# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c0c77773-df3f-4e02-ba55-ab42e83a177d/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 Pr2P3(HO2)5 / P2_1/c (14) / materials id 722780](https://mdr.nims.go.jp/datasets/8dbe81d5-a3a5-48f3-9795-f4606a995fa8)

## 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: "P2_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     9.534895560000001,     0.000000000000000,    -0.052121800000000 ] # a  - [     0.000000000000000,     8.004065920000000,     0.000000000000000 ] # b  - [    -5.311802720000000,     0.000000000000000,    12.451939299999999 ] # c  points:  - symbol: Pr # 1    coordinates: [  0.184833560000000,  0.919836340000000,  0.233178430000000 ]    mass: 140.907650  - symbol: Pr # 2    coordinates: [  0.184833560000000,  0.580163660000000,  0.733178430000000 ]    mass: 140.907650  - symbol: Pr # 3    coordinates: [  0.815166440000000,  0.080163660000000,  0.766821570000000 ]    mass: 140.907650  - symbol: Pr # 4    coordinates: [  0.815166440000000,  0.419836340000000,  0.266821570000000 ]    mass: 140.907650  - symbol: Pr # 5    coordinates: [  0.409161240000000,  0.786891090000000,  0.037986430000000 ]    mass: 140.907650  - symbol: Pr # 6    coordinates: [  0.409161240000000,  0.713108910000000,  0.537986430000000 ]    mass: 140.907650  - symbol: Pr # 7    coordinates: [  0.590838760000000,  0.213108910000000,  0.962013570000000 ]    mass: 140.907650  - symbol: Pr # 8    coordinates: [  0.590838760000000,  0.286891090000000,  0.462013570000000 ]    mass: 140.907650  - symbol: P  # 9    coordinates: [  0.768454140000000,  0.805977210000000,  0.100926820000000 ]    mass: 30.973762  - symbol: P  # 10    coordinates: [  0.768454140000000,  0.694022790000000,  0.600926820000000 ]    mass: 30.973762  - symbol: P  # 11    coordinates: [  0.231545860000000,  0.194022790000000,  0.899073180000000 ]    mass: 30.973762  - symbol: P  # 12    coordinates: [  0.231545860000000,  0.305977210000000,  0.399073180000000 ]    mass: 30.973762  - symbol: P  # 13    coordinates: [  0.053716880000000,  0.748682620000000,  0.946254720000000 ]    mass: 30.973762  - symbol: P  # 14    coordinates: [  0.053716880000000,  0.751317380000000,  0.446254720000000 ]    mass: 30.973762  - symbol: P  # 15    coordinates: [  0.946283120000000,  0.251317380000000,  0.053745280000000 ]    mass: 30.973762  - symbol: P  # 16    coordinates: [  0.946283120000000,  0.248682620000000,  0.553745280000000 ]    mass: 30.973762  - symbol: P  # 17    coordinates: [  0.547471280000000,  0.883004590000000,  0.329597630000000 ]    mass: 30.973762  - symbol: P  # 18    coordinates: [  0.547471280000000,  0.616995410000000,  0.829597630000000 ]    mass: 30.973762  - symbol: P  # 19    coordinates: [  0.452528720000000,  0.116995410000000,  0.670402370000000 ]    mass: 30.973762  - symbol: P  # 20    coordinates: [  0.452528720000000,  0.383004590000000,  0.170402370000000 ]    mass: 30.973762  - symbol: H  # 21    coordinates: [  0.810991160000000,  0.728509510000000,  0.023052000000000 ]    mass: 1.007940  - symbol: H  # 22    coordinates: [  0.810991160000000,  0.771490490000000,  0.523052000000000 ]    mass: 1.007940  - symbol: H  # 23    coordinates: [  0.189008840000000,  0.271490490000000,  0.976948000000000 ]    mass: 1.007940  - symbol: H  # 24    coordinates: [  0.189008840000000,  0.228509510000000,  0.476948000000000 ]    mass: 1.007940  - symbol: H  # 25    coordinates: [  0.000566350000000,  0.605316560000000,  0.981568380000000 ]    mass: 1.007940  - symbol: H  # 26    coordinates: [  0.000566350000000,  0.894683440000000,  0.481568380000000 ]    mass: 1.007940  - symbol: H  # 27    coordinates: [  0.999433650000000,  0.394683440000000,  0.018431620000000 ]    mass: 1.007940  - symbol: H  # 28    coordinates: [  0.999433650000000,  0.105316560000000,  0.518431620000000 ]    mass: 1.007940  - symbol: H  # 29    coordinates: [  0.648706040000000,  0.750924090000000,  0.335568510000000 ]    mass: 1.007940  - symbol: H  # 30    coordinates: [  0.648706040000000,  0.749075910000000,  0.835568510000000 ]    mass: 1.007940  - symbol: H  # 31    coordinates: [  0.351293960000000,  0.249075910000000,  0.664431490000000 ]    mass: 1.007940  - symbol: H  # 32    coordinates: [  0.351293960000000,  0.250924090000000,  0.164431490000000 ]    mass: 1.007940  - symbol: H  # 33    coordinates: [  0.137510030000000,  0.531148260000000,  0.248875940000000 ]    mass: 1.007940  - symbol: H  # 34    coordinates: [  0.137510030000000,  0.968851740000000,  0.748875940000000 ]    mass: 1.007940  - symbol: H  # 35    coordinates: [  0.862489970000000,  0.468851740000000,  0.751124060000000 ]    mass: 1.007940  - symbol: H  # 36    coordinates: [  0.862489970000000,  0.031148260000000,  0.251124060000000 ]    mass: 1.007940  - symbol: H  # 37    coordinates: [  0.224876000000000,  0.574648510000000,  0.169436240000000 ]    mass: 1.007940  - symbol: H  # 38    coordinates: [  0.224876000000000,  0.925351490000000,  0.669436240000000 ]    mass: 1.007940  - symbol: H  # 39    coordinates: [  0.775124000000000,  0.425351490000000,  0.830563760000000 ]    mass: 1.007940  - symbol: H  # 40    coordinates: [  0.775124000000000,  0.074648510000000,  0.330563760000000 ]    mass: 1.007940  - symbol: O  # 41    coordinates: [  0.690738950000000,  0.672326420000000,  0.144456720000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.690738950000000,  0.827673580000000,  0.644456720000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.309261050000000,  0.327673580000000,  0.855543280000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.309261050000000,  0.172326420000000,  0.355543280000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.642585670000000,  0.936675470000000,  0.042645970000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.642585670000000,  0.563324530000000,  0.542645970000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.357414330000000,  0.063324530000000,  0.957354030000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.357414330000000,  0.436675470000000,  0.457354030000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.911955630000000,  0.886976830000000,  0.183546260000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.911955630000000,  0.613023170000000,  0.683546260000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.088044370000000,  0.113023170000000,  0.816453740000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.088044370000000,  0.386976830000000,  0.316453740000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.157539200000000,  0.846240440000000,  0.047884220000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.157539200000000,  0.653759560000000,  0.547884220000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.842460800000000,  0.153759560000000,  0.952115780000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.842460800000000,  0.346240440000000,  0.452115780000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.164222330000000,  0.688107400000000,  0.894859640000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.164222330000000,  0.811892600000000,  0.394859640000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.835777670000000,  0.311892600000000,  0.105140360000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.835777670000000,  0.188107400000000,  0.605140360000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.913991560000000,  0.840482890000000,  0.870389370000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.913991560000000,  0.659517110000000,  0.370389370000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.086008440000000,  0.159517110000000,  0.129610630000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.086008440000000,  0.340482890000000,  0.629610630000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.443577960000000,  0.833694440000000,  0.387434240000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.443577960000000,  0.666305560000000,  0.887434240000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.556422040000000,  0.166305560000000,  0.612565760000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.556422040000000,  0.333694440000000,  0.112565760000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.439805730000000,  0.910009760000000,  0.210092290000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.439805730000000,  0.589990240000000,  0.710092290000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.560194270000000,  0.089990240000000,  0.789907710000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.560194270000000,  0.410009760000000,  0.289907710000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.644651340000000,  0.037103750000000,  0.379961550000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.644651340000000,  0.462896250000000,  0.879961550000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.355348660000000,  0.962896250000000,  0.620038450000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.355348660000000,  0.537103750000000,  0.120038450000000 ]    mass: 15.999400  - symbol: O  # 77    coordinates: [  0.155676630000000,  0.619818680000000,  0.202867300000000 ]    mass: 15.999400  - symbol: O  # 78    coordinates: [  0.155676630000000,  0.880181320000000,  0.702867300000000 ]    mass: 15.999400  - symbol: O  # 79    coordinates: [  0.844323370000000,  0.380181320000000,  0.797132700000000 ]    mass: 15.999400  - symbol: O  # 80    coordinates: [  0.844323370000000,  0.119818680000000,  0.297132700000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.105123054152586,     0.000000000000000,     0.044843852152605 ] # a*  - [     0.000000000000000,     0.124936502272085,     0.000000000000000 ] # b*  - [     0.000440028068875,     0.000000000000000,     0.080496484775920 ] # c*unit_cell:  lattice:  - [     9.534895560000001,     0.000000000000000,    -0.052121800000000 ] # a  - [     0.000000000000000,     8.004065920000000,     0.000000000000000 ] # b  - [    -5.311802720000000,     0.000000000000000,    12.451939299999999 ] # c  points:  - symbol: Pr # 1    coordinates: [  0.184833560000000,  0.919836340000000,  0.233178430000000 ]    mass: 140.907650    reduced_to: 1  - symbol: Pr # 2    coordinates: [  0.184833560000000,  0.580163660000000,  0.733178430000000 ]    mass: 140.907650    reduced_to: 2  - symbol: Pr # 3    coordinates: [  0.815166440000000,  0.080163660000000,  0.766821570000000 ]    mass: 140.907650    reduced_to: 3  - symbol: Pr # 4    coordinates: [  0.815166440000000,  0.419836340000000,  0.266821570000000 ]    mass: 140.907650    reduced_to: 4  - symbol: Pr # 5    coordinates: [  0.409161240000000,  0.786891090000000,  0.037986430000000 ]    mass: 140.907650    reduced_to: 5  - symbol: Pr # 6    coordinates: [  0.409161240000000,  0.713108910000000,  0.537986430000000 ]    mass: 140.907650    reduced_to: 6  - symbol: Pr # 7    coordinates: [  0.590838760000000,  0.213108910000000,  0.962013570000000 ]    mass: 140.907650    reduced_to: 7  - symbol: Pr # 8    coordinates: [  0.590838760000000,  0.286891090000000,  0.462013570000000 ]    mass: 140.907650    reduced_to: 8  - symbol: P  # 9    coordinates: [  0.768454140000000,  0.805977210000000,  0.100926820000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.768454140000000,  0.694022790000000,  0.600926820000000 ]    mass: 30.973762    reduced_to: 10  - symbol: P  # 11    coordinates: [  0.231545860000000,  0.194022790000000,  0.899073180000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.231545860000000,  0.305977210000000,  0.399073180000000 ]    mass: 30.973762    reduced_to: 12  - symbol: P  # 13    coordinates: [  0.053716880000000,  0.748682620000000,  0.946254720000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.053716880000000,  0.751317380000000,  0.446254720000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 15    coordinates: [  0.946283120000000,  0.251317380000000,  0.053745280000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 16    coordinates: [  0.946283120000000,  0.248682620000000,  0.553745280000000 ]    mass: 30.973762    reduced_to: 16  - symbol: P  # 17    coordinates: [  0.547471280000000,  0.883004590000000,  0.329597630000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.547471280000000,  0.616995410000000,  0.829597630000000 ]    mass: 30.973762    reduced_to: 18  - symbol: P  # 19    coordinates: [  0.452528720000000,  0.116995410000000,  0.670402370000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 20    coordinates: [  0.452528720000000,  0.383004590000000,  0.170402370000000 ]    mass: 30.973762    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.810991160000000,  0.728509510000000,  0.023052000000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.810991160000000,  0.771490490000000,  0.523052000000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 23    coordinates: [  0.189008840000000,  0.271490490000000,  0.976948000000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.189008840000000,  0.228509510000000,  0.476948000000000 ]    mass: 1.007940    reduced_to: 24  - symbol: H  # 25    coordinates: [  0.000566350000000,  0.605316560000000,  0.981568380000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.000566350000000,  0.894683440000000,  0.481568380000000 ]    mass: 1.007940    reduced_to: 26  - symbol: H  # 27    coordinates: [  0.999433650000000,  0.394683440000000,  0.018431620000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.999433650000000,  0.105316560000000,  0.518431620000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 29    coordinates: [  0.648706040000000,  0.750924090000000,  0.335568510000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 30    coordinates: [  0.648706040000000,  0.749075910000000,  0.835568510000000 ]    mass: 1.007940    reduced_to: 30  - symbol: H  # 31    coordinates: [  0.351293960000000,  0.249075910000000,  0.664431490000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.351293960000000,  0.250924090000000,  0.164431490000000 ]    mass: 1.007940    reduced_to: 32  - symbol: H  # 33    coordinates: [  0.137510030000000,  0.531148260000000,  0.248875940000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 34    coordinates: [  0.137510030000000,  0.968851740000000,  0.748875940000000 ]    mass: 1.007940    reduced_to: 34  - symbol: H  # 35    coordinates: [  0.862489970000000,  0.468851740000000,  0.751124060000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 36    coordinates: [  0.862489970000000,  0.031148260000000,  0.251124060000000 ]    mass: 1.007940    reduced_to: 36  - symbol: H  # 37    coordinates: [  0.224876000000000,  0.574648510000000,  0.169436240000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 38    coordinates: [  0.224876000000000,  0.925351490000000,  0.669436240000000 ]    mass: 1.007940    reduced_to: 38  - symbol: H  # 39    coordinates: [  0.775124000000000,  0.425351490000000,  0.830563760000000 ]    mass: 1.007940    reduced_to: 39  - symbol: H  # 40    coordinates: [  0.775124000000000,  0.074648510000000,  0.330563760000000 ]    mass: 1.007940    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.690738950000000,  0.672326420000000,  0.144456720000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.690738950000000,  0.827673580000000,  0.644456720000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.309261050000000,  0.327673580000000,  0.855543280000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.309261050000000,  0.172326420000000,  0.355543280000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.642585670000000,  0.936675470000000,  0.042645970000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.642585670000000,  0.563324530000000,  0.542645970000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.357414330000000,  0.063324530000000,  0.957354030000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.357414330000000,  0.436675470000000,  0.457354030000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.911955630000000,  0.886976830000000,  0.183546260000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.911955630000000,  0.613023170000000,  0.683546260000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.088044370000000,  0.113023170000000,  0.816453740000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.088044370000000,  0.386976830000000,  0.316453740000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.157539200000000,  0.846240440000000,  0.047884220000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.157539200000000,  0.653759560000000,  0.547884220000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.842460800000000,  0.153759560000000,  0.952115780000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.842460800000000,  0.346240440000000,  0.452115780000000 ]    mass: 15.999400    reduced_to: 56  - 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