.417878730000000,  0.835757470000000,  0.657789360000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.417878730000000,  0.582121270000000,  0.657789360000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.582121270000000,  0.417878730000000,  0.157789360000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.582121270000000,  0.164242530000000,  0.157789360000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.164242530000000,  0.582121270000000,  0.657789360000000 ]    mass: 15.999400  - symbol: Zn # 31    coordinates: [  0.658253720000000,  0.829126860000000,  0.173350430000000 ]    mass: 65.380000  - symbol: Zn # 32    coordinates: [  0.829126860000000,  0.658253720000000,  0.673350430000000 ]    mass: 65.380000  - symbol: Zn # 33    coordinates: [  0.829126860000000,  0.170873140000000,  0.673350430000000 ]    mass: 65.380000  - symbol: Zn # 34    coordinates: [  0.170873140000000,  0.829126860000000,  0.173350430000000 ]    mass: 65.380000  - symbol: Zn # 35    coordinates: [  0.170873140000000,  0.341746280000000,  0.173350430000000 ]    mass: 65.380000  - symbol: Zn # 36    coordinates: [  0.341746280000000,  0.170873140000000,  0.673350430000000 ]    mass: 65.380000  - symbol: Ba # 37    coordinates: [  0.344447370000000,  0.172223690000000,  0.156453690000000 ]    mass: 137.327000  - symbol: Ba # 38    coordinates: [  0.172223690000000,  0.344447370000000,  0.656453690000000 ]    mass: 137.327000  - symbol: Ba # 39    coordinates: [  0.172223690000000,  0.827776310000000,  0.656453690000000 ]    mass: 137.327000  - symbol: Ba # 40    coordinates: [  0.827776310000000,  0.172223690000000,  0.156453690000000 ]    mass: 137.327000  - symbol: Ba # 41    coordinates: [  0.655552630000000,  0.827776310000000,  0.656453690000000 ]    mass: 137.327000  - symbol: Ba # 42    coordinates: [  0.827776310000000,  0.655552630000000,  0.156453690000000 ]    mass: 137.327000  - symbol: Ba # 43    coordinates: [  0.333333330000000,  0.666666670000000,  0.338369370000000 ]    mass: 137.327000  - symbol: Ba # 44    coordinates: [  0.666666670000000,  0.333333330000000,  0.838369370000000 ]    mass: 137.327000  - symbol: Sm # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.330778740000000 ]    mass: 150.360000  - symbol: Sm # 46    coordinates: [  0.523042150000000,  0.476957850000000,  0.501699710000000 ]    mass: 150.360000  - symbol: Sm # 47    coordinates: [  0.476957850000000,  0.953915720000000,  0.001699710000000 ]    mass: 150.360000  - symbol: Sm # 48    coordinates: [  0.523042150000000,  0.046084280000000,  0.501699710000000 ]    mass: 150.360000  - symbol: Sm # 49    coordinates: [  0.953915720000000,  0.476957850000000,  0.501699710000000 ]    mass: 150.360000  - symbol: Sm # 50    coordinates: [  0.000000000000000,  0.000000000000000,  0.830778740000000 ]    mass: 150.360000  - symbol: Sm # 51    coordinates: [  0.046084280000000,  0.523042150000000,  0.001699710000000 ]    mass: 150.360000  - symbol: Sm # 52    coordinates: [  0.476957850000000,  0.523042150000000,  0.001699710000000 ]    mass: 150.360000  - symbol: Pt # 53    coordinates: [  0.333333330000000,  0.666666670000000,  0.816089250000000 ]    mass: 195.084000  - symbol: Pt # 54    coordinates: [  0.666666670000000,  0.333333330000000,  0.316089250000000 ]    mass: 195.084000  reciprocal_lattice: # without 2pi  - [     0.085970643368849,     0.049635174117580,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.099270348149817,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.149548702767070 ] # c*unit_cell:  lattice:  - [    11.631877590000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.815938800000000,    10.073501490000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.686784850000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.833893860000000,  0.916946940000000,  0.062403660000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.916946940000000,  0.833893860000000,  0.562403660000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.916946940000000,  0.083053060000000,  0.562403660000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.083053060000000,  0.916946940000000,  0.062403660000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.083053060000000,  0.166106140000000,  0.062403660000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.166106140000000,  0.083053060000000,  0.562403660000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.604332570000000,  0.661176700000000,  0.301394880000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.338823300000000,  0.943155850000000,  0.301394880000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.056844150000000,  0.395667430000000,  0.301394880000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.943155850000000,  0.604332570000000,  0.801394880000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.395667430000000,  0.338823300000000,  0.801394880000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.661176700000000,  0.056844150000000,  0.801394880000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.604332570000000,  0.943155850000000,  0.301394880000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.661176700000000,  0.604332570000000,  0.801394880000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.943155850000000,  0.338823300000000,  0.801394880000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.056844150000000,  0.661176700000000,  0.301394880000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.338823300000000,  0.395667430000000,  0.301394880000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.395667430000000,  0.056844150000000,  0.801394880000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.497909880000000,  0.748954950000000,  0.989647660000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.748954950000000,  0.497909880000000,  0.489647660000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.748954950000000,  0.251045050000000,  0.489647660000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.251045050000000,  0.748954950000000,  0.989647660000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.251045050000000,  0.502090120000000,  0.989647660000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.502090120000000,  0.251045050000000,  0.489647660000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.835757470000000,  0.417878730000000,  0.157789360000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.417878730000000,  0.835757470000000,  0.657789360000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.417878730000000,  0.582121270000000,  0.657789360000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.582121270000000,  0.417878730000000,  0.157789360000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.582121270000000,  0.164242530000000,  0.157789360000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.164242530000000,  0.582121270000000,  0.657789360000000 ]    mass: 15.999400    reduced_to: 30  - symbol: Zn # 31    coordinates: [  0.658253720000000,  0.829126860000000,  0.173350430000000 ]    mass: 65.380000    reduced_to: 31  - symbol: Zn # 32    coordinates: [  0.829126860000000,  0.658253720000000,  0.673350430000000 ]    mass: 65.380000    reduced_to: 32  - symbol: Zn # 33    coordinates: [  0.829126860000000,  0.170873140000000,  0.673350430000000 ]    mass: 65.380000    reduced_to: 33  - symbol: Zn # 34    coordinates: [  0.170873140000000,  0.829126860000000,  0.173350430000000 ]    mass: 65.380000    reduced_to: 34  - symbol: Zn # 35    coordinates: [  0.170873140000000,  0.341746280000000,  0.173350430000000 ]    mass: 65.380000    reduced_to: 35  - symbol: Zn # 36    coordinates: [  0.341746280000000,  0.170873140000000,  0.673350430000000 ]    mass: 65.380000    reduced_to: 36  - symbol: Ba # 37    coordinates: [  0.344447370000000,  0.172223690000000,  0.156453690000000 ]    mass: 137.327000    reduced_to: 37  - symbol: Ba # 38    coordinates: [  0.172223690000000,  0.344447370000000,  0.656453690000000 ]    mass: 137.327000    reduced_to: 38  - symbol: Ba # 39    coordinates: [  0.172223690000000,  0.827776310000000,  0.656453690000000 ]    mass: 137.327000    reduced_to: 39  - symbol: Ba # 40    coordinates: [  0.827776310000000,  0.172223690000000,  0.156453690000000 ]    mass: 137.327000    reduced_to: 40  - symbol: Ba # 41    coordinates: [  0.655552630000000,  0.827776310000000,  0.656453690000000 ]    mass: 137.327000    reduced_to: 41  - symbol: Ba # 42    coordinates: [  0.827776310000000,  0.655552630000000,  0.156453690000000 ]    mass: 137.327000    reduced_to: 42  - symbol: Ba # 43    coordinates: [  0.333333330000000,  0.666666670000000,  0.338369370000000 ]    mass: 137.327000    reduced_to: 43  - symbol: Ba # 44    coordinates: [  0.666666670000000,  0.333333330000000,  0.838369370000000 ]    mass: 137.327000    reduced_to: 44  - symbol: Sm # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.330778740000000 ]    mass: 150.360000    reduced_to: 45  - symbol: Sm # 46    coordinates: [  0.523042150000000,  0.476957850000000,  0.501699710000000 ]    mass: 150.360000    reduced_to: 46  - symbol: Sm # 47    coordinates: [  0.476957850000000,  0.953915720000000,  0.001699710000000 ]    mass: 150.360000    reduced_to: 47  - symbol: Sm # 48    coordinates: [  0.523042150000000,  0.046084280000000,  0.501699710000000 ]    mass: 150.360000    reduced_to: 48  - symbol: Sm # 49    coordinates: [  0.953915720000000,  0.476957850000000,  0.501699710000000 ]    mass: 150.360000    reduced_to: 49  - symbol: Sm # 50    coordinates: [  0.000000000000000,  0.000000000000000,  0.830778740000000 ]    mass: 150.360000    reduced_to: 50  - symbol: Sm # 51    coordinates: [  0.046084280000000,  0.523042150000000,  0.001699710000000 ]    mass: 150.360000    reduced_to: 51  - symbol: Sm # 52    coordinates: [  0.476957850000000,  0.523042150000000,  0.001699710000000 ]    mass: 150.360000    reduced_to: 52  - symbol: Pt # 53    coordinates: [  0.333333330000000,  0.666666670000000,  0.816089250000000 ]    mass: 195.084000    reduced_to: 53  - symbol: Pt # 54    coordinates: [  0.666666670000000,  0.333333330000000,  0.316089250000000 ]    mass: 195.084000    reduced_to: 54supercell:  lattice:  - [    11.631877590000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.815938800000000,    10.073501490000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.373569699999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.833893860000000,  0.916946940000000,  0.031201830000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.833893860000000,  0.916946940000000,  0.531201830000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.916946940000000,  0.833893860000000,  0.281201830000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.916946940000000,  0.833893860000000,  0.781201830000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.916946940000000,  0.083053060000000,  0.281201830000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.916946940000000,  0.083053060000000,  0.781201830000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.083053060000000,  0.916946940000000,  0.031201830000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.083053060000000,  0.916946940000000,  0.531201830000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.083053060000000,  0.166106140000000,  0.031201830000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.083053060000000,  0.166106140000000,  0.531201830000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.166106140000000,  0.083053060000000,  0.281201830000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.166106140000000,  0.083053060000000,  0.781201830000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.604332570000000,  0.661176700000000,  0.150697440000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.604332570000000,  0.661176700000000,  0.650697440000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.338823300000000,  0.943155850000000,  0.150697440000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.338823300000000,  0.943155850000000,  0.650697440000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.056844150000000,  0.395667430000000,  0.150697440000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.056844150000000,  0.395667430000000,  0.650697440000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.943155850000000,  0.604332570000000,  0.400697440000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.943155850000000,  0.604332570000000,  0.900697440000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.395667430000000,  0.338823300000000,  0.400697440000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.395667430000000,  0.338823300000000,  0.900697440000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.661176700000000,  0.056844150000000,  0.400697440000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.661176700000000,  0.056844150000000,  0.900697440000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.604332570000000,  0.943155850000000,  0.150697440000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.604332570000000,  0.943155850000000,  0.650697440000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.661176700000000,  0.604332570000000,  0.400697440000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.661176700000000,  0.604332570000000,  0.900697440000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.943155850000000,  0.338823300000000,  0.400697440000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.943155850000000,  0.338823300000000,  0.900697440000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.056844150000000,  0.661176700000000,  0.150697440000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.056844150000000,  0.661176700000000,  0.650697440000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.338823300000000,  0.395667430000000,  0.150697440000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.338823300000000,  0.395667430000000,  0.650697440000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.395667430000000,  0.056844150000000,  0.400697440000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.395667430000000,  0.056844150000000,  0.900697440000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.497909880000000,  0.748954950000000,  0.494823830000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.497909880000000,  0.748954950000000,  0.994823830000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.748954950000000,  0.497909880000000,  0.244823830000000 ]    mass: 15.999400    reduced_to: 39  - 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