# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5d49804a-fe46-407f-a1ea-0c129c1a1c78/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 SnP2O7 / P2_1/c (14) / materials id 766434](https://mdr.nims.go.jp/datasets/a09a4da2-b5c3-407a-810f-2e60b61ca39b)

## 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,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     8.247471120000000,     0.000000000000000,     0.004029840000000 ] # a  - [     0.000000000000000,     5.227801080000000,     0.000000000000000 ] # b  - [    -4.409348070000000,     0.000000000000000,    12.743298350000000 ] # c  points:  - symbol: Sn # 1    coordinates: [  0.268286350000000,  0.252497610000000,  0.353202850000000 ]    mass: 118.710000  - symbol: Sn # 2    coordinates: [  0.268286350000000,  0.247502390000000,  0.853202850000000 ]    mass: 118.710000  - symbol: Sn # 3    coordinates: [  0.731713650000000,  0.752497610000000,  0.146797150000000 ]    mass: 118.710000  - symbol: Sn # 4    coordinates: [  0.731713650000000,  0.747502390000000,  0.646797150000000 ]    mass: 118.710000  - symbol: P  # 5    coordinates: [  0.825582720000000,  0.227560810000000,  0.800934920000000 ]    mass: 30.973762  - symbol: P  # 6    coordinates: [  0.699284080000000,  0.241305280000000,  0.980340520000000 ]    mass: 30.973762  - symbol: P  # 7    coordinates: [  0.300715920000000,  0.741305280000000,  0.519659480000000 ]    mass: 30.973762  - symbol: P  # 8    coordinates: [  0.174417280000000,  0.727560810000000,  0.699065080000000 ]    mass: 30.973762  - symbol: P  # 9    coordinates: [  0.825582720000000,  0.272439190000000,  0.300934920000000 ]    mass: 30.973762  - symbol: P  # 10    coordinates: [  0.699284080000000,  0.258694720000000,  0.480340520000000 ]    mass: 30.973762  - symbol: P  # 11    coordinates: [  0.300715920000000,  0.758694720000000,  0.019659480000000 ]    mass: 30.973762  - symbol: P  # 12    coordinates: [  0.174417280000000,  0.772439190000000,  0.199065080000000 ]    mass: 30.973762  - symbol: O  # 13    coordinates: [  0.740721310000000,  0.965123410000000,  0.773446110000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.836081440000000,  0.276824060000000,  0.920092940000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.714410660000000,  0.438075240000000,  0.733685980000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.474377370000000,  0.807471520000000,  0.598537660000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.711345710000000,  0.961803570000000,  0.015861680000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.288654290000000,  0.461803570000000,  0.484138320000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.525622630000000,  0.307471520000000,  0.901462340000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.238322930000000,  0.923454390000000,  0.427527240000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.991440000000000,  0.770342180000000,  0.199190430000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.285589340000000,  0.938075240000000,  0.766314020000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.163918560000000,  0.776824060000000,  0.579907060000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.259278690000000,  0.465123410000000,  0.726553890000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.008560000000000,  0.270342180000000,  0.300809570000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.761677070000000,  0.423454390000000,  0.072472760000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.238322930000000,  0.576545610000000,  0.927527240000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.991440000000000,  0.729657820000000,  0.699190430000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.740721310000000,  0.534876590000000,  0.273446110000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.836081440000000,  0.223175940000000,  0.420092940000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.714410660000000,  0.061924760000000,  0.233685980000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.008560000000000,  0.229657820000000,  0.800809570000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.761677070000000,  0.076545610000000,  0.572472760000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.474377370000000,  0.692528480000000,  0.098537660000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.711345710000000,  0.538196430000000,  0.515861680000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.288654290000000,  0.038196430000000,  0.984138320000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.525622630000000,  0.192528480000000,  0.401462340000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.285589340000000,  0.561924760000000,  0.266314020000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.163918560000000,  0.723175940000000,  0.079907060000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.259278690000000,  0.034876590000000,  0.226553890000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.121228792046026,     0.000000000000000,     0.041946749228906 ] # a*  - [     0.000000000000000,     0.191285013468799,     0.000000000000000 ] # b*  - [    -0.000038336435507,     0.000000000000000,     0.078459354387798 ] # c*unit_cell:  lattice:  - [     8.247471120000000,     0.000000000000000,     0.004029840000000 ] # a  - [     0.000000000000000,     5.227801080000000,     0.000000000000000 ] # b  - [    -4.409348070000000,     0.000000000000000,    12.743298350000000 ] # c  points:  - symbol: Sn # 1    coordinates: [  0.268286350000000,  0.252497610000000,  0.353202850000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 2    coordinates: [  0.268286350000000,  0.247502390000000,  0.853202850000000 ]    mass: 118.710000    reduced_to: 2  - symbol: Sn # 3    coordinates: [  0.731713650000000,  0.752497610000000,  0.146797150000000 ]    mass: 118.710000    reduced_to: 3  - symbol: Sn # 4    coordinates: [  0.731713650000000,  0.747502390000000,  0.646797150000000 ]    mass: 118.710000    reduced_to: 4  - symbol: P  # 5    coordinates: [  0.825582720000000,  0.227560810000000,  0.800934920000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.699284080000000,  0.241305280000000,  0.980340520000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 7    coordinates: [  0.300715920000000,  0.741305280000000,  0.519659480000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 8    coordinates: [  0.174417280000000,  0.727560810000000,  0.699065080000000 ]    mass: 30.973762    reduced_to: 8  - symbol: P  # 9    coordinates: [  0.825582720000000,  0.272439190000000,  0.300934920000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.699284080000000,  0.258694720000000,  0.480340520000000 ]    mass: 30.973762    reduced_to: 10  - symbol: P  # 11    coordinates: [  0.300715920000000,  0.758694720000000,  0.019659480000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.174417280000000,  0.772439190000000,  0.199065080000000 ]    mass: 30.973762    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.740721310000000,  0.965123410000000,  0.773446110000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.836081440000000,  0.276824060000000,  0.920092940000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.714410660000000,  0.438075240000000,  0.733685980000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.474377370000000,  0.807471520000000,  0.598537660000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.711345710000000,  0.961803570000000,  0.015861680000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.288654290000000,  0.461803570000000,  0.484138320000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.525622630000000,  0.307471520000000,  0.901462340000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.238322930000000,  0.923454390000000,  0.427527240000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.991440000000000,  0.770342180000000,  0.199190430000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.285589340000000,  0.938075240000000,  0.766314020000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.163918560000000,  0.776824060000000,  0.579907060000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.259278690000000,  0.465123410000000,  0.726553890000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.008560000000000,  0.270342180000000,  0.300809570000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.761677070000000,  0.423454390000000,  0.072472760000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.238322930000000,  0.576545610000000,  0.927527240000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.991440000000000,  0.729657820000000,  0.699190430000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.740721310000000,  0.534876590000000,  0.273446110000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.836081440000000,  0.223175940000000,  0.420092940000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.714410660000000,  0.061924760000000,  0.233685980000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.008560000000000,  0.229657820000000,  0.800809570000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.761677070000000,  0.076545610000000,  0.572472760000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.474377370000000,  0.692528480000000,  0.098537660000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.711345710000000,  0.538196430000000,  0.515861680000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.288654290000000,  0.038196430000000,  0.984138320000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.525622630000000,  0.192528480000000,  0.401462340000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.285589340000000,  0.561924760000000,  0.266314020000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.163918560000000,  0.723175940000000,  0.079907060000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.259278690000000,  0.034876590000000,  0.226553890000000 ]    mass: 15.999400    reduced_to: 40supercell:  lattice:  - [     8.247471120000000,     0.000000000000000,     0.004029840000000 ] # a  - [     0.000000000000000,    10.455602160000000,     0.000000000000000 ] # b  - [    -4.409348070000000,     0.000000000000000,    12.743298350000000 ] # c  points:  - symbol: Sn # 1    coordinates: [  0.268286350000000,  0.126248805000000,  0.353202850000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 2    coordinates: [  0.268286350000000,  0.626248805000000,  0.353202850000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 3    coordinates: [  0.268286350000000,  0.123751195000000,  0.853202850000000 ]    mass: 118.710000    reduced_to: 3  - symbol: Sn # 4    coordinates: [  0.268286350000000,  0.623751195000000,  0.853202850000000 ]    mass: 118.710000    reduced_to: 3  - symbol: Sn # 5    coordinates: [  0.731713650000000,  0.376248805000000,  0.146797150000000 ]    mass: 118.710000    reduced_to: 5  - symbol: Sn # 6    coordinates: [  0.731713650000000,  0.876248805000000,  0.146797150000000 ]    mass: 118.710000    reduced_to: 5  - symbol: Sn # 7    coordinates: [  0.731713650000000,  0.373751195000000,  0.646797150000000 ]    mass: 118.710000    reduced_to: 7  - symbol: Sn # 8    coordinates: [  0.731713650000000,  0.873751195000000,  0.646797150000000 ]    mass: 118.710000    reduced_to: 7  - symbol: P  # 9    coordinates: [  0.825582720000000,  0.113780405000000,  0.800934920000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.825582720000000,  0.613780405000000,  0.800934920000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 11    coordinates: [  0.699284080000000,  0.120652640000000,  0.980340520000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.699284080000000,  0.620652640000000,  0.980340520000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 13    coordinates: [  0.300715920000000,  0.370652640000000,  0.519659480000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.300715920000000,  0.870652640000000,  0.519659480000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 15    coordinates: [  0.174417280000000,  0.363780405000000,  0.699065080000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 16    coordinates: [  0.174417280000000,  0.863780405000000,  0.699065080000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 17    coordinates: [  0.825582720000000,  0.136219595000000,  0.300934920000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.825582720000000,  0.636219595000000,  0.300934920000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 19    coordinates: [  0.699284080000000,  0.129347360000000,  0.480340520000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 20    coordinates: [  0.699284080000000,  0.629347360000000,  0.480340520000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 21    coordinates: [  0.300715920000000,  0.379347360000000,  0.019659480000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.300715920000000,  0.879347360000000,  0.019659480000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 23    coordinates: [  0.174417280000000,  0.386219595000000,  0.199065080000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 24    coordinates: [  0.174417280000000,  0.886219595000000,  0.199065080000000 ]    mass: 30.973762    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.740721310000000,  0.482561705000000,  0.773446110000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.740721310000000,  0.982561705000000,  0.773446110000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.836081440000000,  0.138412030000000,  0.920092940000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.836081440000000,  0.638412030000000,  0.920092940000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.714410660000000,  0.219037620000000,  0.733685980000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.714410660000000,  0.719037620000000,  0.733685980000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.474377370000000,  0.403735760000000,  0.598537660000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.474377370000000,  0.903735760000000,  0.598537660000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.711345710000000,  0.480901785000000,  0.015861680000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.711345710000000,  0.980901785000000,  0.015861680000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.288654290000000,  0.230901785000000,  0.484138320000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.288654290000000,  0.730901785000000,  0.484138320000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.525622630000000,  0.153735760000000,  0.901462340000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.525622630000000,  0.653735760000000,  0.901462340000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.238322930000000,  0.461727195000000,  0.427527240000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.238322930000000,  0.961727195000000,  0.427527240000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.991440000000000,  0.385171090000000,  0.199190430000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.991440000000000,  0.885171090000000,  0.199190430000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.285589340000000,  0.469037620000000,  0.766314020000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.285589340000000,  0.969037620000000,  0.766314020000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.163918560000000,  0.388412030000000,  0.579907060000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.163918560000000,  0.888412030000000,  0.579907060000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.259278690000000,  0.232561705000000,  0.726553890000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.259278690000000,  0.732561705000000,  0.726553890000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.008560000000000,  0.135171090000000,  0.300809570000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.008560000000000,  0.635171090000000,  0.300809570000000 ]    mass: 15.999400    reduced_to: 49  - 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