# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1360278e-0383-4717-9897-678317d56060/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 IrCl3 / C2/m (12) / materials id 27666](https://mdr.nims.go.jp/datasets/a996cdd4-41f7-4334-9514-65e686a3cb29) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.021377545000000, -5.234010645000000, 0.023491995000000 ] # a - [ 3.021377545000000, 5.234010645000000, 0.023491995000000 ] # b - [ -1.904964710000000, 0.000000000000000, 5.862358520000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.918672990000000, 0.566763190000000, 0.217189670000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.433236810000000, 0.081327010000000, 0.782810330000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.785163940000000, 0.785163940000000, 0.782452020000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.214836060000000, 0.214836060000000, 0.217547980000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.566763190000000, 0.918672990000000, 0.217189670000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.081327010000000, 0.433236810000000, 0.782810330000000 ] mass: 35.453000 - symbol: Ir # 7 coordinates: [ 0.166648610000000, 0.833351390000000, 0.000000000000000 ] mass: 192.217000 - symbol: Ir # 8 coordinates: [ 0.833351390000000, 0.166648610000000, 0.000000000000000 ] mass: 192.217000 reciprocal_lattice: # without 2pi - [ 0.165070368309043, -0.095529037656361, 0.053639371461612 ] # a* - [ 0.165070368309043, 0.095529037656361, 0.053639371461612 ] # b* - [ -0.001322959779322, 0.000000000000000, 0.170149915755688 ] # c*unit_cell: lattice: - [ 6.042755090000000, 0.000000000000000, 0.046983990000000 ] # a - [ 0.000000000000000, 10.468021289999999, 0.000000000000000 ] # b - [ -1.904964710000000, 0.000000000000000, 5.862358520000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.742718090000000, 0.824045100000000, 0.217189670000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.257281910000000, 0.824045100000000, 0.782810330000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.785163940000000, 0.000000000000000, 0.782452020000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.214836060000000, 0.000000000000000, 0.217547980000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.742718090000000, 0.175954900000000, 0.217189670000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.257281910000000, 0.175954900000000, 0.782810330000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.242718090000000, 0.324045100000000, 0.217189670000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 8 coordinates: [ 0.757281910000000, 0.324045100000000, 0.782810330000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 9 coordinates: [ 0.285163940000000, 0.500000000000000, 0.782452020000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 10 coordinates: [ 0.714836060000000, 0.500000000000000, 0.217547980000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 11 coordinates: [ 0.242718090000000, 0.675954900000000, 0.217189670000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 12 coordinates: [ 0.757281910000000, 0.675954900000000, 0.782810330000000 ] mass: 35.453000 reduced_to: 6 - symbol: Ir # 13 coordinates: [ 0.500000000000000, 0.333351390000000, 0.000000000000000 ] mass: 192.217000 reduced_to: 13 - symbol: Ir # 14 coordinates: [ 0.500000000000000, 0.666648610000000, 0.000000000000000 ] mass: 192.217000 reduced_to: 14 - symbol: Ir # 15 coordinates: [ 0.000000000000000, 0.833351390000000, 0.000000000000000 ] mass: 192.217000 reduced_to: 13 - symbol: Ir # 16 coordinates: [ 0.000000000000000, 0.166648610000000, 0.000000000000000 ] mass: 192.217000 reduced_to: 14supercell: lattice: - [ 12.085510180000000, 0.000000000000000, 0.093967980000000 ] # a - [ 0.000000000000000, 20.936042579999999, 0.000000000000000 ] # b - [ -3.809929420000000, 0.000000000000000, 11.724717040000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.371359045000000, 0.412022550000000, 0.108594835000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.871359045000000, 0.412022550000000, 0.108594835000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.371359045000000, 0.912022550000000, 0.108594835000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.871359045000000, 0.912022550000000, 0.108594835000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.371359045000000, 0.412022550000000, 0.608594835000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 6 coordinates: [ 0.871359045000000, 0.412022550000000, 0.608594835000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 7 coordinates: [ 0.371359045000000, 0.912022550000000, 0.608594835000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 8 coordinates: [ 0.871359045000000, 0.912022550000000, 0.608594835000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 9 coordinates: [ 0.128640955000000, 0.412022550000000, 0.391405165000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.628640955000000, 0.412022550000000, 0.391405165000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 11 coordinates: [ 0.128640955000000, 0.912022550000000, 0.391405165000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 12 coordinates: [ 0.628640955000000, 0.912022550000000, 0.391405165000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 13 coordinates: [ 0.128640955000000, 0.412022550000000, 0.891405165000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 14 coordinates: [ 0.628640955000000, 0.412022550000000, 0.891405165000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 15 coordinates: [ 0.128640955000000, 0.912022550000000, 0.891405165000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 16 coordinates: [ 0.628640955000000, 0.912022550000000, 0.891405165000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 17 coordinates: [ 0.392581970000000, 0.000000000000000, 0.391226010000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.892581970000000, 0.000000000000000, 0.391226010000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 19 coordinates: [ 0.392581970000000, 0.500000000000000, 0.391226010000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 20 coordinates: [ 0.892581970000000, 0.500000000000000, 0.391226010000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 21 coordinates: [ 0.392581970000000, 0.000000000000000, 0.891226010000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 22 coordinates: [ 0.892581970000000, 0.000000000000000, 0.891226010000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 23 coordinates: [ 0.392581970000000, 0.500000000000000, 0.891226010000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 24 coordinates: [ 0.892581970000000, 0.500000000000000, 0.891226010000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 25 coordinates: [ 0.107418030000000, 0.000000000000000, 0.108773990000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.607418030000000, 0.000000000000000, 0.108773990000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.107418030000000, 0.500000000000000, 0.108773990000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 28 coordinates: [ 0.607418030000000, 0.500000000000000, 0.108773990000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 29 coordinates: [ 0.107418030000000, 0.000000000000000, 0.608773990000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 30 coordinates: [ 0.607418030000000, 0.000000000000000, 0.608773990000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 31 coordinates: [ 0.107418030000000, 0.500000000000000, 0.608773990000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 32 coordinates: [ 0.607418030000000, 0.500000000000000, 0.608773990000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 33 coordinates: [ 0.371359045000000, 0.087977450000000, 0.108594835000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.871359045000000, 0.087977450000000, 0.108594835000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.371359045000000, 0.587977450000000, 0.108594835000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.871359045000000, 0.587977450000000, 0.108594835000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.371359045000000, 0.087977450000000, 0.608594835000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 38 coordinates: [ 0.871359045000000, 0.087977450000000, 0.608594835000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 39 coordinates: [ 0.371359045000000, 0.587977450000000, 0.608594835000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 40 coordinates: [ 0.871359045000000, 0.587977450000000, 0.608594835000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 41 coordinates: [ 0.128640955000000, 0.087977450000000, 0.391405165000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.628640955000000, 0.087977450000000, 0.391405165000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.128640955000000, 0.587977450000000, 0.391405165000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.628640955000000, 0.587977450000000, 0.391405165000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.128640955000000, 0.087977450000000, 0.891405165000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 46 coordinates: [ 0.628640955000000, 0.087977450000000, 0.891405165000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 47 coordinates: [ 0.128640955000000, 0.587977450000000, 0.891405165000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 48 coordinates: [ 0.628640955000000, 0.587977450000000, 0.891405165000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 49 coordinates: [ 0.121359045000000, 0.162022550000000, 0.108594835000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 50 coordinates: [ 0.621359045000000, 0.162022550000000, 0.108594835000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 51 coordinates: [ 0.121359045000000, 0.662022550000000, 0.108594835000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 52 coordinates: [ 0.621359045000000, 0.662022550000000, 0.108594835000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 53 coordinates: [ 0.121359045000000, 0.162022550000000, 0.608594835000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 54 coordinates: [ 0.621359045000000, 0.162022550000000, 0.608594835000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 55 coordinates: [ 0.121359045000000, 0.662022550000000, 0.608594835000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 56 coordinates: [ 0.621359045000000, 0.662022550000000, 0.608594835000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 57 coordinates: [ 0.378640955000000, 0.162022550000000, 0.391405165000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 58 coordinates: [ 0.878640955000000, 0.162022550000000, 0.391405165000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 59 coordinates: [ 0.378640955000000, 0.662022550000000, 0.391405165000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 60 coordinates: [ 0.878640955000000, 0.662022550000000, 0.391405165000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 61 coordinates: [ 0.378640955000000, 0.162022550000000, 0.891405165000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 62 coordinates: [ 0.878640955000000, 0.162022550000000, 0.891405165000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 63 coordinates: [ 0.378640955000000, 0.662022550000000, 0.891405165000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 64 coordinates: [ 0.878640955000000, 0.662022550000000, 0.891405165000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 65 coordinates: [ 0.142581970000000, 0.250000000000000, 0.391226010000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 66 coordinates: [ 0.642581970000000, 0.250000000000000, 0.391226010000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 67 coordinates: [ 0.142581970000000, 0.750000000000000, 0.391226010000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 68 coordinates: [ 0.642581970000000, 0.750000000000000, 0.391226010000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 69 coordinates: [ 0.142581970000000, 0.250000000000000, 0.891226010000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 70 coordinates: [ 0.642581970000000, 0.250000000000000, 0.891226010000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 71 coordinates: [ 0.142581970000000, 0.750000000000000, 0.891226010000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 72 coordinates: [ 0.642581970000000, 0.750000000000000, 0.891226010000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 73 coordinates: [ 0.357418030000000, 0.250000000000000, 0.108773990000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 74 coordinates: [ 0.857418030000000, 0.250000000000000, 0.108773990000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 75 coordinates: [ 0.357418030000000, 0.750000000000000, 0.108773990000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 76 coordinates: [ 0.857418030000000, 0.750000000000000, 0.108773990000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 77 coordinates: [ 0.357418030000000, 0.250000000000000, 0.608773990000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 78 coordinates: [ 0.857418030000000, 0.250000000000000, 0.608773990000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 79 coordinates: [ 0.357418030000000, 0.750000000000000, 0.608773990000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 80 coordinates: [ 0.857418030000000, 0.750000000000000, 0.608773990000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 81 coordinates: [ 0.121359045000000, 0.337977450000000, 0.108594835000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 82 coordinates: [ 0.621359045000000, 0.337977450000000, 0.108594835000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 83 coordinates: [ 0.121359045000000, 0.837977450000000, 0.108594835000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 84 coordinates: [ 0.621359045000000, 0.837977450000000, 0.108594835000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 85 coordinates: [ 0.121359045000000, 0.337977450000000, 0.608594835000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 86 coordinates: [ 0.621359045000000, 0.337977450000000, 0.608594835000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 87 coordinates: [ 0.121359045000000, 0.837977450000000, 0.608594835000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 88 coordinates: [ 0.621359045000000, 0.837977450000000, 0.608594835000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 89 coordinates: [ 0.378640955000000, 0.337977450000000, 0.391405165000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 90 coordinates: [ 0.878640955000000, 0.337977450000000, 0.391405165000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 91 coordinates: [ 0.378640955000000, 0.837977450000000, 0.391405165000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 92 coordinates: [ 0.878640955000000, 0.837977450000000, 0.391405165000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 93 coordinates: [ 0.378640955000000, 0.337977450000000, 0.891405165000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 94 coordinates: [ 0.878640955000000, 0.337977450000000, 0.891405165000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 95 coordinates: [ 0.378640955000000, 0.837977450000000, 0.891405165000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 96 coordinates: [ 0.878640955000000, 0.837977450000000, 0.891405165000000 ] mass: 35.453000 reduced_to: 41 - symbol: Ir # 97 coordinates: [ 0.250000000000000, 0.166675695000000, 0.000000000000000 ] mass: 192.217000 reduced_to: 97 - symbol: Ir # 98 coordinates: [ 0.750000000000000, 0.166675695000000, 0.000000000000000 ] mass: 192.217000 reduced_to: 97 - symbol: Ir # 99 coordinates: [ 0.250000000000000, 0.666675695000000, 0.000000000000000 ] mass: 192.217000 reduced_to: 97 - symbol: Ir # 100 coordinates: [ 0.750000000000000, 0.666675695000000, 0.000000000000000 ] mass: 192.217000 reduced_to: 97 - symbol: Ir # 101 coordinates: [ 0.250000000000000, 0.166675695000000, 0.500000000000000 ] mass: 192.217000 reduced_to: 97 - symbol: Ir # 102 coordinates: [ 0.750000000000000, 0.166675695000000, 0.500000000000000 ] mass: 192.217000 reduced_to: 97 - symbol: Ir # 103 coordinates: [ 0.250000000000000, 0.666675695000000, 0.500000000000000 ] mass: 192.217000 reduced_to: 97 - symbol: Ir # 104 coordinates: [ 0.750000000000000, 0.666675695000000, 0.500000000000000 ] mass: 192.217000 reduced_to: 97 - symbol: Ir # 105 coordinates: [ 0.250000000000000, 0.333324305000000, 0.000000000000000 ] mass: 192.217000 reduced_to: 105 - symbol: Ir # 106 coordinates: [ 0.750000000000000, 0.333324305000000, 0.000000000000000 ] mass: 192.217000 reduced_to: 105 - symbol: Ir # 107 coordinates: [ 0.250000000000000, 0.833324305000000, 0.000000000000000 ] mass: 192.217000 reduced_to: 105 - symbol: Ir # 108 coordinates: [ 0.750000000000000, 0.833324305000000, 0.000000000000000 ] mass: 192.217000 reduced_to: 105 - symbol: Ir # 109 coordinates: [ 0.250000000000000, 0.333324305000000, 0.500000000000000 ] mass: 192.217000 reduced_to: 105 - symbol: Ir # 110 coordinates: [ 0.750000000000000, 0.333324305000000, 0.500000000000000 ] mass: 192.217000 reduced_to: 105 - symbol: Ir # 111 coordinates: [ 0.250000000000000, 0.833324305000000, 0.500000000000000 ] mass: 192.217000 reduced_to: 105 - symbol: Ir # 112 coordinates: [ 0.750000000000000, 0.833324305000000, 0.500000000000000 ] mass: 192.217000 reduced_to: 105 - symbol: Ir # 113 coordinates: [ 0.000000000000000, 0.416675695000000, 0.000000000000000 ] mass: 192.217000 reduced_to: 97 - symbol: Ir # 114 coordinates: [ 0.500000000000000, 0.416675695000000, 0.000000000000000 ] mass: 192.217000 reduced_to: 97 - symbol: Ir # 115 coordinates: [ 0.000000000000000, 0.916675695000000, 0.000000000000000 ] mass: 192.217000 reduced_to: 97 - symbol: Ir # 116 coordinates: [ 0.500000000000000, 0.916675695000000, 0.000000000000000 ] mass: 192.217000 reduced_to: 97 - symbol: Ir # 117 coordinates: [ 0.000000000000000, 0.416675695000000, 0.500000000000000 ] mass: 192.217000 reduced_to: 97 - symbol: Ir # 118 coordinates: [ 0.500000000000000, 0.416675695000000, 0.500000000000000 ] mass: 192.217000 reduced_to: 97 - symbol: Ir # 119 coordinates: [ 0.000000000000000, 0.916675695000000, 0.500000000000000 ] mass: 192.217000 reduced_to: 97 - symbol: Ir # 120 coordinates: [ 0.500000000000000, 0.916675695000000, 0.500000000000000 ] mass: 192.217000 reduced_to: 97 - symbol: Ir # 121 coordinates: [ 0.000000000000000, 0.083324305000000, 0.000000000000000 ] mass: 192.217000 reduced_to: 105 - symbol: Ir # 122 coordinates: [ 0.500000000000000, 0.083324305000000, 0.000000000000000 ] mass: 192.217000 reduced_to: 105 - symbol: Ir # 123 coordinates: [ 0.000000000000000, 0.583324305000000, 0.000000000000000 ] mass: 192.217000 reduced_to: 105 - symbol: Ir # 124 coordinates: [ 0.500000000000000, 0.583324305000000, 0.000000000000000 ] mass: 192.217000 reduced_to: 105 - symbol: Ir # 125 coordinates: [ 0.000000000000000, 0.083324305000000, 0.500000000000000 ] mass: 192.217000 reduced_to: 105 - symbol: Ir # 126 coordinates: [ 0.500000000000000, 0.083324305000000, 0.500000000000000 ] mass: 192.217000 reduced_to: 105 - symbol: Ir # 127 coordinates: [ 0.000000000000000, 0.583324305000000, 0.500000000000000 ] mass: 192.217000 reduced_to: 105 - symbol: Ir # 128 coordinates: [ 0.500000000000000, 0.583324305000000, 0.500000000000000 ] mass: 192.217000 reduced_to: 105born_effective_charge:- # 1 (Cl) - [ -0.730855780000000, -0.324161660000000, 0.297078980000000 ] - [ -0.320076230000000, -0.336805070000000, -0.520559590000000 ] - [ 0.124220070000000, -0.208789420000000, -0.146707210000000 ]- # 2 (Cl) - [ -0.730855780000000, 0.324161660000000, 0.297078980000000 ] - [ 0.320076230000000, -0.336805070000000, 0.520559590000000 ] - [ 0.124220070000000, 0.208789420000000, -0.146707210000000 ]- # 3 (Cl) - [ -0.136655810000000, 0.000000000000000, -0.609771570000000 ] - [ -0.000000000000000, -0.917672400000000, 0.000000000000000 ] - [ -0.250019480000000, -0.000000000000000, -0.186815550000000 ]- # 4 (Cl) - [ -0.136655810000000, 0.000000000000000, -0.609771570000000 ] - [ -0.000000000000000, -0.917672400000000, 0.000000000000000 ] - [ -0.250019480000000, -0.000000000000000, -0.186815550000000 ]- # 5 (Cl) - [ -0.730855780000000, 0.324161660000000, 0.297078980000000 ] - [ 0.320076230000000, -0.336805070000000, 0.520559590000000 ] - [ 0.124220070000000, 0.208789420000000, -0.146707210000000 ]- # 6 (Cl) - [ -0.730855780000000, -0.324161660000000, 0.297078980000000 ] - [ -0.320076230000000, -0.336805070000000, -0.520559590000000 ] - [ 0.124220070000000, -0.208789420000000, -0.146707210000000 ]- # 7 (Ir) - [ 1.598367370000000, 0.000000000000000, 0.015613620000000 ] - [ -0.000000000000000, 1.591282550000000, -0.000000000000000 ] - [ 0.001579350000000, 0.000000000000000, 0.480229960000000 ]- # 8 (Ir) - [ 1.598367370000000, 0.000000000000000, 0.015613620000000 ] - [ -0.000000000000000, 1.591282550000000, -0.000000000000000 ] - [ 0.001579350000000, 0.000000000000000, 0.480229960000000 ]dielectric_constant: - [ 5.589306430000000, 0.000000000000000, -0.014552410000000 ] - [ 0.000000000000000, 5.585777610000000, 0.000000000000000 ] - [ -0.014553120000000, 0.000000000000000, 3.308630510000000 ]displacements:- atom: 1 displacement: [ 0.0099996977403893, 0.0000000000000000, 0.0000777502466408 ] forces: - [ -0.1014389700000000, -0.0256307100000000, 0.0195967400000000 ] - [ -0.0003574700000000, -0.0002051400000000, -0.0006645300000000 ] - [ -0.0003607000000000, -0.0001501400000000, -0.0004509100000000 ] - [ -0.0003687700000000, -0.0001633600000000, -0.0004701100000000 ] - 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