# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/772b9928-20fc-4a6b-8e8a-cdd4ffb83cb3/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 Pr2Se2O / P2_1/c (14) / materials id 10925](https://mdr.nims.go.jp/datasets/7a998964-5934-4d8a-877c-c1d7283e8d92) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 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, 2 ]primitive_cell: lattice: - [ 8.805533560000001, 0.000000000000000, -0.028527800000000 ] # a - [ 0.000000000000000, 7.309382350000000, 0.000000000000000 ] # b - [ -1.258865140000000, 0.000000000000000, 7.215511470000000 ] # c points: - symbol: O # 1 coordinates: [ 0.614219070000000, 0.915113440000000, 0.149799120000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.614219070000000, 0.584886560000000, 0.649799120000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.385780930000000, 0.084886560000000, 0.850200880000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.385780930000000, 0.415113440000000, 0.350200880000000 ] mass: 15.999400 - symbol: Se # 5 coordinates: [ 0.078021390000000, 0.278584080000000, 0.528517140000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.680906920000000, 0.372169050000000, 0.068166140000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.319093080000000, 0.627830950000000, 0.931833860000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.680906920000000, 0.127830950000000, 0.568166140000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.921978610000000, 0.778584080000000, 0.971482860000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.921978610000000, 0.721415920000000, 0.471482860000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.078021390000000, 0.221415920000000, 0.028517140000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.319093080000000, 0.872169050000000, 0.431833860000000 ] mass: 78.960000 - symbol: Pr # 13 coordinates: [ 0.141301300000000, 0.946864660000000, 0.753249820000000 ] mass: 140.907650 - symbol: Pr # 14 coordinates: [ 0.858698700000000, 0.446864660000000, 0.746750180000000 ] mass: 140.907650 - symbol: Pr # 15 coordinates: [ 0.858698700000000, 0.053135340000000, 0.246750180000000 ] mass: 140.907650 - symbol: Pr # 16 coordinates: [ 0.141301300000000, 0.553135340000000, 0.253249820000000 ] mass: 140.907650 - symbol: Pr # 17 coordinates: [ 0.574747310000000, 0.852068660000000, 0.825989550000000 ] mass: 140.907650 - symbol: Pr # 18 coordinates: [ 0.425252690000000, 0.352068660000000, 0.674010450000000 ] mass: 140.907650 - symbol: Pr # 19 coordinates: [ 0.425252690000000, 0.147931340000000, 0.174010450000000 ] mass: 140.907650 - symbol: Pr # 20 coordinates: [ 0.574747310000000, 0.647931340000000, 0.325989550000000 ] mass: 140.907650 reciprocal_lattice: # without 2pi - [ 0.113629178990514, 0.000000000000000, 0.019824486859000 ] # a* - [ 0.000000000000000, 0.136810465250870, 0.000000000000000 ] # b* - [ 0.000449253044068, 0.000000000000000, 0.138668693571658 ] # c*unit_cell: lattice: - [ 8.805533560000001, 0.000000000000000, -0.028527800000000 ] # a - [ 0.000000000000000, 7.309382350000000, 0.000000000000000 ] # b - [ -1.258865140000000, 0.000000000000000, 7.215511470000000 ] # c points: - symbol: O # 1 coordinates: [ 0.614219070000000, 0.915113440000000, 0.149799120000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.614219070000000, 0.584886560000000, 0.649799120000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.385780930000000, 0.084886560000000, 0.850200880000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.385780930000000, 0.415113440000000, 0.350200880000000 ] mass: 15.999400 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.078021390000000, 0.278584080000000, 0.528517140000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.680906920000000, 0.372169050000000, 0.068166140000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.319093080000000, 0.627830950000000, 0.931833860000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.680906920000000, 0.127830950000000, 0.568166140000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.921978610000000, 0.778584080000000, 0.971482860000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.921978610000000, 0.721415920000000, 0.471482860000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.078021390000000, 0.221415920000000, 0.028517140000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.319093080000000, 0.872169050000000, 0.431833860000000 ] mass: 78.960000 reduced_to: 12 - symbol: Pr # 13 coordinates: [ 0.141301300000000, 0.946864660000000, 0.753249820000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 14 coordinates: [ 0.858698700000000, 0.446864660000000, 0.746750180000000 ] mass: 140.907650 reduced_to: 14 - symbol: Pr # 15 coordinates: [ 0.858698700000000, 0.053135340000000, 0.246750180000000 ] mass: 140.907650 reduced_to: 15 - symbol: Pr # 16 coordinates: [ 0.141301300000000, 0.553135340000000, 0.253249820000000 ] mass: 140.907650 reduced_to: 16 - symbol: Pr # 17 coordinates: [ 0.574747310000000, 0.852068660000000, 0.825989550000000 ] mass: 140.907650 reduced_to: 17 - symbol: Pr # 18 coordinates: [ 0.425252690000000, 0.352068660000000, 0.674010450000000 ] mass: 140.907650 reduced_to: 18 - symbol: Pr # 19 coordinates: [ 0.425252690000000, 0.147931340000000, 0.174010450000000 ] mass: 140.907650 reduced_to: 19 - symbol: Pr # 20 coordinates: [ 0.574747310000000, 0.647931340000000, 0.325989550000000 ] mass: 140.907650 reduced_to: 20supercell: lattice: - [ 8.805533560000001, 0.000000000000000, -0.028527800000000 ] # a - [ 0.000000000000000, 14.618764700000000, 0.000000000000000 ] # b - [ -2.517730280000000, 0.000000000000000, 14.431022940000000 ] # c points: - symbol: O # 1 coordinates: [ 0.614219070000000, 0.457556720000000, 0.074899560000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.614219070000000, 0.957556720000000, 0.074899560000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.614219070000000, 0.457556720000000, 0.574899560000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.614219070000000, 0.957556720000000, 0.574899560000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.614219070000000, 0.292443280000000, 0.324899560000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.614219070000000, 0.792443280000000, 0.324899560000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.614219070000000, 0.292443280000000, 0.824899560000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.614219070000000, 0.792443280000000, 0.824899560000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.385780930000000, 0.042443280000000, 0.425100440000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.385780930000000, 0.542443280000000, 0.425100440000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.385780930000000, 0.042443280000000, 0.925100440000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.385780930000000, 0.542443280000000, 0.925100440000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.385780930000000, 0.207556720000000, 0.175100440000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.385780930000000, 0.707556720000000, 0.175100440000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.385780930000000, 0.207556720000000, 0.675100440000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.385780930000000, 0.707556720000000, 0.675100440000000 ] mass: 15.999400 reduced_to: 13 - symbol: Se # 17 coordinates: [ 0.078021390000000, 0.139292040000000, 0.264258570000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.078021390000000, 0.639292040000000, 0.264258570000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.078021390000000, 0.139292040000000, 0.764258570000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 20 coordinates: [ 0.078021390000000, 0.639292040000000, 0.764258570000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 21 coordinates: [ 0.680906920000000, 0.186084525000000, 0.034083070000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.680906920000000, 0.686084525000000, 0.034083070000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.680906920000000, 0.186084525000000, 0.534083070000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 24 coordinates: [ 0.680906920000000, 0.686084525000000, 0.534083070000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 25 coordinates: [ 0.319093080000000, 0.313915475000000, 0.465916930000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.319093080000000, 0.813915475000000, 0.465916930000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.319093080000000, 0.313915475000000, 0.965916930000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.319093080000000, 0.813915475000000, 0.965916930000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.680906920000000, 0.063915475000000, 0.284083070000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.680906920000000, 0.563915475000000, 0.284083070000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.680906920000000, 0.063915475000000, 0.784083070000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 32 coordinates: [ 0.680906920000000, 0.563915475000000, 0.784083070000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 33 coordinates: [ 0.921978610000000, 0.389292040000000, 0.485741430000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.921978610000000, 0.889292040000000, 0.485741430000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.921978610000000, 0.389292040000000, 0.985741430000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.921978610000000, 0.889292040000000, 0.985741430000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.921978610000000, 0.360707960000000, 0.235741430000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.921978610000000, 0.860707960000000, 0.235741430000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.921978610000000, 0.360707960000000, 0.735741430000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.921978610000000, 0.860707960000000, 0.735741430000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.078021390000000, 0.110707960000000, 0.014258570000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.078021390000000, 0.610707960000000, 0.014258570000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.078021390000000, 0.110707960000000, 0.514258570000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.078021390000000, 0.610707960000000, 0.514258570000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.319093080000000, 0.436084525000000, 0.215916930000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.319093080000000, 0.936084525000000, 0.215916930000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.319093080000000, 0.436084525000000, 0.715916930000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 48 coordinates: [ 0.319093080000000, 0.936084525000000, 0.715916930000000 ] mass: 78.960000 reduced_to: 45 - symbol: Pr # 49 coordinates: [ 0.141301300000000, 0.473432330000000, 0.376624910000000 ] mass: 140.907650 reduced_to: 49 - symbol: Pr # 50 coordinates: [ 0.141301300000000, 0.973432330000000, 0.376624910000000 ] mass: 140.907650 reduced_to: 49 - symbol: Pr # 51 coordinates: [ 0.141301300000000, 0.473432330000000, 0.876624910000000 ] mass: 140.907650 reduced_to: 49 - symbol: Pr # 52 coordinates: [ 0.141301300000000, 0.973432330000000, 0.876624910000000 ] mass: 140.907650 reduced_to: 49 - symbol: Pr # 53 coordinates: [ 0.858698700000000, 0.223432330000000, 0.373375090000000 ] mass: 140.907650 reduced_to: 53 - symbol: Pr # 54 coordinates: [ 0.858698700000000, 0.723432330000000, 0.373375090000000 ] mass: 140.907650 reduced_to: 53 - symbol: Pr # 55 coordinates: [ 0.858698700000000, 0.223432330000000, 0.873375090000000 ] mass: 140.907650 reduced_to: 53 - symbol: Pr # 56 coordinates: [ 0.858698700000000, 0.723432330000000, 0.873375090000000 ] mass: 140.907650 reduced_to: 53 - symbol: Pr # 57 coordinates: [ 0.858698700000000, 0.026567670000000, 0.123375090000000 ] mass: 140.907650 reduced_to: 57 - symbol: Pr # 58 coordinates: [ 0.858698700000000, 0.526567670000000, 0.123375090000000 ] mass: 140.907650 reduced_to: 57 - symbol: Pr # 59 coordinates: [ 0.858698700000000, 0.026567670000000, 0.623375090000000 ] mass: 140.907650 reduced_to: 57 - symbol: Pr # 60 coordinates: [ 0.858698700000000, 0.526567670000000, 0.623375090000000 ] mass: 140.907650 reduced_to: 57 - symbol: Pr # 61 coordinates: [ 0.141301300000000, 0.276567670000000, 0.126624910000000 ] mass: 140.907650 reduced_to: 61 - symbol: Pr # 62 coordinates: [ 0.141301300000000, 0.776567670000000, 0.126624910000000 ] mass: 140.907650 reduced_to: 61 - symbol: Pr # 63 coordinates: [ 0.141301300000000, 0.276567670000000, 0.626624910000000 ] mass: 140.907650 reduced_to: 61 - symbol: Pr # 64 coordinates: [ 0.141301300000000, 0.776567670000000, 0.626624910000000 ] mass: 140.907650 reduced_to: 61 - symbol: Pr # 65 coordinates: [ 0.574747310000000, 0.426034330000000, 0.412994775000000 ] mass: 140.907650 reduced_to: 65 - symbol: Pr # 66 coordinates: [ 0.574747310000000, 0.926034330000000, 0.412994775000000 ] mass: 140.907650 reduced_to: 65 - symbol: Pr # 67 coordinates: [ 0.574747310000000, 0.426034330000000, 0.912994775000000 ] mass: 140.907650 reduced_to: 65 - symbol: Pr # 68 coordinates: [ 0.574747310000000, 0.926034330000000, 0.912994775000000 ] mass: 140.907650 reduced_to: 65 - symbol: Pr # 69 coordinates: [ 0.425252690000000, 0.176034330000000, 0.337005225000000 ] mass: 140.907650 reduced_to: 69 - symbol: Pr # 70 coordinates: [ 0.425252690000000, 0.676034330000000, 0.337005225000000 ] mass: 140.907650 reduced_to: 69 - symbol: Pr # 71 coordinates: [ 0.425252690000000, 0.176034330000000, 0.837005225000000 ] mass: 140.907650 reduced_to: 69 - symbol: Pr # 72 coordinates: [ 0.425252690000000, 0.676034330000000, 0.837005225000000 ] mass: 140.907650 reduced_to: 69 - symbol: Pr # 73 coordinates: [ 0.425252690000000, 0.073965670000000, 0.087005225000000 ] mass: 140.907650 reduced_to: 73 - symbol: Pr # 74 coordinates: [ 0.425252690000000, 0.573965670000000, 0.087005225000000 ] mass: 140.907650 reduced_to: 73 - symbol: Pr # 75 coordinates: [ 0.425252690000000, 0.073965670000000, 0.587005225000000 ] mass: 140.907650 reduced_to: 73 - symbol: Pr # 76 coordinates: [ 0.425252690000000, 0.573965670000000, 0.587005225000000 ] mass: 140.907650 reduced_to: 73 - symbol: Pr # 77 coordinates: [ 0.574747310000000, 0.323965670000000, 0.162994775000000 ] mass: 140.907650 reduced_to: 77 - symbol: Pr # 78 coordinates: [ 0.574747310000000, 0.823965670000000, 0.162994775000000 ] mass: 140.907650 reduced_to: 77 - symbol: Pr # 79 coordinates: [ 0.574747310000000, 0.323965670000000, 0.662994775000000 ] mass: 140.907650 reduced_to: 77 - symbol: Pr # 80 coordinates: [ 0.574747310000000, 0.823965670000000, 0.662994775000000 ] mass: 140.907650 reduced_to: 77born_effective_charge:- # 1 (O) - [ -3.180746220000000, -0.176430360000000, 0.093696230000000 ] - [ -0.272174740000000, -3.139891390000000, -0.164167250000000 ] - [ -0.028751960000000, -0.150951290000000, -2.958301900000000 ]- # 2 (O) - [ -3.180746220000000, 0.176430360000000, 0.093696230000000 ] - [ 0.272174740000000, -3.139891390000000, 0.164167250000000 ] - [ -0.028751960000000, 0.150951290000000, -2.958301900000000 ]- # 3 (O) - [ -3.180746220000000, -0.176430360000000, 0.093696230000000 ] - [ -0.272174740000000, -3.139891390000000, -0.164167250000000 ] - [ -0.028751960000000, -0.150951290000000, -2.958301900000000 ]- # 4 (O) - [ -3.180746220000000, 0.176430360000000, 0.093696230000000 ] - [ 0.272174740000000, -3.139891390000000, 0.164167250000000 ] - [ -0.028751960000000, 0.150951290000000, -2.958301900000000 ]- # 5 (Se) - [ -2.351727510000000, -0.276626160000000, -0.100131670000000 ] - [ -0.152459050000000, -2.746043460000000, 0.259107150000000 ] - [ 0.002487880000000, 0.493917960000000, -2.492920580000000 ]- # 6 (Se) - [ -2.621918270000000, 0.149388580000000, 0.491586650000000 ] - [ 0.213759270000000, -2.556816970000000, 0.259298240000000 ] - [ 0.335104280000000, 0.236141520000000, -2.648411820000000 ]- # 7 (Se) - [ -2.621918270000000, 0.149388580000000, 0.491586650000000 ] - [ 0.213759270000000, -2.556816970000000, 0.259298240000000 ] - [ 0.335104280000000, 0.236141520000000, -2.648411820000000 ]- # 8 (Se) - [ -2.621918270000000, -0.149388580000000, 0.491586650000000 ] - [ -0.213759270000000, -2.556816970000000, -0.259298240000000 ] - [ 0.335104280000000, -0.236141520000000, -2.648411820000000 ]- # 9 (Se) - [ -2.351727510000000, 0.276626160000000, -0.100131670000000 ] - [ 0.152459050000000, -2.746043460000000, -0.259107150000000 ] - [ 0.002487880000000, -0.493917960000000, -2.492920580000000 ]- # 10 (Se) - [ -2.351727510000000, -0.276626160000000, -0.100131670000000 ] - [ -0.152459050000000, -2.746043460000000, 0.259107150000000 ] - [ 0.002487880000000, 0.493917960000000, -2.492920580000000 ]- # 11 (Se) - [ -2.351727510000000, 0.276626160000000, -0.100131670000000 ] - [ 0.152459050000000, -2.746043460000000, -0.259107150000000 ] - [ 0.002487880000000, -0.493917960000000, -2.492920580000000 ]- # 12 (Se) - [ -2.621918270000000, -0.149388580000000, 0.491586650000000 ] - [ -0.213759270000000, -2.556816970000000, -0.259298240000000 ] - [ 0.335104280000000, -0.236141520000000, -2.648411820000000 ]- # 13 (Pr) - [ 3.983850990000000, -0.089153200000000, -0.143504580000000 ] - [ 0.111220940000000, 4.303853870000000, -0.057907280000000 ] - [ -0.116244250000000, -0.148775160000000, 3.849880180000000 ]- # 14 (Pr) - [ 3.983850990000000, 0.089153200000000, -0.143504580000000 ] - [ -0.111220940000000, 4.303853870000000, 0.057907280000000 ] - [ -0.116244250000000, 0.148775160000000, 3.849880180000000 ]- # 15 (Pr) - [ 3.983850990000000, -0.089153200000000, -0.143504580000000 ] - [ 0.111220940000000, 4.303853870000000, -0.057907280000000 ] - [ -0.116244250000000, -0.148775160000000, 3.849880180000000 ]- # 16 (Pr) - 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