# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ba7360b7-557f-43a6-b5f9-400f19de0c9f/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 Mg2AlB2Ir5 / P4/mbm (127) / materials id 865047](https://mdr.nims.go.jp/datasets/a575ab5a-d909-44a2-8b67-c5b4e30b731c) ## 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: "P4/mbm" number: 127 Hall_symbol: "-P 4 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ 9.396332740000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.396332740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 2.900968720000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.676698360000000, 0.176698360000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 2 coordinates: [ 0.176698360000000, 0.323301640000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 3 coordinates: [ 0.823301640000000, 0.676698360000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 4 coordinates: [ 0.323301640000000, 0.823301640000000, 0.000000000000000 ] mass: 24.305000 - symbol: Al # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: B # 7 coordinates: [ 0.374950250000000, 0.125049750000000, 0.000000000000000 ] mass: 10.811000 - symbol: B # 8 coordinates: [ 0.874950250000000, 0.374950250000000, 0.000000000000000 ] mass: 10.811000 - symbol: B # 9 coordinates: [ 0.125049750000000, 0.625049750000000, 0.000000000000000 ] mass: 10.811000 - symbol: B # 10 coordinates: [ 0.625049750000000, 0.874950250000000, 0.000000000000000 ] mass: 10.811000 - symbol: Ir # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 192.217000 - symbol: Ir # 12 coordinates: [ 0.213671070000000, 0.069885080000000, 0.500000000000000 ] mass: 192.217000 - symbol: Ir # 13 coordinates: [ 0.930114920000000, 0.213671070000000, 0.500000000000000 ] mass: 192.217000 - symbol: Ir # 14 coordinates: [ 0.430114920000000, 0.286328930000000, 0.500000000000000 ] mass: 192.217000 - symbol: Ir # 15 coordinates: [ 0.713671070000000, 0.430114920000000, 0.500000000000000 ] mass: 192.217000 - symbol: Ir # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 192.217000 - symbol: Ir # 17 coordinates: [ 0.286328930000000, 0.569885080000000, 0.500000000000000 ] mass: 192.217000 - symbol: Ir # 18 coordinates: [ 0.569885080000000, 0.713671070000000, 0.500000000000000 ] mass: 192.217000 - symbol: Ir # 19 coordinates: [ 0.069885080000000, 0.786328930000000, 0.500000000000000 ] mass: 192.217000 - symbol: Ir # 20 coordinates: [ 0.786328930000000, 0.930114920000000, 0.500000000000000 ] mass: 192.217000 reciprocal_lattice: # without 2pi - [ 0.106424498543248, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.106424498543248, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.344712437988645 ] # c*unit_cell: lattice: - [ 9.396332740000000, -0.000000000000000, 0.000000000000000 ] # a - [ -0.000000000000000, 9.396332740000000, 0.000000000000000 ] # b - [ -0.000000000000000, -0.000000000000000, 2.900968720000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.676698360000000, 0.176698360000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.176698360000000, 0.323301640000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 3 coordinates: [ 0.823301640000000, 0.676698360000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 4 coordinates: [ 0.323301640000000, 0.823301640000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 6 - symbol: B # 7 coordinates: [ 0.374950250000000, 0.125049750000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 7 - symbol: B # 8 coordinates: [ 0.874950250000000, 0.374950250000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 8 - symbol: B # 9 coordinates: [ 0.125049750000000, 0.625049750000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 10 coordinates: [ 0.625049750000000, 0.874950250000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 10 - symbol: Ir # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 192.217000 reduced_to: 11 - symbol: Ir # 12 coordinates: [ 0.213671070000000, 0.069885080000000, 0.500000000000000 ] mass: 192.217000 reduced_to: 12 - symbol: Ir # 13 coordinates: [ 0.930114920000000, 0.213671070000000, 0.500000000000000 ] mass: 192.217000 reduced_to: 13 - symbol: Ir # 14 coordinates: [ 0.430114920000000, 0.286328930000000, 0.500000000000000 ] mass: 192.217000 reduced_to: 14 - symbol: Ir # 15 coordinates: [ 0.713671070000000, 0.430114920000000, 0.500000000000000 ] mass: 192.217000 reduced_to: 15 - symbol: Ir # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 192.217000 reduced_to: 16 - symbol: Ir # 17 coordinates: [ 0.286328930000000, 0.569885080000000, 0.500000000000000 ] mass: 192.217000 reduced_to: 17 - symbol: Ir # 18 coordinates: [ 0.569885080000000, 0.713671070000000, 0.500000000000000 ] mass: 192.217000 reduced_to: 18 - symbol: Ir # 19 coordinates: [ 0.069885080000000, 0.786328930000000, 0.500000000000000 ] mass: 192.217000 reduced_to: 19 - symbol: Ir # 20 coordinates: [ 0.786328930000000, 0.930114920000000, 0.500000000000000 ] mass: 192.217000 reduced_to: 20supercell: lattice: - [ 9.396332740000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.396332740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.603874879999999 ] # c points: - symbol: Mg # 1 coordinates: [ 0.676698360000000, 0.176698360000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.676698360000000, 0.176698360000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.676698360000000, 0.176698360000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.676698360000000, 0.176698360000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 5 coordinates: [ 0.176698360000000, 0.323301640000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.176698360000000, 0.323301640000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 7 coordinates: [ 0.176698360000000, 0.323301640000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 8 coordinates: [ 0.176698360000000, 0.323301640000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 9 coordinates: [ 0.823301640000000, 0.676698360000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.823301640000000, 0.676698360000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 11 coordinates: [ 0.823301640000000, 0.676698360000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 12 coordinates: [ 0.823301640000000, 0.676698360000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 13 coordinates: [ 0.323301640000000, 0.823301640000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 14 coordinates: [ 0.323301640000000, 0.823301640000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 15 coordinates: [ 0.323301640000000, 0.823301640000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 16 coordinates: [ 0.323301640000000, 0.823301640000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Al # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: B # 25 coordinates: [ 0.374950250000000, 0.125049750000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 26 coordinates: [ 0.374950250000000, 0.125049750000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 27 coordinates: [ 0.374950250000000, 0.125049750000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 28 coordinates: [ 0.374950250000000, 0.125049750000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 29 coordinates: [ 0.874950250000000, 0.374950250000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 30 coordinates: [ 0.874950250000000, 0.374950250000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 31 coordinates: [ 0.874950250000000, 0.374950250000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 32 coordinates: [ 0.874950250000000, 0.374950250000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 33 coordinates: [ 0.125049750000000, 0.625049750000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 34 coordinates: [ 0.125049750000000, 0.625049750000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 35 coordinates: [ 0.125049750000000, 0.625049750000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 36 coordinates: [ 0.125049750000000, 0.625049750000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 37 coordinates: [ 0.625049750000000, 0.874950250000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 38 coordinates: [ 0.625049750000000, 0.874950250000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 39 coordinates: [ 0.625049750000000, 0.874950250000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 40 coordinates: [ 0.625049750000000, 0.874950250000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 37 - symbol: Ir # 41 coordinates: [ 0.500000000000000, 0.000000000000000, 0.125000000000000 ] mass: 192.217000 reduced_to: 41 - symbol: Ir # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.375000000000000 ] mass: 192.217000 reduced_to: 41 - symbol: Ir # 43 coordinates: [ 0.500000000000000, 0.000000000000000, 0.625000000000000 ] mass: 192.217000 reduced_to: 41 - symbol: Ir # 44 coordinates: [ 0.500000000000000, 0.000000000000000, 0.875000000000000 ] mass: 192.217000 reduced_to: 41 - symbol: Ir # 45 coordinates: [ 0.213671070000000, 0.069885080000000, 0.125000000000000 ] mass: 192.217000 reduced_to: 45 - symbol: Ir # 46 coordinates: [ 0.213671070000000, 0.069885080000000, 0.375000000000000 ] mass: 192.217000 reduced_to: 45 - symbol: Ir # 47 coordinates: [ 0.213671070000000, 0.069885080000000, 0.625000000000000 ] mass: 192.217000 reduced_to: 45 - symbol: Ir # 48 coordinates: [ 0.213671070000000, 0.069885080000000, 0.875000000000000 ] mass: 192.217000 reduced_to: 45 - symbol: Ir # 49 coordinates: [ 0.930114920000000, 0.213671070000000, 0.125000000000000 ] mass: 192.217000 reduced_to: 49 - symbol: Ir # 50 coordinates: [ 0.930114920000000, 0.213671070000000, 0.375000000000000 ] mass: 192.217000 reduced_to: 49 - symbol: Ir # 51 coordinates: [ 0.930114920000000, 0.213671070000000, 0.625000000000000 ] mass: 192.217000 reduced_to: 49 - symbol: Ir # 52 coordinates: [ 0.930114920000000, 0.213671070000000, 0.875000000000000 ] mass: 192.217000 reduced_to: 49 - symbol: Ir # 53 coordinates: [ 0.430114920000000, 0.286328930000000, 0.125000000000000 ] mass: 192.217000 reduced_to: 53 - symbol: Ir # 54 coordinates: [ 0.430114920000000, 0.286328930000000, 0.375000000000000 ] mass: 192.217000 reduced_to: 53 - symbol: Ir # 55 coordinates: [ 0.430114920000000, 0.286328930000000, 0.625000000000000 ] mass: 192.217000 reduced_to: 53 - symbol: Ir # 56 coordinates: [ 0.430114920000000, 0.286328930000000, 0.875000000000000 ] mass: 192.217000 reduced_to: 53 - symbol: Ir # 57 coordinates: [ 0.713671070000000, 0.430114920000000, 0.125000000000000 ] mass: 192.217000 reduced_to: 57 - symbol: Ir # 58 coordinates: [ 0.713671070000000, 0.430114920000000, 0.375000000000000 ] mass: 192.217000 reduced_to: 57 - symbol: Ir # 59 coordinates: [ 0.713671070000000, 0.430114920000000, 0.625000000000000 ] mass: 192.217000 reduced_to: 57 - symbol: Ir # 60 coordinates: [ 0.713671070000000, 0.430114920000000, 0.875000000000000 ] mass: 192.217000 reduced_to: 57 - symbol: Ir # 61 coordinates: [ 0.000000000000000, 0.500000000000000, 0.125000000000000 ] mass: 192.217000 reduced_to: 61 - symbol: Ir # 62 coordinates: [ 0.000000000000000, 0.500000000000000, 0.375000000000000 ] mass: 192.217000 reduced_to: 61 - symbol: Ir # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.625000000000000 ] mass: 192.217000 reduced_to: 61 - symbol: Ir # 64 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875000000000000 ] mass: 192.217000 reduced_to: 61 - symbol: Ir # 65 coordinates: [ 0.286328930000000, 0.569885080000000, 0.125000000000000 ] mass: 192.217000 reduced_to: 65 - symbol: Ir # 66 coordinates: [ 0.286328930000000, 0.569885080000000, 0.375000000000000 ] mass: 192.217000 reduced_to: 65 - symbol: Ir # 67 coordinates: [ 0.286328930000000, 0.569885080000000, 0.625000000000000 ] mass: 192.217000 reduced_to: 65 - symbol: Ir # 68 coordinates: [ 0.286328930000000, 0.569885080000000, 0.875000000000000 ] mass: 192.217000 reduced_to: 65 - symbol: Ir # 69 coordinates: [ 0.569885080000000, 0.713671070000000, 0.125000000000000 ] mass: 192.217000 reduced_to: 69 - symbol: Ir # 70 coordinates: [ 0.569885080000000, 0.713671070000000, 0.375000000000000 ] mass: 192.217000 reduced_to: 69 - symbol: Ir # 71 coordinates: [ 0.569885080000000, 0.713671070000000, 0.625000000000000 ] mass: 192.217000 reduced_to: 69 - symbol: Ir # 72 coordinates: [ 0.569885080000000, 0.713671070000000, 0.875000000000000 ] mass: 192.217000 reduced_to: 69 - symbol: Ir # 73 coordinates: [ 0.069885080000000, 0.786328930000000, 0.125000000000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 74 coordinates: [ 0.069885080000000, 0.786328930000000, 0.375000000000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 75 coordinates: [ 0.069885080000000, 0.786328930000000, 0.625000000000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 76 coordinates: [ 0.069885080000000, 0.786328930000000, 0.875000000000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 77 coordinates: [ 0.786328930000000, 0.930114920000000, 0.125000000000000 ] mass: 192.217000 reduced_to: 77 - symbol: Ir # 78 coordinates: [ 0.786328930000000, 0.930114920000000, 0.375000000000000 ] mass: 192.217000 reduced_to: 77 - symbol: Ir # 79 coordinates: [ 0.786328930000000, 0.930114920000000, 0.625000000000000 ] mass: 192.217000 reduced_to: 77 - symbol: Ir # 80 coordinates: [ 0.786328930000000, 0.930114920000000, 0.875000000000000 ] mass: 192.217000 reduced_to: 77born_effective_charge:- # 1 (Mg) - [ 3.248761230000000, 0.351261580000000, 0.000000000000000 ] - [ 0.351261580000000, 3.248761230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.933258750000000 ]- # 2 (Mg) - [ 3.248761230000000, -0.351261580000000, 0.000000000000000 ] - [ -0.351261580000000, 3.248761230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.933258750000000 ]- # 3 (Mg) - [ 3.248761230000000, -0.351261580000000, 0.000000000000000 ] - [ -0.351261580000000, 3.248761230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.933258750000000 ]- # 4 (Mg) - [ 3.248761230000000, 0.351261580000000, 0.000000000000000 ] - [ 0.351261580000000, 3.248761230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.933258750000000 ]- # 5 (Al) - [ 1.542075630000000, -0.073327340000000, 0.000000000000000 ] - [ 0.073327330000000, 1.542075630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.424912560000000 ]- # 6 (Al) - [ 1.542075630000000, 0.073327340000000, 0.000000000000000 ] - [ -0.073327330000000, 1.542075630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.424912560000000 ]- # 7 (B) - [ 2.794184130000000, 1.679854680000000, 0.000000000000000 ] - [ 1.679854680000000, 2.794184130000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.481777270000000 ]- # 8 (B) - [ 2.794184130000000, -1.679854680000000, 0.000000000000000 ] - [ -1.679854680000000, 2.794184130000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.481777270000000 ]- # 9 (B) - [ 2.794184130000000, -1.679854680000000, 0.000000000000000 ] - [ -1.679854680000000, 2.794184130000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.481777270000000 ]- # 10 (B) - [ 2.794184130000000, 1.679854680000000, 0.000000000000000 ] - [ 1.679854680000000, 2.794184130000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.481777270000000 ]- # 11 (Ir) - [ -3.883241390000000, 0.561915120000000, 0.000000000000000 ] - [ 0.561915120000000, -3.883241390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.024475000000000 ]- # 12 (Ir) - [ -4.154558970000000, -2.079636330000000, 0.000000000000000 ] - [ -1.808596690000000, -0.717803510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.819864900000000 ]- # 13 (Ir) - [ -0.717803510000000, 1.808596690000000, 0.000000000000000 ] - [ 2.079636330000000, -4.154558970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.819864900000000 ]- # 14 (Ir) - [ -0.717803510000000, -1.808596690000000, 0.000000000000000 ] - [ -2.079636330000000, -4.154558970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.819864900000000 ]- # 15 (Ir) - [ -4.154558970000000, 2.079636330000000, 0.000000000000000 ] - [ 1.808596690000000, -0.717803510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.819864900000000 ]- # 16 (Ir) - [ -3.883241390000000, -0.561915120000000, 0.000000000000000 ] - [ -0.561915120000000, -3.883241390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.024475000000000 ]- # 17 (Ir) - [ -4.154558970000000, 2.079636330000000, 0.000000000000000 ] - [ 1.808596690000000, -0.717803510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.819864900000000 ]- # 18 (Ir) - [ -0.717803510000000, -1.808596690000000, 0.000000000000000 ] - [ -2.079636330000000, -4.154558970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.819864900000000 ]- # 19 (Ir) - [ -0.717803510000000, 1.808596690000000, 0.000000000000000 ] - [ 2.079636330000000, -4.154558970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.819864900000000 ]- # 20 (Ir) - [ -4.154558970000000, -2.079636330000000, 0.000000000000000 ] - [ -1.808596690000000, -0.717803510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.819864900000000 ]dielectric_constant: - [ 111.616364970000006, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 111.616364970000006, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 148.718451579999993 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0184612800000000, 0.0197509300000000, 0.0000000000000000 ] - [ 0.0389090500000000, 0.0402986000000000, -0.0000866100000000 ] - [ 0.0406372600000000, 0.0402362500000000, 0.0000000000000000 ] - [ 0.0389090500000000, 0.0402986000000000, 0.0000866100000000 ] - [ 0.0409862000000000, -0.0405623400000000, 0.0000000000000000 ] - [ 0.0417479000000000, -0.0401579500000000, -0.0000074300000000 ] - [ 0.0400515000000000, -0.0405946400000000, 0.0000000000000000 ] - [ 0.0417479000000000, -0.0401579500000000, 0.0000074300000000 ] - [ -0.0399623300000000, 0.0405652700000000, 0.0000000000000000 ] - [ -0.0399334400000000, 0.0401579600000000, 0.0002554700000000 ] - [ -0.0397649600000000, 0.0405920500000000, 0.0000000000000000 ] - [ -0.0399334400000000, 0.0401579600000000, -0.0002554700000000 ] - [ -0.0405237200000000, -0.0398340100000000, 0.0000000000000000 ] - 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