# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6978f7c3-7ba3-4d6a-8918-d23ac7074810/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 Ba3P4 / Fdd2 (43) / materials id 14289](https://mdr.nims.go.jp/datasets/39c521df-820e-4149-8235-b922f1c1337a)

## 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: "Fdd2"  number: 43  Hall_symbol: "F 2 -2d"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     0.000000000000000,     9.008068845000000,     3.081669310000000 ] # a  - [     7.385049760000000,     0.000000000000000,     3.081669310000000 ] # b  - [     7.385049760000000,     9.008068845000000,     0.000000000000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.075073370000000,  0.912567270000000,  0.431672790000000 ]    mass: 30.973762  - symbol: P  # 2    coordinates: [  0.912567270000000,  0.075073370000000,  0.580686570000000 ]    mass: 30.973762  - symbol: P  # 3    coordinates: [  0.669313430000000,  0.818327210000000,  0.337432730000000 ]    mass: 30.973762  - symbol: P  # 4    coordinates: [  0.818327210000000,  0.669313430000000,  0.174926630000000 ]    mass: 30.973762  - symbol: P  # 5    coordinates: [  0.539624520000000,  0.002993600000000,  0.803478480000000 ]    mass: 30.973762  - symbol: P  # 6    coordinates: [  0.002993600000000,  0.539624520000000,  0.653903400000000 ]    mass: 30.973762  - symbol: P  # 7    coordinates: [  0.446521520000000,  0.596096600000000,  0.710375480000000 ]    mass: 30.973762  - symbol: P  # 8    coordinates: [  0.596096600000000,  0.446521520000000,  0.247006400000000 ]    mass: 30.973762  - symbol: Ba # 9    coordinates: [  0.582302990000000,  0.933161610000000,  0.078326810000000 ]    mass: 137.327000  - symbol: Ba # 10    coordinates: [  0.933161610000000,  0.582302990000000,  0.406208590000000 ]    mass: 137.327000  - symbol: Ba # 11    coordinates: [  0.843791410000000,  0.171673190000000,  0.316838390000000 ]    mass: 137.327000  - symbol: Ba # 12    coordinates: [  0.171673190000000,  0.843791410000000,  0.667697010000000 ]    mass: 137.327000  - symbol: Ba # 13    coordinates: [  0.501636630000000,  0.501636630000000,  0.998363370000000 ]    mass: 137.327000  - symbol: Ba # 14    coordinates: [  0.251636630000000,  0.251636630000000,  0.748363370000000 ]    mass: 137.327000  reciprocal_lattice: # without 2pi  - [    -0.067704350850576,     0.055505792484871,     0.162249725620300 ] # a*  - [     0.067704350850576,    -0.055505792484871,     0.162249725620300 ] # b*  - [     0.067704350850576,     0.055505792484871,    -0.162249725620300 ] # c*unit_cell:  lattice:  - [    14.770099520000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    18.016137690000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.163338620000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.672120030000000,  0.253373080000000,  0.493820320000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.827879970000000,  0.246626920000000,  0.493820320000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.577879970000000,  0.003373080000000,  0.243820320000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.922120030000000,  0.496626920000000,  0.243820320000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 5    coordinates: [  0.903236040000000,  0.171551500000000,  0.271309060000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.596763960000000,  0.328448500000000,  0.271309060000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 7    coordinates: [  0.653236040000000,  0.078448500000000,  0.021309060000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 8    coordinates: [  0.846763960000000,  0.421551500000000,  0.021309060000000 ]    mass: 30.973762    reduced_to: 8  - symbol: P  # 9    coordinates: [  0.672120030000000,  0.753373080000000,  0.993820320000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 10    coordinates: [  0.827879970000000,  0.746626920000000,  0.993820320000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 11    coordinates: [  0.577879970000000,  0.503373080000000,  0.743820320000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 12    coordinates: [  0.922120030000000,  0.996626920000000,  0.743820320000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 13    coordinates: [  0.903236040000000,  0.671551500000000,  0.771309060000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 14    coordinates: [  0.596763960000000,  0.828448500000000,  0.771309060000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 15    coordinates: [  0.653236040000000,  0.578448500000000,  0.521309060000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 16    coordinates: [  0.846763960000000,  0.921551500000000,  0.521309060000000 ]    mass: 30.973762    reduced_to: 8  - symbol: P  # 17    coordinates: [  0.172120030000000,  0.253373080000000,  0.993820320000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 18    coordinates: [  0.327879970000000,  0.246626920000000,  0.993820320000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 19    coordinates: [  0.077879970000000,  0.003373080000000,  0.743820320000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 20    coordinates: [  0.422120030000000,  0.496626920000000,  0.743820320000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 21    coordinates: [  0.403236040000000,  0.171551500000000,  0.771309060000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 22    coordinates: [  0.096763960000000,  0.328448500000000,  0.771309060000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 23    coordinates: [  0.153236040000000,  0.078448500000000,  0.521309060000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 24    coordinates: [  0.346763960000000,  0.421551500000000,  0.521309060000000 ]    mass: 30.973762    reduced_to: 8  - symbol: P  # 25    coordinates: [  0.172120030000000,  0.753373080000000,  0.493820320000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 26    coordinates: [  0.327879970000000,  0.746626920000000,  0.493820320000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 27    coordinates: [  0.077879970000000,  0.503373080000000,  0.243820320000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 28    coordinates: [  0.422120030000000,  0.996626920000000,  0.243820320000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 29    coordinates: [  0.403236040000000,  0.671551500000000,  0.271309060000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 30    coordinates: [  0.096763960000000,  0.828448500000000,  0.271309060000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 31    coordinates: [  0.153236040000000,  0.578448500000000,  0.021309060000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 32    coordinates: [  0.346763960000000,  0.921551500000000,  0.021309060000000 ]    mass: 30.973762    reduced_to: 8  - symbol: Ba # 33    coordinates: [  0.505744210000000,  0.330314900000000,  0.757732300000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 34    coordinates: [  0.994255790000000,  0.169685100000000,  0.757732300000000 ]    mass: 137.327000    reduced_to: 34  - symbol: Ba # 35    coordinates: [  0.744255790000000,  0.080314900000000,  0.507732300000000 ]    mass: 137.327000    reduced_to: 35  - symbol: Ba # 36    coordinates: [  0.755744210000000,  0.419685100000000,  0.507732300000000 ]    mass: 137.327000    reduced_to: 36  - symbol: Ba # 37    coordinates: [  0.750000000000000,  0.250000000000000,  0.001636630000000 ]    mass: 137.327000    reduced_to: 37  - symbol: Ba # 38    coordinates: [  0.500000000000000,  0.500000000000000,  0.251636630000000 ]    mass: 137.327000    reduced_to: 38  - symbol: Ba # 39    coordinates: [  0.505744210000000,  0.830314900000000,  0.257732300000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 40    coordinates: [  0.994255790000000,  0.669685100000000,  0.257732300000000 ]    mass: 137.327000    reduced_to: 34  - symbol: Ba # 41    coordinates: [  0.744255790000000,  0.580314900000000,  0.007732300000000 ]    mass: 137.327000    reduced_to: 35  - symbol: Ba # 42    coordinates: [  0.755744210000000,  0.919685100000000,  0.007732300000000 ]    mass: 137.327000    reduced_to: 36  - symbol: Ba # 43    coordinates: [  0.750000000000000,  0.750000000000000,  0.501636630000000 ]    mass: 137.327000    reduced_to: 37  - symbol: Ba # 44    coordinates: [  0.500000000000000,  0.000000000000000,  0.751636630000000 ]    mass: 137.327000    reduced_to: 38  - symbol: Ba # 45    coordinates: [  0.005744210000000,  0.330314900000000,  0.257732300000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 46    coordinates: [  0.494255790000000,  0.169685100000000,  0.257732300000000 ]    mass: 137.327000    reduced_to: 34  - symbol: Ba # 47    coordinates: [  0.244255790000000,  0.080314900000000,  0.007732300000000 ]    mass: 137.327000    reduced_to: 35  - symbol: Ba # 48    coordinates: [  0.255744210000000,  0.419685100000000,  0.007732300000000 ]    mass: 137.327000    reduced_to: 36  - symbol: Ba # 49    coordinates: [  0.250000000000000,  0.250000000000000,  0.501636630000000 ]    mass: 137.327000    reduced_to: 37  - symbol: Ba # 50    coordinates: [  0.000000000000000,  0.500000000000000,  0.751636630000000 ]    mass: 137.327000    reduced_to: 38  - symbol: Ba # 51    coordinates: [  0.005744210000000,  0.830314900000000,  0.757732300000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 52    coordinates: [  0.494255790000000,  0.669685100000000,  0.757732300000000 ]    mass: 137.327000    reduced_to: 34  - symbol: Ba # 53    coordinates: [  0.244255790000000,  0.580314900000000,  0.507732300000000 ]    mass: 137.327000    reduced_to: 35  - symbol: Ba # 54    coordinates: [  0.255744210000000,  0.919685100000000,  0.507732300000000 ]    mass: 137.327000    reduced_to: 36  - symbol: Ba # 55    coordinates: [  0.250000000000000,  0.750000000000000,  0.001636630000000 ]    mass: 137.327000    reduced_to: 37  - symbol: Ba # 56    coordinates: [  0.000000000000000,  0.000000000000000,  0.251636630000000 ]    mass: 137.327000    reduced_to: 38supercell:  lattice:  - [    14.770099520000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    18.016137690000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.326677240000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.672120030000000,  0.253373080000000,  0.246910160000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.672120030000000,  0.253373080000000,  0.746910160000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 3    coordinates: [  0.827879970000000,  0.246626920000000,  0.246910160000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.827879970000000,  0.246626920000000,  0.746910160000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 5    coordinates: [  0.577879970000000,  0.003373080000000,  0.121910160000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.577879970000000,  0.003373080000000,  0.621910160000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 7    coordinates: [  0.922120030000000,  0.496626920000000,  0.121910160000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 8    coordinates: [  0.922120030000000,  0.496626920000000,  0.621910160000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 9    coordinates: [  0.903236040000000,  0.171551500000000,  0.135654530000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.903236040000000,  0.171551500000000,  0.635654530000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 11    coordinates: [  0.596763960000000,  0.328448500000000,  0.135654530000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.596763960000000,  0.328448500000000,  0.635654530000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 13    coordinates: [  0.653236040000000,  0.078448500000000,  0.010654530000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.653236040000000,  0.078448500000000,  0.510654530000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 15    coordinates: [  0.846763960000000,  0.421551500000000,  0.010654530000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 16    coordinates: [  0.846763960000000,  0.421551500000000,  0.510654530000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 17    coordinates: [  0.672120030000000,  0.753373080000000,  0.496910160000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 18    coordinates: [  0.672120030000000,  0.753373080000000,  0.996910160000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 19    coordinates: [  0.827879970000000,  0.746626920000000,  0.496910160000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 20    coordinates: [  0.827879970000000,  0.746626920000000,  0.996910160000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 21    coordinates: [  0.577879970000000,  0.503373080000000,  0.371910160000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 22    coordinates: [  0.577879970000000,  0.503373080000000,  0.871910160000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 23    coordinates: [  0.922120030000000,  0.996626920000000,  0.371910160000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 24    coordinates: [  0.922120030000000,  0.996626920000000,  0.871910160000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 25    coordinates: [  0.903236040000000,  0.671551500000000,  0.385654530000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 26    coordinates: [  0.903236040000000,  0.671551500000000,  0.885654530000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 27    coordinates: [  0.596763960000000,  0.828448500000000,  0.385654530000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 28    coordinates: [  0.596763960000000,  0.828448500000000,  0.885654530000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 29    coordinates: [  0.653236040000000,  0.578448500000000,  0.260654530000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 30    coordinates: [  0.653236040000000,  0.578448500000000,  0.760654530000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 31    coordinates: [  0.846763960000000,  0.921551500000000,  0.260654530000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 32    coordinates: [  0.846763960000000,  0.921551500000000,  0.760654530000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 33    coordinates: [  0.172120030000000,  0.253373080000000,  0.496910160000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 34    coordinates: [  0.172120030000000,  0.253373080000000,  0.996910160000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 35    coordinates: [  0.327879970000000,  0.246626920000000,  0.496910160000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 36    coordinates: [  0.327879970000000,  0.246626920000000,  0.996910160000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 37    coordinates: [  0.077879970000000,  0.003373080000000,  0.371910160000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 38    coordinates: [  0.077879970000000,  0.003373080000000,  0.871910160000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 39    coordinates: [  0.422120030000000,  0.496626920000000,  0.371910160000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 40    coordinates: [  0.422120030000000,  0.496626920000000,  0.871910160000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 41    coordinates: [  0.403236040000000,  0.171551500000000,  0.385654530000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 42    coordinates: [  0.403236040000000,  0.171551500000000,  0.885654530000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 43    coordinates: [  0.096763960000000,  0.328448500000000,  0.385654530000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 44    coordinates: [  0.096763960000000,  0.328448500000000,  0.885654530000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 45    coordinates: [  0.153236040000000,  0.078448500000000,  0.260654530000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 46    coordinates: [  0.153236040000000,  0.078448500000000,  0.760654530000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 47    coordinates: [  0.346763960000000,  0.421551500000000,  0.260654530000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 48    coordinates: [  0.346763960000000,  0.421551500000000,  0.760654530000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 49    coordinates: [  0.172120030000000,  0.753373080000000,  0.246910160000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 50    coordinates: [  0.172120030000000,  0.753373080000000,  0.746910160000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 51    coordinates: [  0.327879970000000,  0.746626920000000,  0.246910160000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 52    coordinates: [  0.327879970000000,  0.746626920000000,  0.746910160000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 53    coordinates: [  0.077879970000000,  0.503373080000000,  0.121910160000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 54    coordinates: [  0.077879970000000,  0.503373080000000,  0.621910160000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 55    coordinates: [  0.422120030000000,  0.996626920000000,  0.121910160000000 ]    mass: 30.973762    reduced_to: 7  - 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