# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9c74b732-7de9-4510-aab9-665da89a7f75/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 Ho2P4O13 / C2/c (15) / materials id 779522](https://mdr.nims.go.jp/datasets/63b2cb1d-e127-4d5a-93e6-dfc19954a020)

## 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:  - [     5.884984565000000,    -3.353547025000000,    -0.039785605000000 ] # a  - [     5.884984565000000,     3.353547025000000,    -0.039785605000000 ] # b  - [    -3.631285280000000,     0.000000000000000,    12.290616790000000 ] # c  points:  - symbol: Ho # 1    coordinates: [  0.688320550000000,  0.694067810000000,  0.547796360000000 ]    mass: 164.930320  - symbol: Ho # 2    coordinates: [  0.694067810000000,  0.688320550000000,  0.047796360000000 ]    mass: 164.930320  - symbol: Ho # 3    coordinates: [  0.305932190000000,  0.311679450000000,  0.952203640000000 ]    mass: 164.930320  - symbol: Ho # 4    coordinates: [  0.311679450000000,  0.305932190000000,  0.452203640000000 ]    mass: 164.930320  - symbol: P  # 5    coordinates: [  0.750953020000000,  0.772368600000000,  0.837895720000000 ]    mass: 30.973762  - symbol: P  # 6    coordinates: [  0.772368600000000,  0.750953020000000,  0.337895720000000 ]    mass: 30.973762  - symbol: P  # 7    coordinates: [  0.830761340000000,  0.146451340000000,  0.633202150000000 ]    mass: 30.973762  - symbol: P  # 8    coordinates: [  0.853548660000000,  0.169238660000000,  0.866797850000000 ]    mass: 30.973762  - symbol: P  # 9    coordinates: [  0.146451340000000,  0.830761340000000,  0.133202150000000 ]    mass: 30.973762  - symbol: P  # 10    coordinates: [  0.169238660000000,  0.853548660000000,  0.366797850000000 ]    mass: 30.973762  - symbol: P  # 11    coordinates: [  0.227631400000000,  0.249046980000000,  0.662104280000000 ]    mass: 30.973762  - symbol: P  # 12    coordinates: [  0.249046980000000,  0.227631400000000,  0.162104280000000 ]    mass: 30.973762  - symbol: O  # 13    coordinates: [  0.871705610000000,  0.902887410000000,  0.601185280000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.881338080000000,  0.917382620000000,  0.844797820000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.902887410000000,  0.871705610000000,  0.101185280000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.917382620000000,  0.881338080000000,  0.344797820000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.687288490000000,  0.699269430000000,  0.719147050000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.921652440000000,  0.574042420000000,  0.903631500000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.549761020000000,  0.921001840000000,  0.903934540000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.663950820000000,  0.323532100000000,  0.556760390000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.699269430000000,  0.687288490000000,  0.219147050000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.574042420000000,  0.921652440000000,  0.403631500000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.921001840000000,  0.549761020000000,  0.403934540000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.743359950000000,  0.256640050000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.676467900000000,  0.336049180000000,  0.943239610000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.323532100000000,  0.663950820000000,  0.056760390000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.256640050000000,  0.743359950000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.078998160000000,  0.450238980000000,  0.596065460000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.425957580000000,  0.078347560000000,  0.596368500000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.300730570000000,  0.312711510000000,  0.780852950000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.336049180000000,  0.676467900000000,  0.443239610000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.450238980000000,  0.078998160000000,  0.096065460000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.078347560000000,  0.425957580000000,  0.096368500000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.312711510000000,  0.300730570000000,  0.280852950000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.082617380000000,  0.118661920000000,  0.655202180000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.097112590000000,  0.128294390000000,  0.898814720000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.118661920000000,  0.082617380000000,  0.155202180000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.128294390000000,  0.097112590000000,  0.398814720000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.085132033658828,    -0.149095866636908,     0.025152415534857 ] # a*  - [     0.085132033658828,     0.149095866636908,     0.025152415534857 ] # b*  - [     0.000551156955240,     0.000000000000000,     0.081525722041370 ] # c*unit_cell:  lattice:  - [    11.769969130000000,     0.000000000000000,    -0.079571210000000 ] # a  - [     0.000000000000000,     6.707094050000000,     0.000000000000000 ] # b  - [    -3.631285280000000,     0.000000000000000,    12.290616790000000 ] # c  points:  - symbol: Ho # 1    coordinates: [  0.691194180000000,  0.002873630000000,  0.547796360000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 2    coordinates: [  0.691194180000000,  0.997126370000000,  0.047796360000000 ]    mass: 164.930320    reduced_to: 2  - symbol: Ho # 3    coordinates: [  0.808805820000000,  0.502873630000000,  0.952203640000000 ]    mass: 164.930320    reduced_to: 3  - symbol: Ho # 4    coordinates: [  0.808805820000000,  0.497126370000000,  0.452203640000000 ]    mass: 164.930320    reduced_to: 4  - symbol: Ho # 5    coordinates: [  0.191194180000000,  0.502873630000000,  0.547796360000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 6    coordinates: [  0.191194180000000,  0.497126370000000,  0.047796360000000 ]    mass: 164.930320    reduced_to: 2  - symbol: Ho # 7    coordinates: [  0.308805820000000,  0.002873630000000,  0.952203640000000 ]    mass: 164.930320    reduced_to: 3  - symbol: Ho # 8    coordinates: [  0.308805820000000,  0.997126370000000,  0.452203640000000 ]    mass: 164.930320    reduced_to: 4  - symbol: P  # 9    coordinates: [  0.761660810000000,  0.010707790000000,  0.837895720000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.761660810000000,  0.989292210000000,  0.337895720000000 ]    mass: 30.973762    reduced_to: 10  - symbol: P  # 11    coordinates: [  0.988606340000000,  0.157845000000000,  0.633202150000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.511393660000000,  0.657845000000000,  0.866797850000000 ]    mass: 30.973762    reduced_to: 12  - symbol: P  # 13    coordinates: [  0.988606340000000,  0.842155000000000,  0.133202150000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.511393660000000,  0.342155000000000,  0.366797850000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 15    coordinates: [  0.738339190000000,  0.510707790000000,  0.662104280000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 16    coordinates: [  0.738339190000000,  0.489292210000000,  0.162104280000000 ]    mass: 30.973762    reduced_to: 16  - symbol: P  # 17    coordinates: [  0.261660810000000,  0.510707790000000,  0.837895720000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 18    coordinates: [  0.261660810000000,  0.489292210000000,  0.337895720000000 ]    mass: 30.973762    reduced_to: 10  - symbol: P  # 19    coordinates: [  0.488606340000000,  0.657845000000000,  0.633202150000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 20    coordinates: [  0.011393660000000,  0.157845000000000,  0.866797850000000 ]    mass: 30.973762    reduced_to: 12  - symbol: P  # 21    coordinates: [  0.488606340000000,  0.342155000000000,  0.133202150000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 22    coordinates: [  0.011393660000000,  0.842155000000000,  0.366797850000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 23    coordinates: [  0.238339190000000,  0.010707790000000,  0.662104280000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 24    coordinates: [  0.238339190000000,  0.989292210000000,  0.162104280000000 ]    mass: 30.973762    reduced_to: 16  - symbol: O  # 25    coordinates: [  0.887296510000000,  0.015590900000000,  0.601185280000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.899360350000000,  0.018022270000000,  0.844797820000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.887296510000000,  0.984409100000000,  0.101185280000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.899360350000000,  0.981977730000000,  0.344797820000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.693278960000000,  0.005990470000000,  0.719147050000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.747847430000000,  0.826194990000000,  0.903631500000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.735381430000000,  0.185620410000000,  0.903934540000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.993741460000000,  0.329790640000000,  0.556760390000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.693278960000000,  0.994009530000000,  0.219147050000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.747847430000000,  0.173805010000000,  0.403631500000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.735381430000000,  0.814379590000000,  0.403934540000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.500000000000000,  0.756640050000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.506258540000000,  0.829790640000000,  0.943239610000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.993741460000000,  0.670209360000000,  0.056760390000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.500000000000000,  0.243359950000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.764618570000000,  0.685620410000000,  0.596065460000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.752152570000000,  0.326194990000000,  0.596368500000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.806721040000000,  0.505990470000000,  0.780852950000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.506258540000000,  0.170209360000000,  0.443239610000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.764618570000000,  0.314379590000000,  0.096065460000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.752152570000000,  0.673805010000000,  0.096368500000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.806721040000000,  0.494009530000000,  0.280852950000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.600639650000000,  0.518022270000000,  0.655202180000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.612703490000000,  0.515590900000000,  0.898814720000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.600639650000000,  0.481977730000000,  0.155202180000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.612703490000000,  0.484409100000000,  0.398814720000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.387296510000000,  0.515590900000000,  0.601185280000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 52    coordinates: [  0.399360350000000,  0.518022270000000,  0.844797820000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 53    coordinates: [  0.387296510000000,  0.484409100000000,  0.101185280000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 54    coordinates: [  0.399360350000000,  0.481977730000000,  0.344797820000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 55    coordinates: [  0.193278960000000,  0.505990470000000,  0.719147050000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 56    coordinates: [  0.247847430000000,  0.326194990000000,  0.903631500000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 57    coordinates: [  0.235381430000000,  0.685620410000000,  0.903934540000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 58    coordinates: [  0.493741460000000,  0.829790640000000,  0.556760390000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 59    coordinates: [  0.193278960000000,  0.494009530000000,  0.219147050000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 60    coordinates: [  0.247847430000000,  0.673805010000000,  0.403631500000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 61    coordinates: [  0.235381430000000,  0.314379590000000,  0.403934540000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 62    coordinates: [  0.000000000000000,  0.256640050000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 63    coordinates: [  0.006258540000000,  0.329790640000000,  0.943239610000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 64    coordinates: [  0.493741460000000,  0.170209360000000,  0.056760390000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 65    coordinates: [  0.000000000000000,  0.743359950000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 66    coordinates: [  0.264618570000000,  0.185620410000000,  0.596065460000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 67    coordinates: [  0.252152570000000,  0.826194990000000,  0.596368500000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 68    coordinates: [  0.306721040000000,  0.005990470000000,  0.780852950000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 69    coordinates: [  0.006258540000000,  0.670209360000000,  0.443239610000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 70    coordinates: [  0.264618570000000,  0.814379590000000,  0.096065460000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 71    coordinates: [  0.252152570000000,  0.173805010000000,  0.096368500000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 72    coordinates: [  0.306721040000000,  0.994009530000000,  0.280852950000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 73    coordinates: [  0.100639650000000,  0.018022270000000,  0.655202180000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 74    coordinates: [  0.112703490000000,  0.015590900000000,  0.898814720000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 75    coordinates: [  0.100639650000000,  0.981977730000000,  0.155202180000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 76    coordinates: [  0.112703490000000,  0.984409100000000,  0.398814720000000 ]    mass: 15.999400    reduced_to: 50supercell:  lattice:  - [    11.769969130000000,     0.000000000000000,    -0.079571210000000 ] # a  - [     0.000000000000000,     6.707094050000000,     0.000000000000000 ] # b  - [    -3.631285280000000,     0.000000000000000,    12.290616790000000 ] # c  points:  - symbol: Ho # 1    coordinates: [  0.691194180000000,  0.002873630000000,  0.547796360000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 2    coordinates: [  0.691194180000000,  0.997126370000000,  0.047796360000000 ]    mass: 164.930320    reduced_to: 2  - symbol: Ho # 3    coordinates: [  0.808805820000000,  0.502873630000000,  0.952203640000000 ]    mass: 164.930320    reduced_to: 3  - symbol: Ho # 4    coordinates: [  0.808805820000000,  0.497126370000000,  0.452203640000000 ]    mass: 164.930320    reduced_to: 4  - symbol: Ho # 5    coordinates: [  0.191194180000000,  0.502873630000000,  0.547796360000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 6    coordinates: [  0.191194180000000,  0.497126370000000,  0.047796360000000 ]    mass: 164.930320    reduced_to: 2  - symbol: Ho # 7    coordinates: [  0.308805820000000,  0.002873630000000,  0.952203640000000 ]    mass: 164.930320    reduced_to: 3  - symbol: Ho # 8    coordinates: [  0.308805820000000,  0.997126370000000,  0.452203640000000 ]    mass: 164.930320    reduced_to: 4  - symbol: P  # 9    coordinates: [  0.761660810000000,  0.010707790000000,  0.837895720000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.761660810000000,  0.989292210000000,  0.337895720000000 ]    mass: 30.973762    reduced_to: 10  - symbol: P  # 11    coordinates: [  0.988606340000000,  0.157845000000000,  0.633202150000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.511393660000000,  0.657845000000000,  0.866797850000000 ]    mass: 30.973762    reduced_to: 12  - symbol: P  # 13    coordinates: [  0.988606340000000,  0.842155000000000,  0.133202150000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.511393660000000,  0.342155000000000,  0.366797850000000 ]    mass: 30.973762    reduced_to: 14  - 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