# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ba714b8a-c395-4714-97f5-74255ecd8fc5/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 In2Ag3(PO4)3 / C2/c (15) / materials id 559520](https://mdr.nims.go.jp/datasets/6f5afde0-98de-4421-af76-7e58b270e5d0)

## 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,   1 ]primitive_cell:  lattice:  - [     6.281774155000000,    -6.434606130000000,     0.012544055000000 ] # a  - [     6.281774155000000,     6.434606130000000,     0.012544055000000 ] # b  - [    -2.683159620000000,     0.000000000000000,     6.060913100000000 ] # c  points:  - symbol: In # 1    coordinates: [  0.930674400000000,  0.618577280000000,  0.848874700000000 ]    mass: 114.818000  - symbol: In # 2    coordinates: [  0.618577280000000,  0.930674400000000,  0.348874700000000 ]    mass: 114.818000  - symbol: In # 3    coordinates: [  0.381422720000000,  0.069325600000000,  0.651125300000000 ]    mass: 114.818000  - symbol: In # 4    coordinates: [  0.069325600000000,  0.381422720000000,  0.151125300000000 ]    mass: 114.818000  - symbol: Ag # 5    coordinates: [  0.999001130000000,  0.000998870000000,  0.750000000000000 ]    mass: 107.868200  - symbol: Ag # 6    coordinates: [  0.284245330000000,  0.715754670000000,  0.750000000000000 ]    mass: 107.868200  - symbol: Ag # 7    coordinates: [  0.000998870000000,  0.999001130000000,  0.250000000000000 ]    mass: 107.868200  - symbol: Ag # 8    coordinates: [  0.715754670000000,  0.284245330000000,  0.250000000000000 ]    mass: 107.868200  - symbol: Ag # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 107.868200  - symbol: Ag # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200  - symbol: P  # 11    coordinates: [  0.726265060000000,  0.273734940000000,  0.750000000000000 ]    mass: 30.973762  - symbol: P  # 12    coordinates: [  0.136049740000000,  0.339926520000000,  0.635707710000000 ]    mass: 30.973762  - symbol: P  # 13    coordinates: [  0.660073480000000,  0.863950260000000,  0.864292290000000 ]    mass: 30.973762  - symbol: P  # 14    coordinates: [  0.339926520000000,  0.136049740000000,  0.135707710000000 ]    mass: 30.973762  - symbol: P  # 15    coordinates: [  0.863950260000000,  0.660073480000000,  0.364292290000000 ]    mass: 30.973762  - symbol: P  # 16    coordinates: [  0.273734940000000,  0.726265060000000,  0.250000000000000 ]    mass: 30.973762  - symbol: O  # 17    coordinates: [  0.663311250000000,  0.988997970000000,  0.082022030000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.255205350000000,  0.560807770000000,  0.275460230000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.439192230000000,  0.744794650000000,  0.224539770000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.162448190000000,  0.165856690000000,  0.626078080000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.408779460000000,  0.064928980000000,  0.328219630000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.064928980000000,  0.408779460000000,  0.828219630000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.153234540000000,  0.746890940000000,  0.042481260000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.744794650000000,  0.439192230000000,  0.724539770000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.746890940000000,  0.153234540000000,  0.542481260000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.935071020000000,  0.591220540000000,  0.171780370000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.336688750000000,  0.011002030000000,  0.917977970000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.165856690000000,  0.162448190000000,  0.126078080000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.846765460000000,  0.253109060000000,  0.957518740000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.433755180000000,  0.288790540000000,  0.168807580000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.560807770000000,  0.255205350000000,  0.775460230000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.988997970000000,  0.663311250000000,  0.582022030000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.011002030000000,  0.336688750000000,  0.417977970000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.566244820000000,  0.711209460000000,  0.831192420000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.591220540000000,  0.935071020000000,  0.671780370000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.253109060000000,  0.846765460000000,  0.457518740000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.837551810000000,  0.834143310000000,  0.373921920000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.711209460000000,  0.566244820000000,  0.331192420000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.834143310000000,  0.837551810000000,  0.873921920000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.288790540000000,  0.433755180000000,  0.668807580000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.079525045958292,    -0.077704833815524,     0.035205651124404 ] # a*  - [     0.079525045958292,     0.077704833815524,     0.035205651124404 ] # b*  - [    -0.000329180284858,     0.000000000000000,     0.164845913522827 ] # c*unit_cell:  lattice:  - [    12.563548310000000,     0.000000000000000,     0.025088110000000 ] # a  - [     0.000000000000000,    12.869212259999999,     0.000000000000000 ] # b  - [    -2.683159620000000,     0.000000000000000,     6.060913100000000 ] # c  points:  - symbol: In # 1    coordinates: [  0.774625840000000,  0.843951440000000,  0.848874700000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 2    coordinates: [  0.774625840000000,  0.156048560000000,  0.348874700000000 ]    mass: 114.818000    reduced_to: 2  - symbol: In # 3    coordinates: [  0.225374160000000,  0.843951440000000,  0.651125300000000 ]    mass: 114.818000    reduced_to: 3  - symbol: In # 4    coordinates: [  0.225374160000000,  0.156048560000000,  0.151125300000000 ]    mass: 114.818000    reduced_to: 4  - symbol: In # 5    coordinates: [  0.274625840000000,  0.343951440000000,  0.848874700000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 6    coordinates: [  0.274625840000000,  0.656048560000000,  0.348874700000000 ]    mass: 114.818000    reduced_to: 2  - symbol: In # 7    coordinates: [  0.725374160000000,  0.343951440000000,  0.651125300000000 ]    mass: 114.818000    reduced_to: 3  - symbol: In # 8    coordinates: [  0.725374160000000,  0.656048560000000,  0.151125300000000 ]    mass: 114.818000    reduced_to: 4  - symbol: Ag # 9    coordinates: [  0.500000000000000,  0.500998870000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 9  - symbol: Ag # 10    coordinates: [  0.500000000000000,  0.215754670000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 10  - symbol: Ag # 11    coordinates: [  0.500000000000000,  0.499001130000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 11  - symbol: Ag # 12    coordinates: [  0.500000000000000,  0.784245330000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 12  - symbol: Ag # 13    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 14  - symbol: Ag # 15    coordinates: [  0.000000000000000,  0.000998870000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 9  - symbol: Ag # 16    coordinates: [  0.000000000000000,  0.715754670000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 10  - symbol: Ag # 17    coordinates: [  0.000000000000000,  0.999001130000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 11  - symbol: Ag # 18    coordinates: [  0.000000000000000,  0.284245330000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 12  - symbol: Ag # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 20    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 14  - symbol: P  # 21    coordinates: [  0.500000000000000,  0.773734940000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.237988130000000,  0.101938390000000,  0.635707710000000 ]    mass: 30.973762    reduced_to: 22  - symbol: P  # 23    coordinates: [  0.762011870000000,  0.101938390000000,  0.864292290000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 24    coordinates: [  0.237988130000000,  0.898061610000000,  0.135707710000000 ]    mass: 30.973762    reduced_to: 24  - symbol: P  # 25    coordinates: [  0.762011870000000,  0.898061610000000,  0.364292290000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.500000000000000,  0.226265060000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 26  - symbol: P  # 27    coordinates: [  0.000000000000000,  0.273734940000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 28    coordinates: [  0.737988130000000,  0.601938390000000,  0.635707710000000 ]    mass: 30.973762    reduced_to: 22  - symbol: P  # 29    coordinates: [  0.262011870000000,  0.601938390000000,  0.864292290000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 30    coordinates: [  0.737988130000000,  0.398061610000000,  0.135707710000000 ]    mass: 30.973762    reduced_to: 24  - symbol: P  # 31    coordinates: [  0.262011870000000,  0.398061610000000,  0.364292290000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 32    coordinates: [  0.000000000000000,  0.726265060000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 26  - symbol: O  # 33    coordinates: [  0.826154610000000,  0.162843360000000,  0.082022030000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.408006560000000,  0.152801210000000,  0.275460230000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.591993440000000,  0.152801210000000,  0.224539770000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.164152440000000,  0.001704250000000,  0.626078080000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.236854220000000,  0.828074760000000,  0.328219630000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.236854220000000,  0.171925240000000,  0.828219630000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.450062740000000,  0.296828200000000,  0.042481260000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.591993440000000,  0.847198790000000,  0.724539770000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.450062740000000,  0.703171800000000,  0.542481260000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.763145780000000,  0.828074760000000,  0.171780370000000 ]    mass: 15.999400    reduced_to: 42  - 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symbol: O  # 51    coordinates: [  0.763145780000000,  0.171925240000000,  0.671780370000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.549937260000000,  0.296828200000000,  0.457518740000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.835847560000000,  0.998295750000000,  0.373921920000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.638727140000000,  0.927517680000000,  0.331192420000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.835847560000000,  0.001704250000000,  0.873921920000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.361272860000000,  0.072482320000000,  0.668807580000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.326154610000000,  0.662843360000000,  0.082022030000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.908006560000000,  0.652801210000000,  0.275460230000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 59    coordinates: [  0.091993440000000,  0.652801210000000,  0.224539770000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.664152440000000,  0.501704250000000,  0.626078080000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 61    coordinates: [  0.736854220000000,  0.328074760000000,  0.328219630000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.736854220000000,  0.671925240000000,  0.828219630000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 63    coordinates: [  0.950062740000000,  0.796828200000000,  0.042481260000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.091993440000000,  0.347198790000000,  0.724539770000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 65    coordinates: [  0.950062740000000,  0.203171800000000,  0.542481260000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.263145780000000,  0.328074760000000,  0.171780370000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 67    coordinates: [  0.673845390000000,  0.337156640000000,  0.917977970000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 68    coordinates: [  0.664152440000000,  0.498295750000000,  0.126078080000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 69    coordinates: [  0.049937260000000,  0.203171800000000,  0.957518740000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 70    coordinates: [  0.861272860000000,  0.427517680000000,  0.168807580000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 71    coordinates: [  0.908006560000000,  0.347198790000000,  0.775460230000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 72    coordinates: [  0.326154610000000,  0.337156640000000,  0.582022030000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 73    coordinates: [  0.673845390000000,  0.662843360000000,  0.417977970000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 74    coordinates: [  0.138727140000000,  0.572482320000000,  0.831192420000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 75    coordinates: [  0.263145780000000,  0.671925240000000,  0.671780370000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 76    coordinates: [  0.049937260000000,  0.796828200000000,  0.457518740000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 77    coordinates: [  0.335847560000000,  0.498295750000000,  0.373921920000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 78    coordinates: [  0.138727140000000,  0.427517680000000,  0.331192420000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 79    coordinates: [  0.335847560000000,  0.501704250000000,  0.873921920000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 80    coordinates: [  0.861272860000000,  0.572482320000000,  0.668807580000000 ]    mass: 15.999400    reduced_to: 56supercell:  lattice:  - [    12.563548310000000,     0.000000000000000,     0.025088110000000 ] # a  - [     0.000000000000000,    12.869212259999999,     0.000000000000000 ] # b  - [    -2.683159620000000,     0.000000000000000,     6.060913100000000 ] # c  points:  - symbol: In # 1    coordinates: [  0.774625840000000,  0.843951440000000,  0.848874700000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 2    coordinates: [  0.774625840000000,  0.156048560000000,  0.348874700000000 ]    mass: 114.818000    reduced_to: 2  - symbol: In # 3    coordinates: [  0.225374160000000,  0.843951440000000,  0.651125300000000 ]    mass: 114.818000    reduced_to: 3  - symbol: In # 4    coordinates: [  0.225374160000000,  0.156048560000000,  0.151125300000000 ]    mass: 114.818000    reduced_to: 4  - symbol: In # 5    coordinates: [  0.274625840000000,  0.343951440000000,  0.848874700000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 6    coordinates: [  0.274625840000000,  0.656048560000000,  0.348874700000000 ]    mass: 114.818000    reduced_to: 2  - symbol: In # 7    coordinates: [  0.725374160000000,  0.343951440000000,  0.651125300000000 ]    mass: 114.818000    reduced_to: 3  - symbol: In # 8    coordinates: [  0.725374160000000,  0.656048560000000,  0.151125300000000 ]    mass: 114.818000    reduced_to: 4  - 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