# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b01e8770-a76b-4baa-ac46-309b84f2eb01/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 Tl2Hg2PdCl8 / C2/m (12) / materials id 569675](https://mdr.nims.go.jp/datasets/c5e12c8a-0ec6-47b0-84e0-4a05e86d0c47) ## 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:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.599704275000000, -3.302794985000000, 0.048316485000000 ] # a - [ 5.599704275000000, 3.302794985000000, 0.048316485000000 ] # b - [ -3.111475500000000, 0.000000000000000, 9.055364120000000 ] # c points: - symbol: Tl # 1 coordinates: [ 0.602731500000000, 0.602731500000000, 0.836594010000000 ] mass: 204.383300 - symbol: Tl # 2 coordinates: [ 0.397268500000000, 0.397268500000000, 0.163405990000000 ] mass: 204.383300 - symbol: Hg # 3 coordinates: [ 0.865977980000000, 0.865977980000000, 0.597003720000000 ] mass: 200.590000 - symbol: Hg # 4 coordinates: [ 0.134022020000000, 0.134022020000000, 0.402996280000000 ] mass: 200.590000 - symbol: Pd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 - symbol: Cl # 6 coordinates: [ 0.105652280000000, 0.621758600000000, 0.870210970000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.621758600000000, 0.105652280000000, 0.870210970000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.647205020000000, 0.647205020000000, 0.495511710000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.894347720000000, 0.378241400000000, 0.129789030000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.085899720000000, 0.085899720000000, 0.694430850000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.352794980000000, 0.352794980000000, 0.504488290000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.378241400000000, 0.894347720000000, 0.129789030000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.914100280000000, 0.914100280000000, 0.305569150000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.089026486663397, -0.151386932059302, 0.030590015866114 ] # a* - [ 0.089026486663397, 0.151386932059303, 0.030590015866114 ] # b* - [ -0.000950032897733, -0.000000000000000, 0.110105345594265 ] # c*unit_cell: lattice: - [ 11.199408549999999, 0.000000000000000, 0.096632970000000 ] # a - [ 0.000000000000000, 6.605589970000000, 0.000000000000000 ] # b - [ -3.111475500000000, 0.000000000000000, 9.055364120000000 ] # c points: - symbol: Tl # 1 coordinates: [ 0.602731500000000, 0.000000000000000, 0.836594010000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 2 coordinates: [ 0.397268500000000, 0.000000000000000, 0.163405990000000 ] mass: 204.383300 reduced_to: 2 - symbol: Tl # 3 coordinates: [ 0.102731500000000, 0.500000000000000, 0.836594010000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 4 coordinates: [ 0.897268500000000, 0.500000000000000, 0.163405990000000 ] mass: 204.383300 reduced_to: 2 - symbol: Hg # 5 coordinates: [ 0.865977980000000, 0.000000000000000, 0.597003720000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 6 coordinates: [ 0.134022020000000, 0.000000000000000, 0.402996280000000 ] mass: 200.590000 reduced_to: 6 - symbol: Hg # 7 coordinates: [ 0.365977980000000, 0.500000000000000, 0.597003720000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 8 coordinates: [ 0.634022020000000, 0.500000000000000, 0.402996280000000 ] mass: 200.590000 reduced_to: 6 - symbol: Pd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 9 - symbol: Pd # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 9 - symbol: Cl # 11 coordinates: [ 0.363705440000000, 0.258053160000000, 0.870210970000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.363705440000000, 0.741946840000000, 0.870210970000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.647205020000000, 0.000000000000000, 0.495511710000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.636294560000000, 0.741946840000000, 0.129789030000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.085899720000000, 0.000000000000000, 0.694430850000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.352794980000000, 0.000000000000000, 0.504488290000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.636294560000000, 0.258053160000000, 0.129789030000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.914100280000000, 0.000000000000000, 0.305569150000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.863705440000000, 0.758053160000000, 0.870210970000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 20 coordinates: [ 0.863705440000000, 0.241946840000000, 0.870210970000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 21 coordinates: [ 0.147205020000000, 0.500000000000000, 0.495511710000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 22 coordinates: [ 0.136294560000000, 0.241946840000000, 0.129789030000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 23 coordinates: [ 0.585899720000000, 0.500000000000000, 0.694430850000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 24 coordinates: [ 0.852794980000000, 0.500000000000000, 0.504488290000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 25 coordinates: [ 0.136294560000000, 0.758053160000000, 0.129789030000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 26 coordinates: [ 0.414100280000000, 0.500000000000000, 0.305569150000000 ] mass: 35.453000 reduced_to: 18supercell: lattice: - [ 11.199408549999999, 0.000000000000000, 0.096632970000000 ] # a - [ 0.000000000000000, 13.211179939999999, 0.000000000000000 ] # b - [ -6.222951000000000, 0.000000000000000, 18.110728240000000 ] # c points: - symbol: Tl # 1 coordinates: [ 0.602731500000000, 0.000000000000000, 0.418297005000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 2 coordinates: [ 0.602731500000000, 0.500000000000000, 0.418297005000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 3 coordinates: [ 0.602731500000000, 0.000000000000000, 0.918297005000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 4 coordinates: [ 0.602731500000000, 0.500000000000000, 0.918297005000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 5 coordinates: [ 0.397268500000000, 0.000000000000000, 0.081702995000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 6 coordinates: [ 0.397268500000000, 0.500000000000000, 0.081702995000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 7 coordinates: [ 0.397268500000000, 0.000000000000000, 0.581702995000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 8 coordinates: [ 0.397268500000000, 0.500000000000000, 0.581702995000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 9 coordinates: [ 0.102731500000000, 0.250000000000000, 0.418297005000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 10 coordinates: [ 0.102731500000000, 0.750000000000000, 0.418297005000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 11 coordinates: [ 0.102731500000000, 0.250000000000000, 0.918297005000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 12 coordinates: [ 0.102731500000000, 0.750000000000000, 0.918297005000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 13 coordinates: [ 0.897268500000000, 0.250000000000000, 0.081702995000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 14 coordinates: [ 0.897268500000000, 0.750000000000000, 0.081702995000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 15 coordinates: [ 0.897268500000000, 0.250000000000000, 0.581702995000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 16 coordinates: [ 0.897268500000000, 0.750000000000000, 0.581702995000000 ] mass: 204.383300 reduced_to: 5 - symbol: Hg # 17 coordinates: [ 0.865977980000000, 0.000000000000000, 0.298501860000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 18 coordinates: [ 0.865977980000000, 0.500000000000000, 0.298501860000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 19 coordinates: [ 0.865977980000000, 0.000000000000000, 0.798501860000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 20 coordinates: [ 0.865977980000000, 0.500000000000000, 0.798501860000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 21 coordinates: [ 0.134022020000000, 0.000000000000000, 0.201498140000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 22 coordinates: [ 0.134022020000000, 0.500000000000000, 0.201498140000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 23 coordinates: [ 0.134022020000000, 0.000000000000000, 0.701498140000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 24 coordinates: [ 0.134022020000000, 0.500000000000000, 0.701498140000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 25 coordinates: [ 0.365977980000000, 0.250000000000000, 0.298501860000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 26 coordinates: [ 0.365977980000000, 0.750000000000000, 0.298501860000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 27 coordinates: [ 0.365977980000000, 0.250000000000000, 0.798501860000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 28 coordinates: [ 0.365977980000000, 0.750000000000000, 0.798501860000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 29 coordinates: [ 0.634022020000000, 0.250000000000000, 0.201498140000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 30 coordinates: [ 0.634022020000000, 0.750000000000000, 0.201498140000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 31 coordinates: [ 0.634022020000000, 0.250000000000000, 0.701498140000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 32 coordinates: [ 0.634022020000000, 0.750000000000000, 0.701498140000000 ] mass: 200.590000 reduced_to: 21 - symbol: Pd # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 33 - symbol: Pd # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 33 - symbol: Pd # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 33 - symbol: Pd # 36 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 33 - symbol: Pd # 37 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 33 - symbol: Pd # 38 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 33 - symbol: Pd # 39 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 33 - symbol: Pd # 40 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 33 - symbol: Cl # 41 coordinates: [ 0.363705440000000, 0.129026580000000, 0.435105485000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.363705440000000, 0.629026580000000, 0.435105485000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.363705440000000, 0.129026580000000, 0.935105485000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.363705440000000, 0.629026580000000, 0.935105485000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.363705440000000, 0.370973420000000, 0.435105485000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.363705440000000, 0.870973420000000, 0.435105485000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.363705440000000, 0.370973420000000, 0.935105485000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 48 coordinates: [ 0.363705440000000, 0.870973420000000, 0.935105485000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 49 coordinates: [ 0.647205020000000, 0.000000000000000, 0.247755855000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.647205020000000, 0.500000000000000, 0.247755855000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.647205020000000, 0.000000000000000, 0.747755855000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.647205020000000, 0.500000000000000, 0.747755855000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.636294560000000, 0.370973420000000, 0.064894515000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.636294560000000, 0.870973420000000, 0.064894515000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.636294560000000, 0.370973420000000, 0.564894515000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 56 coordinates: [ 0.636294560000000, 0.870973420000000, 0.564894515000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 57 coordinates: [ 0.085899720000000, 0.000000000000000, 0.347215425000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.085899720000000, 0.500000000000000, 0.347215425000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.085899720000000, 0.000000000000000, 0.847215425000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.085899720000000, 0.500000000000000, 0.847215425000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.352794980000000, 0.000000000000000, 0.252244145000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.352794980000000, 0.500000000000000, 0.252244145000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.352794980000000, 0.000000000000000, 0.752244145000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 64 coordinates: [ 0.352794980000000, 0.500000000000000, 0.752244145000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 65 coordinates: [ 0.636294560000000, 0.129026580000000, 0.064894515000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.636294560000000, 0.629026580000000, 0.064894515000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 67 coordinates: [ 0.636294560000000, 0.129026580000000, 0.564894515000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 68 coordinates: [ 0.636294560000000, 0.629026580000000, 0.564894515000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 69 coordinates: [ 0.914100280000000, 0.000000000000000, 0.152784575000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 70 coordinates: [ 0.914100280000000, 0.500000000000000, 0.152784575000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 71 coordinates: [ 0.914100280000000, 0.000000000000000, 0.652784575000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 72 coordinates: [ 0.914100280000000, 0.500000000000000, 0.652784575000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 73 coordinates: [ 0.863705440000000, 0.379026580000000, 0.435105485000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 74 coordinates: [ 0.863705440000000, 0.879026580000000, 0.435105485000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 75 coordinates: [ 0.863705440000000, 0.379026580000000, 0.935105485000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 76 coordinates: [ 0.863705440000000, 0.879026580000000, 0.935105485000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 77 coordinates: [ 0.863705440000000, 0.120973420000000, 0.435105485000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 78 coordinates: [ 0.863705440000000, 0.620973420000000, 0.435105485000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 79 coordinates: [ 0.863705440000000, 0.120973420000000, 0.935105485000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 80 coordinates: [ 0.863705440000000, 0.620973420000000, 0.935105485000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 81 coordinates: [ 0.147205020000000, 0.250000000000000, 0.247755855000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 82 coordinates: [ 0.147205020000000, 0.750000000000000, 0.247755855000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 83 coordinates: [ 0.147205020000000, 0.250000000000000, 0.747755855000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 84 coordinates: [ 0.147205020000000, 0.750000000000000, 0.747755855000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 85 coordinates: [ 0.136294560000000, 0.120973420000000, 0.064894515000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 86 coordinates: [ 0.136294560000000, 0.620973420000000, 0.064894515000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 87 coordinates: [ 0.136294560000000, 0.120973420000000, 0.564894515000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 88 coordinates: [ 0.136294560000000, 0.620973420000000, 0.564894515000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 89 coordinates: [ 0.585899720000000, 0.250000000000000, 0.347215425000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 90 coordinates: [ 0.585899720000000, 0.750000000000000, 0.347215425000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 91 coordinates: [ 0.585899720000000, 0.250000000000000, 0.847215425000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 92 coordinates: [ 0.585899720000000, 0.750000000000000, 0.847215425000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 93 coordinates: [ 0.852794980000000, 0.250000000000000, 0.252244145000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 94 coordinates: [ 0.852794980000000, 0.750000000000000, 0.252244145000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 95 coordinates: [ 0.852794980000000, 0.250000000000000, 0.752244145000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 96 coordinates: [ 0.852794980000000, 0.750000000000000, 0.752244145000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 97 coordinates: [ 0.136294560000000, 0.379026580000000, 0.064894515000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 98 coordinates: [ 0.136294560000000, 0.879026580000000, 0.064894515000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 99 coordinates: [ 0.136294560000000, 0.379026580000000, 0.564894515000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 100 coordinates: [ 0.136294560000000, 0.879026580000000, 0.564894515000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 101 coordinates: [ 0.414100280000000, 0.250000000000000, 0.152784575000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 102 coordinates: [ 0.414100280000000, 0.750000000000000, 0.152784575000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 103 coordinates: [ 0.414100280000000, 0.250000000000000, 0.652784575000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 104 coordinates: [ 0.414100280000000, 0.750000000000000, 0.652784575000000 ] mass: 35.453000 reduced_to: 69born_effective_charge:- # 1 (Tl) - [ 2.266393670000000, -0.000000000000000, -0.256684040000000 ] - [ -0.000000000000000, 1.919108770000000, 0.000000000000000 ] - [ -0.140573020000000, -0.000000000000000, 1.657416510000000 ]- # 2 (Tl) - [ 2.266393670000000, -0.000000000000000, -0.256684040000000 ] - [ -0.000000000000000, 1.919108770000000, 0.000000000000000 ] - [ -0.140573020000000, -0.000000000000000, 1.657416510000000 ]- # 3 (Hg) - [ 2.400575460000000, -0.000000000000000, 0.066833050000000 ] - [ -0.000000000000000, 1.476645920000000, -0.000000000000000 ] - [ -0.024443350000000, 0.000000000000000, 2.549069490000000 ]- # 4 (Hg) - [ 2.400575460000000, -0.000000000000000, 0.066833050000000 ] - [ -0.000000000000000, 1.476645920000000, -0.000000000000000 ] - [ -0.024443350000000, 0.000000000000000, 2.549069490000000 ]- # 5 (Pd) - [ 0.507281910000000, 0.000000000000000, 0.522384580000000 ] - [ 0.000000000000000, 1.003361440000000, -0.000000000000000 ] - [ 0.442288260000000, -0.000000000000000, 0.778158240000000 ]- # 6 (Cl) - [ -1.168352380000000, -0.064471430000000, 0.008697370000000 ] - [ -0.088834890000000, -1.081554950000000, 0.067523350000000 ] - [ 0.058751580000000, 0.078428880000000, -1.136308090000000 ]- # 7 (Cl) - [ -1.168352380000000, 0.064471430000000, 0.008697370000000 ] - [ 0.088834890000000, -1.081554950000000, -0.067523350000000 ] - 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