# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/917b1d9a-5da2-4d69-b27d-b0d4f6c94fa0/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 Ba2GeP2 / P2_1/c (14) / materials id 8194](https://mdr.nims.go.jp/datasets/29643a25-f688-491a-a38e-82c939074b87) ## 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:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.512623740000000, 0.000000000000000, 0.010705670000000 ] # a - [ 0.000000000000000, 9.468657820000001, 0.000000000000000 ] # b - [ -2.058211760000000, 0.000000000000000, 7.165917930000000 ] # c points: - symbol: P # 1 coordinates: [ 0.755162770000000, 0.098383100000000, 0.829537050000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.244837230000000, 0.598383100000000, 0.670462950000000 ] mass: 30.973762 - symbol: P # 3 coordinates: [ 0.244837230000000, 0.901616900000000, 0.170462950000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.755162770000000, 0.401616900000000, 0.329537050000000 ] mass: 30.973762 - symbol: P # 5 coordinates: [ 0.763980660000000, 0.598742070000000, 0.839966240000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.236019340000000, 0.098742070000000, 0.660033760000000 ] mass: 30.973762 - symbol: P # 7 coordinates: [ 0.236019340000000, 0.401257930000000, 0.160033760000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.763980660000000, 0.901257930000000, 0.339966240000000 ] mass: 30.973762 - symbol: Ge # 9 coordinates: [ 0.643948880000000, 0.467859810000000, 0.025478190000000 ] mass: 72.640000 - symbol: Ge # 10 coordinates: [ 0.356051120000000, 0.967859810000000, 0.474521810000000 ] mass: 72.640000 - symbol: Ge # 11 coordinates: [ 0.356051120000000, 0.532140190000000, 0.974521810000000 ] mass: 72.640000 - symbol: Ge # 12 coordinates: [ 0.643948880000000, 0.032140190000000, 0.525478190000000 ] mass: 72.640000 - symbol: Ba # 13 coordinates: [ 0.478687350000000, 0.337463450000000, 0.599483320000000 ] mass: 137.327000 - symbol: Ba # 14 coordinates: [ 0.521312650000000, 0.837463450000000, 0.900516680000000 ] mass: 137.327000 - symbol: Ba # 15 coordinates: [ 0.521312650000000, 0.662536550000000, 0.400516680000000 ] mass: 137.327000 - symbol: Ba # 16 coordinates: [ 0.478687350000000, 0.162536550000000, 0.099483320000000 ] mass: 137.327000 - symbol: Ba # 17 coordinates: [ 0.993429000000000, 0.141840090000000, 0.240064270000000 ] mass: 137.327000 - symbol: Ba # 18 coordinates: [ 0.006571000000000, 0.641840090000000, 0.259935730000000 ] mass: 137.327000 - symbol: Ba # 19 coordinates: [ 0.006571000000000, 0.858159910000000, 0.759935730000000 ] mass: 137.327000 - symbol: Ba # 20 coordinates: [ 0.993429000000000, 0.358159910000000, 0.740064270000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.117430177061921, 0.000000000000000, 0.033728570961701 ] # a* - [ 0.000000000000000, 0.105611589204097, 0.000000000000000 ] # b* - [ -0.000175437220458, 0.000000000000000, 0.139499073644807 ] # c*unit_cell: lattice: - [ 8.512623740000000, 0.000000000000000, 0.010705670000000 ] # a - [ 0.000000000000000, 9.468657820000001, 0.000000000000000 ] # b - [ -2.058211760000000, 0.000000000000000, 7.165917930000000 ] # c points: - symbol: P # 1 coordinates: [ 0.755162770000000, 0.098383100000000, 0.829537050000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.244837230000000, 0.598383100000000, 0.670462950000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.244837230000000, 0.901616900000000, 0.170462950000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.755162770000000, 0.401616900000000, 0.329537050000000 ] mass: 30.973762 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.763980660000000, 0.598742070000000, 0.839966240000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.236019340000000, 0.098742070000000, 0.660033760000000 ] mass: 30.973762 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.236019340000000, 0.401257930000000, 0.160033760000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.763980660000000, 0.901257930000000, 0.339966240000000 ] mass: 30.973762 reduced_to: 8 - symbol: Ge # 9 coordinates: [ 0.643948880000000, 0.467859810000000, 0.025478190000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 10 coordinates: [ 0.356051120000000, 0.967859810000000, 0.474521810000000 ] mass: 72.640000 reduced_to: 10 - symbol: Ge # 11 coordinates: [ 0.356051120000000, 0.532140190000000, 0.974521810000000 ] mass: 72.640000 reduced_to: 11 - symbol: Ge # 12 coordinates: [ 0.643948880000000, 0.032140190000000, 0.525478190000000 ] mass: 72.640000 reduced_to: 12 - symbol: Ba # 13 coordinates: [ 0.478687350000000, 0.337463450000000, 0.599483320000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.521312650000000, 0.837463450000000, 0.900516680000000 ] mass: 137.327000 reduced_to: 14 - symbol: Ba # 15 coordinates: [ 0.521312650000000, 0.662536550000000, 0.400516680000000 ] mass: 137.327000 reduced_to: 15 - symbol: Ba # 16 coordinates: [ 0.478687350000000, 0.162536550000000, 0.099483320000000 ] mass: 137.327000 reduced_to: 16 - symbol: Ba # 17 coordinates: [ 0.993429000000000, 0.141840090000000, 0.240064270000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.006571000000000, 0.641840090000000, 0.259935730000000 ] mass: 137.327000 reduced_to: 18 - symbol: Ba # 19 coordinates: [ 0.006571000000000, 0.858159910000000, 0.759935730000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 20 coordinates: [ 0.993429000000000, 0.358159910000000, 0.740064270000000 ] mass: 137.327000 reduced_to: 20supercell: lattice: - [ 17.025247480000001, 0.000000000000000, 0.021411340000000 ] # a - [ 0.000000000000000, 9.468657820000001, 0.000000000000000 ] # b - [ -4.116423520000000, 0.000000000000000, 14.331835860000000 ] # c points: - symbol: P # 1 coordinates: [ 0.377581385000000, 0.098383100000000, 0.414768525000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.877581385000000, 0.098383100000000, 0.414768525000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.377581385000000, 0.098383100000000, 0.914768525000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.877581385000000, 0.098383100000000, 0.914768525000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 5 coordinates: [ 0.122418615000000, 0.598383100000000, 0.335231475000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.622418615000000, 0.598383100000000, 0.335231475000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 7 coordinates: [ 0.122418615000000, 0.598383100000000, 0.835231475000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 8 coordinates: [ 0.622418615000000, 0.598383100000000, 0.835231475000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 9 coordinates: [ 0.122418615000000, 0.901616900000000, 0.085231475000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.622418615000000, 0.901616900000000, 0.085231475000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 11 coordinates: [ 0.122418615000000, 0.901616900000000, 0.585231475000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 12 coordinates: [ 0.622418615000000, 0.901616900000000, 0.585231475000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 13 coordinates: [ 0.377581385000000, 0.401616900000000, 0.164768525000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.877581385000000, 0.401616900000000, 0.164768525000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 15 coordinates: [ 0.377581385000000, 0.401616900000000, 0.664768525000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 16 coordinates: [ 0.877581385000000, 0.401616900000000, 0.664768525000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 17 coordinates: [ 0.381990330000000, 0.598742070000000, 0.419983120000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.881990330000000, 0.598742070000000, 0.419983120000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 19 coordinates: [ 0.381990330000000, 0.598742070000000, 0.919983120000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 20 coordinates: [ 0.881990330000000, 0.598742070000000, 0.919983120000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 21 coordinates: [ 0.118009670000000, 0.098742070000000, 0.330016880000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.618009670000000, 0.098742070000000, 0.330016880000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 23 coordinates: [ 0.118009670000000, 0.098742070000000, 0.830016880000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 24 coordinates: [ 0.618009670000000, 0.098742070000000, 0.830016880000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 25 coordinates: [ 0.118009670000000, 0.401257930000000, 0.080016880000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.618009670000000, 0.401257930000000, 0.080016880000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 27 coordinates: [ 0.118009670000000, 0.401257930000000, 0.580016880000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 28 coordinates: [ 0.618009670000000, 0.401257930000000, 0.580016880000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 29 coordinates: [ 0.381990330000000, 0.901257930000000, 0.169983120000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 30 coordinates: [ 0.881990330000000, 0.901257930000000, 0.169983120000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 31 coordinates: [ 0.381990330000000, 0.901257930000000, 0.669983120000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 32 coordinates: [ 0.881990330000000, 0.901257930000000, 0.669983120000000 ] mass: 30.973762 reduced_to: 29 - symbol: Ge # 33 coordinates: [ 0.321974440000000, 0.467859810000000, 0.012739095000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 34 coordinates: [ 0.821974440000000, 0.467859810000000, 0.012739095000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 35 coordinates: [ 0.321974440000000, 0.467859810000000, 0.512739095000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 36 coordinates: [ 0.821974440000000, 0.467859810000000, 0.512739095000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 37 coordinates: [ 0.178025560000000, 0.967859810000000, 0.237260905000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 38 coordinates: [ 0.678025560000000, 0.967859810000000, 0.237260905000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 39 coordinates: [ 0.178025560000000, 0.967859810000000, 0.737260905000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 40 coordinates: [ 0.678025560000000, 0.967859810000000, 0.737260905000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 41 coordinates: [ 0.178025560000000, 0.532140190000000, 0.487260905000000 ] mass: 72.640000 reduced_to: 41 - symbol: Ge # 42 coordinates: [ 0.678025560000000, 0.532140190000000, 0.487260905000000 ] mass: 72.640000 reduced_to: 41 - symbol: Ge # 43 coordinates: [ 0.178025560000000, 0.532140190000000, 0.987260905000000 ] mass: 72.640000 reduced_to: 41 - symbol: Ge # 44 coordinates: [ 0.678025560000000, 0.532140190000000, 0.987260905000000 ] mass: 72.640000 reduced_to: 41 - symbol: Ge # 45 coordinates: [ 0.321974440000000, 0.032140190000000, 0.262739095000000 ] mass: 72.640000 reduced_to: 45 - symbol: Ge # 46 coordinates: [ 0.821974440000000, 0.032140190000000, 0.262739095000000 ] mass: 72.640000 reduced_to: 45 - symbol: Ge # 47 coordinates: [ 0.321974440000000, 0.032140190000000, 0.762739095000000 ] mass: 72.640000 reduced_to: 45 - symbol: Ge # 48 coordinates: [ 0.821974440000000, 0.032140190000000, 0.762739095000000 ] mass: 72.640000 reduced_to: 45 - symbol: Ba # 49 coordinates: [ 0.239343675000000, 0.337463450000000, 0.299741660000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 50 coordinates: [ 0.739343675000000, 0.337463450000000, 0.299741660000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 51 coordinates: [ 0.239343675000000, 0.337463450000000, 0.799741660000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 52 coordinates: [ 0.739343675000000, 0.337463450000000, 0.799741660000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 53 coordinates: [ 0.260656325000000, 0.837463450000000, 0.450258340000000 ] mass: 137.327000 reduced_to: 53 - symbol: Ba # 54 coordinates: [ 0.760656325000000, 0.837463450000000, 0.450258340000000 ] mass: 137.327000 reduced_to: 53 - symbol: Ba # 55 coordinates: [ 0.260656325000000, 0.837463450000000, 0.950258340000000 ] mass: 137.327000 reduced_to: 53 - symbol: Ba # 56 coordinates: [ 0.760656325000000, 0.837463450000000, 0.950258340000000 ] mass: 137.327000 reduced_to: 53 - symbol: Ba # 57 coordinates: [ 0.260656325000000, 0.662536550000000, 0.200258340000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 58 coordinates: [ 0.760656325000000, 0.662536550000000, 0.200258340000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 59 coordinates: [ 0.260656325000000, 0.662536550000000, 0.700258340000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 60 coordinates: [ 0.760656325000000, 0.662536550000000, 0.700258340000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 61 coordinates: [ 0.239343675000000, 0.162536550000000, 0.049741660000000 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 62 coordinates: [ 0.739343675000000, 0.162536550000000, 0.049741660000000 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 63 coordinates: [ 0.239343675000000, 0.162536550000000, 0.549741660000000 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 64 coordinates: [ 0.739343675000000, 0.162536550000000, 0.549741660000000 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 65 coordinates: [ 0.496714500000000, 0.141840090000000, 0.120032135000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 66 coordinates: [ 0.996714500000000, 0.141840090000000, 0.120032135000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 67 coordinates: [ 0.496714500000000, 0.141840090000000, 0.620032135000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 68 coordinates: [ 0.996714500000000, 0.141840090000000, 0.620032135000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 69 coordinates: [ 0.003285500000000, 0.641840090000000, 0.129967865000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 70 coordinates: [ 0.503285500000000, 0.641840090000000, 0.129967865000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 71 coordinates: [ 0.003285500000000, 0.641840090000000, 0.629967865000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 72 coordinates: [ 0.503285500000000, 0.641840090000000, 0.629967865000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 73 coordinates: [ 0.003285500000000, 0.858159910000000, 0.379967865000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 74 coordinates: [ 0.503285500000000, 0.858159910000000, 0.379967865000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 75 coordinates: [ 0.003285500000000, 0.858159910000000, 0.879967865000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 76 coordinates: [ 0.503285500000000, 0.858159910000000, 0.879967865000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 77 coordinates: [ 0.496714500000000, 0.358159910000000, 0.370032135000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 78 coordinates: [ 0.996714500000000, 0.358159910000000, 0.370032135000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 79 coordinates: [ 0.496714500000000, 0.358159910000000, 0.870032135000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 80 coordinates: [ 0.996714500000000, 0.358159910000000, 0.870032135000000 ] mass: 137.327000 reduced_to: 77born_effective_charge:- # 1 (P) - [ -2.679761850000000, -0.056974900000000, -0.889591630000000 ] - [ -0.141764870000000, -2.670365900000000, -0.800282070000000 ] - [ -0.427233370000000, -0.281468710000000, -3.632168920000000 ]- # 2 (P) - [ -2.679761850000000, 0.056974900000000, -0.889591630000000 ] - [ 0.141764870000000, -2.670365900000000, 0.800282070000000 ] - [ -0.427233370000000, 0.281468710000000, -3.632168920000000 ]- # 3 (P) - [ -2.679761850000000, -0.056974900000000, -0.889591630000000 ] - [ -0.141764870000000, -2.670365900000000, -0.800282070000000 ] - [ -0.427233370000000, -0.281468710000000, -3.632168920000000 ]- # 4 (P) - [ -2.679761850000000, 0.056974900000000, -0.889591630000000 ] - [ 0.141764870000000, -2.670365900000000, 0.800282070000000 ] - [ -0.427233370000000, 0.281468710000000, -3.632168920000000 ]- # 5 (P) - [ -3.383957750000000, -0.835436830000000, 0.509369770000000 ] - [ -0.316850060000000, -2.749942800000000, 0.179511520000000 ] - [ 0.092690610000000, 0.217270220000000, -2.949333690000000 ]- # 6 (P) - [ -3.383957750000000, 0.835436830000000, 0.509369770000000 ] - [ 0.316850060000000, -2.749942800000000, -0.179511520000000 ] - [ 0.092690610000000, -0.217270220000000, -2.949333690000000 ]- # 7 (P) - [ -3.383957750000000, -0.835436830000000, 0.509369770000000 ] - [ -0.316850060000000, -2.749942800000000, 0.179511520000000 ] - [ 0.092690610000000, 0.217270220000000, -2.949333690000000 ]- # 8 (P) - [ -3.383957750000000, 0.835436830000000, 0.509369770000000 ] - [ 0.316850060000000, -2.749942800000000, -0.179511520000000 ] - [ 0.092690610000000, -0.217270220000000, -2.949333690000000 ]- # 9 (Ge) - [ 1.125580950000000, 0.604689640000000, -0.131113780000000 ] - [ -0.066298850000000, 0.284472340000000, -1.083436380000000 ] - [ -0.238538800000000, -1.087698560000000, 1.821294500000000 ]- # 10 (Ge) - [ 1.125580950000000, -0.604689640000000, -0.131113780000000 ] - [ 0.066298850000000, 0.284472340000000, 1.083436380000000 ] - [ -0.238538800000000, 1.087698560000000, 1.821294500000000 ]- # 11 (Ge) - [ 1.125580950000000, 0.604689640000000, -0.131113780000000 ] - [ -0.066298850000000, 0.284472340000000, -1.083436380000000 ] - [ -0.238538800000000, -1.087698560000000, 1.821294500000000 ]- # 12 (Ge) - [ 1.125580950000000, -0.604689640000000, -0.131113780000000 ] - [ 0.066298850000000, 0.284472340000000, 1.083436380000000 ] - [ -0.238538800000000, 1.087698560000000, 1.821294500000000 ]- # 13 (Ba) - [ 0.670580300000000, 0.054428210000000, -0.357245300000000 ] - [ 0.153722710000000, 2.507537020000000, -0.323203630000000 ] - [ -0.030108310000000, 0.105555420000000, 1.757143180000000 ]- # 14 (Ba) - [ 0.670580300000000, -0.054428210000000, -0.357245300000000 ] - [ -0.153722710000000, 2.507537020000000, 0.323203630000000 ] - [ -0.030108310000000, -0.105555420000000, 1.757143180000000 ]- # 15 (Ba) - [ 0.670580300000000, 0.054428210000000, -0.357245300000000 ] - [ 0.153722710000000, 2.507537020000000, -0.323203630000000 ] - [ -0.030108310000000, 0.105555420000000, 1.757143180000000 ]- # 16 (Ba) - 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