# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fad9a577-4415-4b99-87bb-49a30cff832e/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 Sc2P3(HO3)3 / P6_3/m (176) / materials id 24217](https://mdr.nims.go.jp/datasets/3106e76e-97f6-428e-ae78-1dff514d657c)

## 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_3/m"  number: 176  Hall_symbol: "-P 6c"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     8.366777920000001,     0.000000010000000,     0.000000000000000 ] # a  - [    -4.183388970000000,     7.245842210000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.725058410000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.994825770000000,  0.166784640000000,  0.250000000000000 ]    mass: 1.007940  - symbol: H  # 2    coordinates: [  0.171958860000000,  0.005174230000000,  0.250000000000000 ]    mass: 1.007940  - symbol: H  # 3    coordinates: [  0.005174230000000,  0.833215360000000,  0.750000000000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.166784640000000,  0.171958860000000,  0.750000000000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.833215360000000,  0.828041140000000,  0.250000000000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.828041140000000,  0.994825770000000,  0.750000000000000 ]    mass: 1.007940  - symbol: O  # 7    coordinates: [  0.848405180000000,  0.560258340000000,  0.584482090000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.560258340000000,  0.711853160000000,  0.084482090000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.288146840000000,  0.848405180000000,  0.084482090000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.711853160000000,  0.151594820000000,  0.584482090000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.501529410000000,  0.859186080000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.498470590000000,  0.140813920000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.859186080000000,  0.357656660000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.642343340000000,  0.501529410000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.357656660000000,  0.498470590000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.140813920000000,  0.642343340000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.848405180000000,  0.560258340000000,  0.915517910000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.560258340000000,  0.711853160000000,  0.415517910000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.288146840000000,  0.848405180000000,  0.415517910000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.711853160000000,  0.151594820000000,  0.915517910000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.439741660000000,  0.288146840000000,  0.915517910000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.151594820000000,  0.439741660000000,  0.415517910000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.151594820000000,  0.439741660000000,  0.084482090000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.439741660000000,  0.288146840000000,  0.584482090000000 ]    mass: 15.999400  - symbol: P  # 25    coordinates: [  0.042580140000000,  0.354286340000000,  0.250000000000000 ]    mass: 30.973762  - symbol: P  # 26    coordinates: [  0.354286340000000,  0.311706200000000,  0.750000000000000 ]    mass: 30.973762  - symbol: P  # 27    coordinates: [  0.688293800000000,  0.042580140000000,  0.750000000000000 ]    mass: 30.973762  - symbol: P  # 28    coordinates: [  0.311706200000000,  0.957419860000000,  0.250000000000000 ]    mass: 30.973762  - symbol: P  # 29    coordinates: [  0.645713660000000,  0.688293800000000,  0.250000000000000 ]    mass: 30.973762  - symbol: P  # 30    coordinates: [  0.957419860000000,  0.645713660000000,  0.750000000000000 ]    mass: 30.973762  - symbol: Sc # 31    coordinates: [  0.333333330000000,  0.666666670000000,  0.546270880000000 ]    mass: 44.955912  - symbol: Sc # 32    coordinates: [  0.666666670000000,  0.333333330000000,  0.046270880000000 ]    mass: 44.955912  - symbol: Sc # 33    coordinates: [  0.666666670000000,  0.333333330000000,  0.453729120000000 ]    mass: 44.955912  - symbol: Sc # 34    coordinates: [  0.333333330000000,  0.666666670000000,  0.953729120000000 ]    mass: 44.955912  reciprocal_lattice: # without 2pi  - [     0.119520322981149,     0.069005090969291,     0.000000000000000 ] # a*  - [    -0.000000000164950,     0.138010181608681,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.129448859403511 ] # c*unit_cell:  lattice:  - [     8.366777920000001,     0.000000010000000,     0.000000000000000 ] # a  - [    -4.183388970000000,     7.245842210000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.725058410000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.994825770000000,  0.166784640000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.171958860000000,  0.005174230000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.005174230000000,  0.833215360000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.166784640000000,  0.171958860000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.833215360000000,  0.828041140000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.828041140000000,  0.994825770000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.848405180000000,  0.560258340000000,  0.584482090000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.560258340000000,  0.711853160000000,  0.084482090000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.288146840000000,  0.848405180000000,  0.084482090000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.711853160000000,  0.151594820000000,  0.584482090000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.501529410000000,  0.859186080000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.498470590000000,  0.140813920000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.859186080000000,  0.357656660000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.642343340000000,  0.501529410000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.357656660000000,  0.498470590000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.140813920000000,  0.642343340000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.848405180000000,  0.560258340000000,  0.915517910000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.560258340000000,  0.711853160000000,  0.415517910000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.288146840000000,  0.848405180000000,  0.415517910000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.711853160000000,  0.151594820000000,  0.915517910000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.439741660000000,  0.288146840000000,  0.915517910000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.151594820000000,  0.439741660000000,  0.415517910000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.151594820000000,  0.439741660000000,  0.084482090000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.439741660000000,  0.288146840000000,  0.584482090000000 ]    mass: 15.999400    reduced_to: 24  - symbol: P  # 25    coordinates: [  0.042580140000000,  0.354286340000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.354286340000000,  0.311706200000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 26  - symbol: P  # 27    coordinates: [  0.688293800000000,  0.042580140000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 28    coordinates: [  0.311706200000000,  0.957419860000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 28  - symbol: P  # 29    coordinates: [  0.645713660000000,  0.688293800000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 30    coordinates: [  0.957419860000000,  0.645713660000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 30  - symbol: Sc # 31    coordinates: [  0.333333330000000,  0.666666670000000,  0.546270880000000 ]    mass: 44.955912    reduced_to: 31  - symbol: Sc # 32    coordinates: [  0.666666670000000,  0.333333330000000,  0.046270880000000 ]    mass: 44.955912    reduced_to: 32  - symbol: Sc # 33    coordinates: [  0.666666670000000,  0.333333330000000,  0.453729120000000 ]    mass: 44.955912    reduced_to: 33  - symbol: Sc # 34    coordinates: [  0.333333330000000,  0.666666670000000,  0.953729120000000 ]    mass: 44.955912    reduced_to: 34supercell:  lattice:  - [     8.366777920000001,     0.000000010000000,     0.000000000000000 ] # a  - [    -4.183388970000000,     7.245842210000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.450116820000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.994825770000000,  0.166784640000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.994825770000000,  0.166784640000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 3    coordinates: [  0.171958860000000,  0.005174230000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.171958860000000,  0.005174230000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 5    coordinates: [  0.005174230000000,  0.833215360000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.005174230000000,  0.833215360000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 7    coordinates: [  0.166784640000000,  0.171958860000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.166784640000000,  0.171958860000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 9    coordinates: [  0.833215360000000,  0.828041140000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.833215360000000,  0.828041140000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 11    coordinates: [  0.828041140000000,  0.994825770000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.828041140000000,  0.994825770000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.848405180000000,  0.560258340000000,  0.292241045000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.848405180000000,  0.560258340000000,  0.792241045000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.560258340000000,  0.711853160000000,  0.042241045000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.560258340000000,  0.711853160000000,  0.542241045000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.288146840000000,  0.848405180000000,  0.042241045000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.288146840000000,  0.848405180000000,  0.542241045000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.711853160000000,  0.151594820000000,  0.292241045000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.711853160000000,  0.151594820000000,  0.792241045000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.501529410000000,  0.859186080000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.501529410000000,  0.859186080000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.498470590000000,  0.140813920000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.498470590000000,  0.140813920000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.859186080000000,  0.357656660000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.859186080000000,  0.357656660000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.642343340000000,  0.501529410000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.642343340000000,  0.501529410000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.357656660000000,  0.498470590000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.357656660000000,  0.498470590000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.140813920000000,  0.642343340000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.140813920000000,  0.642343340000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.848405180000000,  0.560258340000000,  0.457758955000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.848405180000000,  0.560258340000000,  0.957758955000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.560258340000000,  0.711853160000000,  0.207758955000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.560258340000000,  0.711853160000000,  0.707758955000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.288146840000000,  0.848405180000000,  0.207758955000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.288146840000000,  0.848405180000000,  0.707758955000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.711853160000000,  0.151594820000000,  0.457758955000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.711853160000000,  0.151594820000000,  0.957758955000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.439741660000000,  0.288146840000000,  0.457758955000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.439741660000000,  0.288146840000000,  0.957758955000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.151594820000000,  0.439741660000000,  0.207758955000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.151594820000000,  0.439741660000000,  0.707758955000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.151594820000000,  0.439741660000000,  0.042241045000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.151594820000000,  0.439741660000000,  0.542241045000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.439741660000000,  0.288146840000000,  0.292241045000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.439741660000000,  0.288146840000000,  0.792241045000000 ]    mass: 15.999400    reduced_to: 47  - symbol: P  # 49    coordinates: [  0.042580140000000,  0.354286340000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 50    coordinates: [  0.042580140000000,  0.354286340000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 51    coordinates: [  0.354286340000000,  0.311706200000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 51  - symbol: P  # 52    coordinates: [  0.354286340000000,  0.311706200000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 51  - symbol: P  # 53    coordinates: [  0.688293800000000,  0.042580140000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 53  - symbol: P  # 54    coordinates: [  0.688293800000000,  0.042580140000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 53  - symbol: P  # 55    coordinates: [  0.311706200000000,  0.957419860000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 55  - symbol: P  # 56    coordinates: [  0.311706200000000,  0.957419860000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 55  - symbol: P  # 57    coordinates: [  0.645713660000000,  0.688293800000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 57  - symbol: P  # 58    coordinates: [  0.645713660000000,  0.688293800000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 57  - symbol: P  # 59    coordinates: [  0.957419860000000,  0.645713660000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 59  - symbol: P  # 60    coordinates: [  0.957419860000000,  0.645713660000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 59  - symbol: Sc # 61    coordinates: [  0.333333330000000,  0.666666670000000,  0.273135440000000 ]    mass: 44.955912    reduced_to: 61  - 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