# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c849aa85-136e-4435-9e24-efee42a45b88/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 KInBr3 / P-3 (147) / materials id 28529](https://mdr.nims.go.jp/datasets/a67b0de4-4f16-4c21-8a2a-2fbc2009f6de) ## 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: "P-3" number: 147 Hall_symbol: "-P 3"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.485646220000000, 0.000000020000000, 0.000000000000000 ] # a - [ -4.242823130000000, 7.348785180000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.799123670000000 ] # c points: - symbol: K # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.128469560000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.871530440000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.733627590000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.266372410000000 ] mass: 39.098300 - symbol: In # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.755410240000000 ] mass: 114.818000 - symbol: In # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.244589760000000 ] mass: 114.818000 - symbol: In # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.502890410000000 ] mass: 114.818000 - symbol: In # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.497109590000000 ] mass: 114.818000 - symbol: Br # 9 coordinates: [ 0.282708390000000, 0.901249130000000, 0.878932140000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.618540750000000, 0.717291610000000, 0.878932140000000 ] mass: 79.904000 - symbol: Br # 11 coordinates: [ 0.098750870000000, 0.381459250000000, 0.878932140000000 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.717291610000000, 0.098750870000000, 0.121067860000000 ] mass: 79.904000 - symbol: Br # 13 coordinates: [ 0.381459250000000, 0.282708390000000, 0.121067860000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.901249130000000, 0.618540750000000, 0.121067860000000 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.083018330000000, 0.393079700000000, 0.376358410000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.310061390000000, 0.916981670000000, 0.376358410000000 ] mass: 79.904000 - symbol: Br # 17 coordinates: [ 0.606920300000000, 0.689938610000000, 0.376358410000000 ] mass: 79.904000 - symbol: Br # 18 coordinates: [ 0.916981670000000, 0.606920300000000, 0.623641590000000 ] mass: 79.904000 - symbol: Br # 19 coordinates: [ 0.689938610000000, 0.083018330000000, 0.623641590000000 ] mass: 79.904000 - symbol: Br # 20 coordinates: [ 0.393079700000000, 0.310061390000000, 0.623641590000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.117846062953026, 0.068038456619647, 0.000000000000000 ] # a* - [ -0.000000000320723, 0.136076912597849, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.092600106319553 ] # c*unit_cell: lattice: - [ 8.485646220000000, 0.000000020000000, 0.000000000000000 ] # a - [ -4.242823130000000, 7.348785180000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.799123670000000 ] # c points: - symbol: K # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.128469560000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.871530440000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.733627590000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.266372410000000 ] mass: 39.098300 reduced_to: 4 - symbol: In # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.755410240000000 ] mass: 114.818000 reduced_to: 5 - symbol: In # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.244589760000000 ] mass: 114.818000 reduced_to: 6 - symbol: In # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.502890410000000 ] mass: 114.818000 reduced_to: 7 - symbol: In # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.497109590000000 ] mass: 114.818000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.282708390000000, 0.901249130000000, 0.878932140000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.618540750000000, 0.717291610000000, 0.878932140000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.098750870000000, 0.381459250000000, 0.878932140000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.717291610000000, 0.098750870000000, 0.121067860000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.381459250000000, 0.282708390000000, 0.121067860000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.901249130000000, 0.618540750000000, 0.121067860000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.083018330000000, 0.393079700000000, 0.376358410000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.310061390000000, 0.916981670000000, 0.376358410000000 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.606920300000000, 0.689938610000000, 0.376358410000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.916981670000000, 0.606920300000000, 0.623641590000000 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.689938610000000, 0.083018330000000, 0.623641590000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.393079700000000, 0.310061390000000, 0.623641590000000 ] mass: 79.904000 reduced_to: 20supercell: lattice: - [ 16.971292439999999, 0.000000040000000, 0.000000000000000 ] # a - [ -8.485646259999999, 14.697570360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.799123670000000 ] # c points: - symbol: K # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.128469560000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.128469560000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.128469560000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.128469560000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.871530440000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.871530440000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.871530440000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.871530440000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.733627590000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.733627590000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.733627590000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.733627590000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.266372410000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.266372410000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.266372410000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.266372410000000 ] mass: 39.098300 reduced_to: 13 - symbol: In # 17 coordinates: [ 0.166666665000000, 0.333333335000000, 0.755410240000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 18 coordinates: [ 0.666666665000000, 0.333333335000000, 0.755410240000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 19 coordinates: [ 0.166666665000000, 0.833333335000000, 0.755410240000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 20 coordinates: [ 0.666666665000000, 0.833333335000000, 0.755410240000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 21 coordinates: [ 0.333333335000000, 0.166666665000000, 0.244589760000000 ] mass: 114.818000 reduced_to: 21 - symbol: In # 22 coordinates: [ 0.833333335000000, 0.166666665000000, 0.244589760000000 ] mass: 114.818000 reduced_to: 21 - symbol: In # 23 coordinates: [ 0.333333335000000, 0.666666665000000, 0.244589760000000 ] mass: 114.818000 reduced_to: 21 - symbol: In # 24 coordinates: [ 0.833333335000000, 0.666666665000000, 0.244589760000000 ] mass: 114.818000 reduced_to: 21 - symbol: In # 25 coordinates: [ 0.166666665000000, 0.333333335000000, 0.502890410000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 26 coordinates: [ 0.666666665000000, 0.333333335000000, 0.502890410000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 27 coordinates: [ 0.166666665000000, 0.833333335000000, 0.502890410000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 28 coordinates: [ 0.666666665000000, 0.833333335000000, 0.502890410000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 29 coordinates: [ 0.333333335000000, 0.166666665000000, 0.497109590000000 ] mass: 114.818000 reduced_to: 29 - symbol: In # 30 coordinates: [ 0.833333335000000, 0.166666665000000, 0.497109590000000 ] mass: 114.818000 reduced_to: 29 - symbol: In # 31 coordinates: [ 0.333333335000000, 0.666666665000000, 0.497109590000000 ] mass: 114.818000 reduced_to: 29 - symbol: In # 32 coordinates: [ 0.833333335000000, 0.666666665000000, 0.497109590000000 ] mass: 114.818000 reduced_to: 29 - symbol: Br # 33 coordinates: [ 0.141354195000000, 0.450624565000000, 0.878932140000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.641354195000000, 0.450624565000000, 0.878932140000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 35 coordinates: [ 0.141354195000000, 0.950624565000000, 0.878932140000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 36 coordinates: [ 0.641354195000000, 0.950624565000000, 0.878932140000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 37 coordinates: [ 0.309270375000000, 0.358645805000000, 0.878932140000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 38 coordinates: [ 0.809270375000000, 0.358645805000000, 0.878932140000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 39 coordinates: [ 0.309270375000000, 0.858645805000000, 0.878932140000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 40 coordinates: [ 0.809270375000000, 0.858645805000000, 0.878932140000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 41 coordinates: [ 0.049375435000000, 0.190729625000000, 0.878932140000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 42 coordinates: [ 0.549375435000000, 0.190729625000000, 0.878932140000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 43 coordinates: [ 0.049375435000000, 0.690729625000000, 0.878932140000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 44 coordinates: [ 0.549375435000000, 0.690729625000000, 0.878932140000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 45 coordinates: [ 0.358645805000000, 0.049375435000000, 0.121067860000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 46 coordinates: [ 0.858645805000000, 0.049375435000000, 0.121067860000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 47 coordinates: [ 0.358645805000000, 0.549375435000000, 0.121067860000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 48 coordinates: [ 0.858645805000000, 0.549375435000000, 0.121067860000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 49 coordinates: [ 0.190729625000000, 0.141354195000000, 0.121067860000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.690729625000000, 0.141354195000000, 0.121067860000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.190729625000000, 0.641354195000000, 0.121067860000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.690729625000000, 0.641354195000000, 0.121067860000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.450624565000000, 0.309270375000000, 0.121067860000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 54 coordinates: [ 0.950624565000000, 0.309270375000000, 0.121067860000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 55 coordinates: [ 0.450624565000000, 0.809270375000000, 0.121067860000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 56 coordinates: [ 0.950624565000000, 0.809270375000000, 0.121067860000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 57 coordinates: [ 0.041509165000000, 0.196539850000000, 0.376358410000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.541509165000000, 0.196539850000000, 0.376358410000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 59 coordinates: [ 0.041509165000000, 0.696539850000000, 0.376358410000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 60 coordinates: [ 0.541509165000000, 0.696539850000000, 0.376358410000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 61 coordinates: [ 0.155030695000000, 0.458490835000000, 0.376358410000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.655030695000000, 0.458490835000000, 0.376358410000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 63 coordinates: [ 0.155030695000000, 0.958490835000000, 0.376358410000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 64 coordinates: [ 0.655030695000000, 0.958490835000000, 0.376358410000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 65 coordinates: [ 0.303460150000000, 0.344969305000000, 0.376358410000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.803460150000000, 0.344969305000000, 0.376358410000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 67 coordinates: [ 0.303460150000000, 0.844969305000000, 0.376358410000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 68 coordinates: [ 0.803460150000000, 0.844969305000000, 0.376358410000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 69 coordinates: [ 0.458490835000000, 0.303460150000000, 0.623641590000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 70 coordinates: [ 0.958490835000000, 0.303460150000000, 0.623641590000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 71 coordinates: [ 0.458490835000000, 0.803460150000000, 0.623641590000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 72 coordinates: [ 0.958490835000000, 0.803460150000000, 0.623641590000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 73 coordinates: [ 0.344969305000000, 0.041509165000000, 0.623641590000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 74 coordinates: [ 0.844969305000000, 0.041509165000000, 0.623641590000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 75 coordinates: [ 0.344969305000000, 0.541509165000000, 0.623641590000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 76 coordinates: [ 0.844969305000000, 0.541509165000000, 0.623641590000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 77 coordinates: [ 0.196539850000000, 0.155030695000000, 0.623641590000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 78 coordinates: [ 0.696539850000000, 0.155030695000000, 0.623641590000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 79 coordinates: [ 0.196539850000000, 0.655030695000000, 0.623641590000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 80 coordinates: [ 0.696539850000000, 0.655030695000000, 0.623641590000000 ] mass: 79.904000 reduced_to: 77born_effective_charge:- # 1 (K) - [ 1.126105330000000, -0.068210240000000, 0.000000000000000 ] - [ 0.068210240000000, 1.126105330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.631586060000000 ]- # 2 (K) - [ 1.126105330000000, -0.068210240000000, 0.000000000000000 ] - [ 0.068210240000000, 1.126105330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.631586060000000 ]- # 3 (K) - [ 1.483729850000000, 0.164202360000000, 0.000000000000000 ] - [ -0.164202360000000, 1.483729850000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.872529830000000 ]- # 4 (K) - [ 1.483729850000000, 0.164202360000000, 0.000000000000000 ] - [ -0.164202360000000, 1.483729850000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.872529830000000 ]- # 5 (In) - [ 2.274600250000000, -0.152398200000000, 0.000000000000000 ] - [ 0.152398200000000, 2.274600250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.420388560000000 ]- # 6 (In) - [ 2.274600250000000, -0.152398200000000, 0.000000000000000 ] - [ 0.152398200000000, 2.274600250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.420388560000000 ]- # 7 (In) - [ 2.563757820000000, 0.169398310000000, 0.000000000000000 ] - [ -0.169398310000000, 2.563757820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.025597850000000 ]- # 8 (In) - [ 2.563757820000000, 0.169398310000000, 0.000000000000000 ] - [ -0.169398310000000, 2.563757820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.025597850000000 ]- # 9 (Br) - [ -1.074410130000000, 0.362396690000000, 0.215871840000000 ] - [ 0.310756730000000, -1.196843250000000, -0.273467530000000 ] - [ 0.296583340000000, -0.391466260000000, -1.264810380000000 ]- # 10 (Br) - [ -1.457718951208625, -0.089453278532263, -0.344765748027913 ] - [ -0.141093239309504, -0.813534428791375, -0.050216732591006 ] - [ -0.487311395977550, -0.061115576514164, -1.264810380000000 ]- # 11 (Br) - [ -0.874750988819618, -0.195483470887321, 0.128893908027913 ] - [ -0.247123431356235, -1.396502391180382, 0.323684262591006 ] - [ 0.190728055977550, 0.452581836514164, -1.264810380000000 ]- # 12 (Br) - [ -1.074410130000000, 0.362396690000000, 0.215871840000000 ] - [ 0.310756730000000, -1.196843250000000, -0.273467530000000 ] - [ 0.296583340000000, -0.391466260000000, -1.264810380000000 ]- # 13 (Br) - [ -1.457718951208625, -0.089453278532263, -0.344765748027913 ] - [ -0.141093239309504, -0.813534428791375, -0.050216732591006 ] - [ -0.487311395977550, -0.061115576514164, -1.264810380000000 ]- # 14 (Br) - [ -0.874750988819618, -0.195483470887321, 0.128893908027913 ] - [ -0.247123431356235, -1.396502391180382, 0.323684262591006 ] - [ 0.190728055977550, 0.452581836514164, -1.264810380000000 ]- # 15 (Br) - [ -1.269158380000000, -0.517807400000000, -0.242544320000000 ] - [ -0.390839280000000, -1.425050410000000, -0.487611230000000 ] - [ -0.247460670000000, -0.550880600000000, -1.051890390000000 ]- # 16 (Br) - [ -0.992621848462804, 0.231180838632823, -0.301011552041413 ] - 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