# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/94186362-9021-4229-9f86-d1a657260be9/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 HoCuS2 / P2_12_12_1 (19) / materials id 560611](https://mdr.nims.go.jp/datasets/318fb8a3-62ba-4135-8571-04d85df56ee7) ## 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_12_12_1" number: 19 Hall_symbol: "P 2ac 2ab"supercell_matrix:- [ 4, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.877202500000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.146676660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.176480829999999 ] # c points: - symbol: Ho # 1 coordinates: [ 0.250264940000000, 0.254243970000000, 0.132418090000000 ] mass: 164.930320 - symbol: Ho # 2 coordinates: [ 0.750264940000000, 0.245756030000000, 0.867581910000000 ] mass: 164.930320 - symbol: Ho # 3 coordinates: [ 0.249735060000000, 0.745756030000000, 0.632418090000000 ] mass: 164.930320 - symbol: Ho # 4 coordinates: [ 0.749735060000000, 0.754243970000000, 0.367581910000000 ] mass: 164.930320 - symbol: Cu # 5 coordinates: [ 0.749648480000000, 0.379614980000000, 0.541743450000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.249648480000000, 0.120385020000000, 0.458256550000000 ] mass: 63.546000 - symbol: Cu # 7 coordinates: [ 0.250351520000000, 0.879614980000000, 0.958256550000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.750351520000000, 0.620385020000000, 0.041743450000000 ] mass: 63.546000 - symbol: S # 9 coordinates: [ 0.249723460000000, 0.501136700000000, 0.457844440000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.750251980000000, 0.496039740000000, 0.204173860000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.250251980000000, 0.003960260000000, 0.795826140000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.249748020000000, 0.996039740000000, 0.295826140000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.250276540000000, 0.498863300000000, 0.957844440000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.749723460000000, 0.998863300000000, 0.542155560000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.749748020000000, 0.503960260000000, 0.704173860000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.750276540000000, 0.001136700000000, 0.042155560000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.257917918911896, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.162689540269392, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.075892798153147 ] # c*unit_cell: lattice: - [ 3.877202500000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.146676660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.176480829999999 ] # c points: - symbol: Ho # 1 coordinates: [ 0.250264940000000, 0.254243970000000, 0.132418090000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 2 coordinates: [ 0.750264940000000, 0.245756030000000, 0.867581910000000 ] mass: 164.930320 reduced_to: 2 - symbol: Ho # 3 coordinates: [ 0.249735060000000, 0.745756030000000, 0.632418090000000 ] mass: 164.930320 reduced_to: 3 - symbol: Ho # 4 coordinates: [ 0.749735060000000, 0.754243970000000, 0.367581910000000 ] mass: 164.930320 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.749648480000000, 0.379614980000000, 0.541743450000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.249648480000000, 0.120385020000000, 0.458256550000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.250351520000000, 0.879614980000000, 0.958256550000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.750351520000000, 0.620385020000000, 0.041743450000000 ] mass: 63.546000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.249723460000000, 0.501136700000000, 0.457844440000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.750251980000000, 0.496039740000000, 0.204173860000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.250251980000000, 0.003960260000000, 0.795826140000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.249748020000000, 0.996039740000000, 0.295826140000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.250276540000000, 0.498863300000000, 0.957844440000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.749723460000000, 0.998863300000000, 0.542155560000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.749748020000000, 0.503960260000000, 0.704173860000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.750276540000000, 0.001136700000000, 0.042155560000000 ] mass: 32.065000 reduced_to: 16supercell: lattice: - [ 15.508810000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.293353320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.176480829999999 ] # c points: - symbol: Ho # 1 coordinates: [ 0.062566235000000, 0.127121985000000, 0.132418090000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 2 coordinates: [ 0.312566235000000, 0.127121985000000, 0.132418090000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 3 coordinates: [ 0.562566235000000, 0.127121985000000, 0.132418090000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 4 coordinates: [ 0.812566235000000, 0.127121985000000, 0.132418090000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 5 coordinates: [ 0.062566235000000, 0.627121985000000, 0.132418090000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 6 coordinates: [ 0.312566235000000, 0.627121985000000, 0.132418090000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 7 coordinates: [ 0.562566235000000, 0.627121985000000, 0.132418090000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 8 coordinates: [ 0.812566235000000, 0.627121985000000, 0.132418090000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 9 coordinates: [ 0.187566235000000, 0.122878015000000, 0.867581910000000 ] mass: 164.930320 reduced_to: 9 - symbol: Ho # 10 coordinates: [ 0.437566235000000, 0.122878015000000, 0.867581910000000 ] mass: 164.930320 reduced_to: 9 - symbol: Ho # 11 coordinates: [ 0.687566235000000, 0.122878015000000, 0.867581910000000 ] mass: 164.930320 reduced_to: 9 - symbol: Ho # 12 coordinates: [ 0.937566235000000, 0.122878015000000, 0.867581910000000 ] mass: 164.930320 reduced_to: 9 - symbol: Ho # 13 coordinates: [ 0.187566235000000, 0.622878015000000, 0.867581910000000 ] mass: 164.930320 reduced_to: 9 - symbol: Ho # 14 coordinates: [ 0.437566235000000, 0.622878015000000, 0.867581910000000 ] mass: 164.930320 reduced_to: 9 - symbol: Ho # 15 coordinates: [ 0.687566235000000, 0.622878015000000, 0.867581910000000 ] mass: 164.930320 reduced_to: 9 - symbol: Ho # 16 coordinates: [ 0.937566235000000, 0.622878015000000, 0.867581910000000 ] mass: 164.930320 reduced_to: 9 - symbol: Ho # 17 coordinates: [ 0.062433765000000, 0.372878015000000, 0.632418090000000 ] mass: 164.930320 reduced_to: 17 - symbol: Ho # 18 coordinates: [ 0.312433765000000, 0.372878015000000, 0.632418090000000 ] mass: 164.930320 reduced_to: 17 - symbol: Ho # 19 coordinates: [ 0.562433765000000, 0.372878015000000, 0.632418090000000 ] mass: 164.930320 reduced_to: 17 - symbol: Ho # 20 coordinates: [ 0.812433765000000, 0.372878015000000, 0.632418090000000 ] mass: 164.930320 reduced_to: 17 - symbol: Ho # 21 coordinates: [ 0.062433765000000, 0.872878015000000, 0.632418090000000 ] mass: 164.930320 reduced_to: 17 - symbol: Ho # 22 coordinates: [ 0.312433765000000, 0.872878015000000, 0.632418090000000 ] mass: 164.930320 reduced_to: 17 - symbol: Ho # 23 coordinates: [ 0.562433765000000, 0.872878015000000, 0.632418090000000 ] mass: 164.930320 reduced_to: 17 - symbol: Ho # 24 coordinates: [ 0.812433765000000, 0.872878015000000, 0.632418090000000 ] mass: 164.930320 reduced_to: 17 - symbol: Ho # 25 coordinates: [ 0.187433765000000, 0.377121985000000, 0.367581910000000 ] mass: 164.930320 reduced_to: 25 - symbol: Ho # 26 coordinates: [ 0.437433765000000, 0.377121985000000, 0.367581910000000 ] mass: 164.930320 reduced_to: 25 - symbol: Ho # 27 coordinates: [ 0.687433765000000, 0.377121985000000, 0.367581910000000 ] mass: 164.930320 reduced_to: 25 - symbol: Ho # 28 coordinates: [ 0.937433765000000, 0.377121985000000, 0.367581910000000 ] mass: 164.930320 reduced_to: 25 - symbol: Ho # 29 coordinates: [ 0.187433765000000, 0.877121985000000, 0.367581910000000 ] mass: 164.930320 reduced_to: 25 - symbol: Ho # 30 coordinates: [ 0.437433765000000, 0.877121985000000, 0.367581910000000 ] mass: 164.930320 reduced_to: 25 - symbol: Ho # 31 coordinates: [ 0.687433765000000, 0.877121985000000, 0.367581910000000 ] mass: 164.930320 reduced_to: 25 - symbol: Ho # 32 coordinates: [ 0.937433765000000, 0.877121985000000, 0.367581910000000 ] mass: 164.930320 reduced_to: 25 - symbol: Cu # 33 coordinates: [ 0.187412120000000, 0.189807490000000, 0.541743450000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 34 coordinates: [ 0.437412120000000, 0.189807490000000, 0.541743450000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 35 coordinates: [ 0.687412120000000, 0.189807490000000, 0.541743450000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 36 coordinates: [ 0.937412120000000, 0.189807490000000, 0.541743450000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 37 coordinates: [ 0.187412120000000, 0.689807490000000, 0.541743450000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 38 coordinates: [ 0.437412120000000, 0.689807490000000, 0.541743450000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 39 coordinates: [ 0.687412120000000, 0.689807490000000, 0.541743450000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 40 coordinates: [ 0.937412120000000, 0.689807490000000, 0.541743450000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 41 coordinates: [ 0.062412120000000, 0.060192510000000, 0.458256550000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 42 coordinates: [ 0.312412120000000, 0.060192510000000, 0.458256550000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 43 coordinates: [ 0.562412120000000, 0.060192510000000, 0.458256550000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 44 coordinates: [ 0.812412120000000, 0.060192510000000, 0.458256550000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 45 coordinates: [ 0.062412120000000, 0.560192510000000, 0.458256550000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 46 coordinates: [ 0.312412120000000, 0.560192510000000, 0.458256550000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 47 coordinates: [ 0.562412120000000, 0.560192510000000, 0.458256550000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 48 coordinates: [ 0.812412120000000, 0.560192510000000, 0.458256550000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 49 coordinates: [ 0.062587880000000, 0.439807490000000, 0.958256550000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 50 coordinates: [ 0.312587880000000, 0.439807490000000, 0.958256550000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 51 coordinates: [ 0.562587880000000, 0.439807490000000, 0.958256550000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 52 coordinates: [ 0.812587880000000, 0.439807490000000, 0.958256550000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 53 coordinates: [ 0.062587880000000, 0.939807490000000, 0.958256550000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 54 coordinates: [ 0.312587880000000, 0.939807490000000, 0.958256550000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 55 coordinates: [ 0.562587880000000, 0.939807490000000, 0.958256550000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 56 coordinates: [ 0.812587880000000, 0.939807490000000, 0.958256550000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 57 coordinates: [ 0.187587880000000, 0.310192510000000, 0.041743450000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 58 coordinates: [ 0.437587880000000, 0.310192510000000, 0.041743450000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 59 coordinates: [ 0.687587880000000, 0.310192510000000, 0.041743450000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 60 coordinates: [ 0.937587880000000, 0.310192510000000, 0.041743450000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 61 coordinates: [ 0.187587880000000, 0.810192510000000, 0.041743450000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 62 coordinates: [ 0.437587880000000, 0.810192510000000, 0.041743450000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 63 coordinates: [ 0.687587880000000, 0.810192510000000, 0.041743450000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 64 coordinates: [ 0.937587880000000, 0.810192510000000, 0.041743450000000 ] mass: 63.546000 reduced_to: 57 - symbol: S # 65 coordinates: [ 0.062430865000000, 0.250568350000000, 0.457844440000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.312430865000000, 0.250568350000000, 0.457844440000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.562430865000000, 0.250568350000000, 0.457844440000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.812430865000000, 0.250568350000000, 0.457844440000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.062430865000000, 0.750568350000000, 0.457844440000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 70 coordinates: [ 0.312430865000000, 0.750568350000000, 0.457844440000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 71 coordinates: [ 0.562430865000000, 0.750568350000000, 0.457844440000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 72 coordinates: [ 0.812430865000000, 0.750568350000000, 0.457844440000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 73 coordinates: [ 0.187562995000000, 0.248019870000000, 0.204173860000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.437562995000000, 0.248019870000000, 0.204173860000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.687562995000000, 0.248019870000000, 0.204173860000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.937562995000000, 0.248019870000000, 0.204173860000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.187562995000000, 0.748019870000000, 0.204173860000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 78 coordinates: [ 0.437562995000000, 0.748019870000000, 0.204173860000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 79 coordinates: [ 0.687562995000000, 0.748019870000000, 0.204173860000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 80 coordinates: [ 0.937562995000000, 0.748019870000000, 0.204173860000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 81 coordinates: [ 0.062562995000000, 0.001980130000000, 0.795826140000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.312562995000000, 0.001980130000000, 0.795826140000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.562562995000000, 0.001980130000000, 0.795826140000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.812562995000000, 0.001980130000000, 0.795826140000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.062562995000000, 0.501980130000000, 0.795826140000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 86 coordinates: [ 0.312562995000000, 0.501980130000000, 0.795826140000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 87 coordinates: [ 0.562562995000000, 0.501980130000000, 0.795826140000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 88 coordinates: [ 0.812562995000000, 0.501980130000000, 0.795826140000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 89 coordinates: [ 0.062437005000000, 0.498019870000000, 0.295826140000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.312437005000000, 0.498019870000000, 0.295826140000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.562437005000000, 0.498019870000000, 0.295826140000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.812437005000000, 0.498019870000000, 0.295826140000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.062437005000000, 0.998019870000000, 0.295826140000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 94 coordinates: [ 0.312437005000000, 0.998019870000000, 0.295826140000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 95 coordinates: [ 0.562437005000000, 0.998019870000000, 0.295826140000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 96 coordinates: [ 0.812437005000000, 0.998019870000000, 0.295826140000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 97 coordinates: [ 0.062569135000000, 0.249431650000000, 0.957844440000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.312569135000000, 0.249431650000000, 0.957844440000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.562569135000000, 0.249431650000000, 0.957844440000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.812569135000000, 0.249431650000000, 0.957844440000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.062569135000000, 0.749431650000000, 0.957844440000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 102 coordinates: [ 0.312569135000000, 0.749431650000000, 0.957844440000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 103 coordinates: [ 0.562569135000000, 0.749431650000000, 0.957844440000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 104 coordinates: [ 0.812569135000000, 0.749431650000000, 0.957844440000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 105 coordinates: [ 0.187430865000000, 0.499431650000000, 0.542155560000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 106 coordinates: [ 0.437430865000000, 0.499431650000000, 0.542155560000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 107 coordinates: [ 0.687430865000000, 0.499431650000000, 0.542155560000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 108 coordinates: [ 0.937430865000000, 0.499431650000000, 0.542155560000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 109 coordinates: [ 0.187430865000000, 0.999431650000000, 0.542155560000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 110 coordinates: [ 0.437430865000000, 0.999431650000000, 0.542155560000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 111 coordinates: [ 0.687430865000000, 0.999431650000000, 0.542155560000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 112 coordinates: [ 0.937430865000000, 0.999431650000000, 0.542155560000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 113 coordinates: [ 0.187437005000000, 0.251980130000000, 0.704173860000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 114 coordinates: [ 0.437437005000000, 0.251980130000000, 0.704173860000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 115 coordinates: [ 0.687437005000000, 0.251980130000000, 0.704173860000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 116 coordinates: [ 0.937437005000000, 0.251980130000000, 0.704173860000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 117 coordinates: [ 0.187437005000000, 0.751980130000000, 0.704173860000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 118 coordinates: [ 0.437437005000000, 0.751980130000000, 0.704173860000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 119 coordinates: [ 0.687437005000000, 0.751980130000000, 0.704173860000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 120 coordinates: [ 0.937437005000000, 0.751980130000000, 0.704173860000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 121 coordinates: [ 0.187569135000000, 0.000568350000000, 0.042155560000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 122 coordinates: [ 0.437569135000000, 0.000568350000000, 0.042155560000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 123 coordinates: [ 0.687569135000000, 0.000568350000000, 0.042155560000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 124 coordinates: [ 0.937569135000000, 0.000568350000000, 0.042155560000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 125 coordinates: [ 0.187569135000000, 0.500568350000000, 0.042155560000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 126 coordinates: [ 0.437569135000000, 0.500568350000000, 0.042155560000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 127 coordinates: [ 0.687569135000000, 0.500568350000000, 0.042155560000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 128 coordinates: [ 0.937569135000000, 0.500568350000000, 0.042155560000000 ] mass: 32.065000 reduced_to: 121born_effective_charge:- # 1 (Ho) - [ 4.762869750000000, 0.000557740000000, -0.000623320000000 ] - [ 0.000371810000000, 3.989971010000000, -0.397930310000000 ] - [ -0.001070670000000, -0.240007960000000, 4.096794450000000 ]- # 2 (Ho) - [ 4.762869750000000, -0.000557740000000, 0.000623320000000 ] - [ -0.000371810000000, 3.989971010000000, -0.397930310000000 ] - [ 0.001070670000000, -0.240007960000000, 4.096794450000000 ]- # 3 (Ho) - [ 4.762869750000000, 0.000557740000000, 0.000623320000000 ] - [ 0.000371810000000, 3.989971010000000, 0.397930310000000 ] - [ 0.001070670000000, 0.240007960000000, 4.096794450000000 ]- # 4 (Ho) - [ 4.762869750000000, -0.000557740000000, -0.000623320000000 ] - [ -0.000371810000000, 3.989971010000000, 0.397930310000000 ] - [ -0.001070670000000, 0.240007960000000, 4.096794450000000 ]- # 5 (Cu) - [ 0.832602300000000, 0.000134160000000, -0.000172670000000 ] - [ -0.000038060000000, 0.666116660000000, 0.111831580000000 ] - [ -0.000052240000000, 0.042729050000000, 0.492952290000000 ]- # 6 (Cu) - [ 0.832602300000000, -0.000134160000000, 0.000172670000000 ] - [ 0.000038060000000, 0.666116660000000, 0.111831580000000 ] - [ 0.000052240000000, 0.042729050000000, 0.492952290000000 ]- # 7 (Cu) - [ 0.832602300000000, -0.000134160000000, -0.000172670000000 ] - [ 0.000038060000000, 0.666116660000000, -0.111831580000000 ] - [ -0.000052240000000, -0.042729050000000, 0.492952290000000 ]- # 8 (Cu) - [ 0.832602300000000, 0.000134160000000, 0.000172670000000 ] - [ -0.000038060000000, 0.666116660000000, -0.111831580000000 ] - [ 0.000052240000000, -0.042729050000000, 0.492952290000000 ]- # 9 (S) - [ -2.951069320000000, -0.000066070000000, -0.000016220000000 ] - [ -0.000157650000000, -2.301026550000000, 0.055739300000000 ] - 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