# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7d43b7e5-6409-47e5-a476-79f8ffcbf3db/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 CsHo3Te5 / Pnma (62) / materials id 18505](https://mdr.nims.go.jp/datasets/50d219c7-13eb-4457-bab8-60dc63459585) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 23.378810959999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.328074650000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.870109429999999 ] # c points: - symbol: Te # 1 coordinates: [ 0.568923060000000, 0.250000000000000, 0.441158750000000 ] mass: 127.600000 - symbol: Te # 2 coordinates: [ 0.431076940000000, 0.750000000000000, 0.558841250000000 ] mass: 127.600000 - symbol: Te # 3 coordinates: [ 0.931076940000000, 0.750000000000000, 0.941158750000000 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.068923060000000, 0.250000000000000, 0.058841250000000 ] mass: 127.600000 - symbol: Te # 5 coordinates: [ 0.546289170000000, 0.250000000000000, 0.771405670000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.453710830000000, 0.750000000000000, 0.228594330000000 ] mass: 127.600000 - symbol: Te # 7 coordinates: [ 0.953710830000000, 0.750000000000000, 0.271405670000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.046289170000000, 0.250000000000000, 0.728594330000000 ] mass: 127.600000 - symbol: Te # 9 coordinates: [ 0.803569920000000, 0.250000000000000, 0.794994060000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.196430080000000, 0.750000000000000, 0.205005940000000 ] mass: 127.600000 - symbol: Te # 11 coordinates: [ 0.696430080000000, 0.750000000000000, 0.294994060000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.303569920000000, 0.250000000000000, 0.705005940000000 ] mass: 127.600000 - symbol: Te # 13 coordinates: [ 0.826219960000000, 0.250000000000000, 0.458577940000000 ] mass: 127.600000 - symbol: Te # 14 coordinates: [ 0.173780040000000, 0.750000000000000, 0.541422060000000 ] mass: 127.600000 - symbol: Te # 15 coordinates: [ 0.673780040000000, 0.750000000000000, 0.958577940000000 ] mass: 127.600000 - symbol: Te # 16 coordinates: [ 0.326219960000000, 0.250000000000000, 0.041422060000000 ] mass: 127.600000 - symbol: Te # 17 coordinates: [ 0.312633330000000, 0.250000000000000, 0.374091970000000 ] mass: 127.600000 - symbol: Te # 18 coordinates: [ 0.687366670000000, 0.750000000000000, 0.625908030000000 ] mass: 127.600000 - symbol: Te # 19 coordinates: [ 0.187366670000000, 0.750000000000000, 0.874091970000000 ] mass: 127.600000 - symbol: Te # 20 coordinates: [ 0.812633330000000, 0.250000000000000, 0.125908030000000 ] mass: 127.600000 - symbol: Cs # 21 coordinates: [ 0.088077010000000, 0.250000000000000, 0.354456220000000 ] mass: 132.905452 - symbol: Cs # 22 coordinates: [ 0.911922990000000, 0.750000000000000, 0.645543780000000 ] mass: 132.905452 - symbol: Cs # 23 coordinates: [ 0.411922990000000, 0.750000000000000, 0.854456220000000 ] mass: 132.905452 - symbol: Cs # 24 coordinates: [ 0.588077010000000, 0.250000000000000, 0.145543780000000 ] mass: 132.905452 - symbol: Ho # 25 coordinates: [ 0.697679280000000, 0.250000000000000, 0.454106690000000 ] mass: 164.930320 - symbol: Ho # 26 coordinates: [ 0.302320720000000, 0.750000000000000, 0.545893310000000 ] mass: 164.930320 - symbol: Ho # 27 coordinates: [ 0.802320720000000, 0.750000000000000, 0.954106690000000 ] mass: 164.930320 - symbol: Ho # 28 coordinates: [ 0.197679280000000, 0.250000000000000, 0.045893310000000 ] mass: 164.930320 - symbol: Ho # 29 coordinates: [ 0.674604330000000, 0.250000000000000, 0.798315520000000 ] mass: 164.930320 - symbol: Ho # 30 coordinates: [ 0.325395670000000, 0.750000000000000, 0.201684480000000 ] mass: 164.930320 - symbol: Ho # 31 coordinates: [ 0.825395670000000, 0.750000000000000, 0.298315520000000 ] mass: 164.930320 - symbol: Ho # 32 coordinates: [ 0.174604330000000, 0.250000000000000, 0.701684480000000 ] mass: 164.930320 - symbol: Ho # 33 coordinates: [ 0.443829360000000, 0.250000000000000, 0.392294620000000 ] mass: 164.930320 - symbol: Ho # 34 coordinates: [ 0.556170640000000, 0.750000000000000, 0.607705380000000 ] mass: 164.930320 - symbol: Ho # 35 coordinates: [ 0.056170640000000, 0.750000000000000, 0.892294620000000 ] mass: 164.930320 - symbol: Ho # 36 coordinates: [ 0.943829360000000, 0.250000000000000, 0.107705380000000 ] mass: 164.930320 reciprocal_lattice: # without 2pi - [ 0.042773775009813, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.231049619257376, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.077699417043729 ] # c*unit_cell: lattice: - [ 23.378810959999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.328074650000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.870109429999999 ] # c points: - symbol: Te # 1 coordinates: [ 0.568923060000000, 0.250000000000000, 0.441158750000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 2 coordinates: [ 0.431076940000000, 0.750000000000000, 0.558841250000000 ] mass: 127.600000 reduced_to: 2 - symbol: Te # 3 coordinates: [ 0.931076940000000, 0.750000000000000, 0.941158750000000 ] mass: 127.600000 reduced_to: 3 - symbol: Te # 4 coordinates: [ 0.068923060000000, 0.250000000000000, 0.058841250000000 ] mass: 127.600000 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.546289170000000, 0.250000000000000, 0.771405670000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.453710830000000, 0.750000000000000, 0.228594330000000 ] mass: 127.600000 reduced_to: 6 - symbol: Te # 7 coordinates: [ 0.953710830000000, 0.750000000000000, 0.271405670000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.046289170000000, 0.250000000000000, 0.728594330000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.803569920000000, 0.250000000000000, 0.794994060000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.196430080000000, 0.750000000000000, 0.205005940000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.696430080000000, 0.750000000000000, 0.294994060000000 ] mass: 127.600000 reduced_to: 11 - symbol: Te # 12 coordinates: [ 0.303569920000000, 0.250000000000000, 0.705005940000000 ] mass: 127.600000 reduced_to: 12 - symbol: Te # 13 coordinates: [ 0.826219960000000, 0.250000000000000, 0.458577940000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.173780040000000, 0.750000000000000, 0.541422060000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 15 coordinates: [ 0.673780040000000, 0.750000000000000, 0.958577940000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.326219960000000, 0.250000000000000, 0.041422060000000 ] mass: 127.600000 reduced_to: 16 - symbol: Te # 17 coordinates: [ 0.312633330000000, 0.250000000000000, 0.374091970000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.687366670000000, 0.750000000000000, 0.625908030000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 19 coordinates: [ 0.187366670000000, 0.750000000000000, 0.874091970000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 20 coordinates: [ 0.812633330000000, 0.250000000000000, 0.125908030000000 ] mass: 127.600000 reduced_to: 20 - symbol: Cs # 21 coordinates: [ 0.088077010000000, 0.250000000000000, 0.354456220000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.911922990000000, 0.750000000000000, 0.645543780000000 ] mass: 132.905452 reduced_to: 22 - symbol: Cs # 23 coordinates: [ 0.411922990000000, 0.750000000000000, 0.854456220000000 ] mass: 132.905452 reduced_to: 23 - symbol: Cs # 24 coordinates: [ 0.588077010000000, 0.250000000000000, 0.145543780000000 ] mass: 132.905452 reduced_to: 24 - symbol: Ho # 25 coordinates: [ 0.697679280000000, 0.250000000000000, 0.454106690000000 ] mass: 164.930320 reduced_to: 25 - symbol: Ho # 26 coordinates: [ 0.302320720000000, 0.750000000000000, 0.545893310000000 ] mass: 164.930320 reduced_to: 26 - symbol: Ho # 27 coordinates: [ 0.802320720000000, 0.750000000000000, 0.954106690000000 ] mass: 164.930320 reduced_to: 27 - symbol: Ho # 28 coordinates: [ 0.197679280000000, 0.250000000000000, 0.045893310000000 ] mass: 164.930320 reduced_to: 28 - symbol: Ho # 29 coordinates: [ 0.674604330000000, 0.250000000000000, 0.798315520000000 ] mass: 164.930320 reduced_to: 29 - symbol: Ho # 30 coordinates: [ 0.325395670000000, 0.750000000000000, 0.201684480000000 ] mass: 164.930320 reduced_to: 30 - symbol: Ho # 31 coordinates: [ 0.825395670000000, 0.750000000000000, 0.298315520000000 ] mass: 164.930320 reduced_to: 31 - symbol: Ho # 32 coordinates: [ 0.174604330000000, 0.250000000000000, 0.701684480000000 ] mass: 164.930320 reduced_to: 32 - symbol: Ho # 33 coordinates: [ 0.443829360000000, 0.250000000000000, 0.392294620000000 ] mass: 164.930320 reduced_to: 33 - symbol: Ho # 34 coordinates: [ 0.556170640000000, 0.750000000000000, 0.607705380000000 ] mass: 164.930320 reduced_to: 34 - symbol: Ho # 35 coordinates: [ 0.056170640000000, 0.750000000000000, 0.892294620000000 ] mass: 164.930320 reduced_to: 35 - symbol: Ho # 36 coordinates: [ 0.943829360000000, 0.250000000000000, 0.107705380000000 ] mass: 164.930320 reduced_to: 36supercell: lattice: - [ 23.378810959999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.984223949999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.870109429999999 ] # c points: - symbol: Te # 1 coordinates: [ 0.568923060000000, 0.083333333333333, 0.441158750000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 2 coordinates: [ 0.568923060000000, 0.416666666666667, 0.441158750000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 3 coordinates: [ 0.568923060000000, 0.750000000000000, 0.441158750000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 4 coordinates: [ 0.431076940000000, 0.250000000000000, 0.558841250000000 ] mass: 127.600000 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.431076940000000, 0.583333333333333, 0.558841250000000 ] mass: 127.600000 reduced_to: 4 - symbol: Te # 6 coordinates: [ 0.431076940000000, 0.916666666666667, 0.558841250000000 ] mass: 127.600000 reduced_to: 4 - symbol: Te # 7 coordinates: [ 0.931076940000000, 0.250000000000000, 0.941158750000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.931076940000000, 0.583333333333333, 0.941158750000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 9 coordinates: [ 0.931076940000000, 0.916666666666667, 0.941158750000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 10 coordinates: [ 0.068923060000000, 0.083333333333333, 0.058841250000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.068923060000000, 0.416666666666667, 0.058841250000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 12 coordinates: [ 0.068923060000000, 0.750000000000000, 0.058841250000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 13 coordinates: [ 0.546289170000000, 0.083333333333333, 0.771405670000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.546289170000000, 0.416666666666667, 0.771405670000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 15 coordinates: [ 0.546289170000000, 0.750000000000000, 0.771405670000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 16 coordinates: [ 0.453710830000000, 0.250000000000000, 0.228594330000000 ] mass: 127.600000 reduced_to: 16 - symbol: Te # 17 coordinates: [ 0.453710830000000, 0.583333333333333, 0.228594330000000 ] mass: 127.600000 reduced_to: 16 - symbol: Te # 18 coordinates: [ 0.453710830000000, 0.916666666666667, 0.228594330000000 ] mass: 127.600000 reduced_to: 16 - symbol: Te # 19 coordinates: [ 0.953710830000000, 0.250000000000000, 0.271405670000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 20 coordinates: [ 0.953710830000000, 0.583333333333333, 0.271405670000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 21 coordinates: [ 0.953710830000000, 0.916666666666667, 0.271405670000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 22 coordinates: [ 0.046289170000000, 0.083333333333333, 0.728594330000000 ] mass: 127.600000 reduced_to: 22 - symbol: Te # 23 coordinates: [ 0.046289170000000, 0.416666666666667, 0.728594330000000 ] mass: 127.600000 reduced_to: 22 - 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symbol: Te # 33 coordinates: [ 0.696430080000000, 0.916666666666667, 0.294994060000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 34 coordinates: [ 0.303569920000000, 0.083333333333333, 0.705005940000000 ] mass: 127.600000 reduced_to: 34 - symbol: Te # 35 coordinates: [ 0.303569920000000, 0.416666666666667, 0.705005940000000 ] mass: 127.600000 reduced_to: 34 - symbol: Te # 36 coordinates: [ 0.303569920000000, 0.750000000000000, 0.705005940000000 ] mass: 127.600000 reduced_to: 34 - symbol: Te # 37 coordinates: [ 0.826219960000000, 0.083333333333333, 0.458577940000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 38 coordinates: [ 0.826219960000000, 0.416666666666667, 0.458577940000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 39 coordinates: [ 0.826219960000000, 0.750000000000000, 0.458577940000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 40 coordinates: [ 0.173780040000000, 0.250000000000000, 0.541422060000000 ] mass: 127.600000 reduced_to: 40 - symbol: Te # 41 coordinates: [ 0.173780040000000, 0.583333333333333, 0.541422060000000 ] mass: 127.600000 reduced_to: 40 - symbol: Te # 42 coordinates: [ 0.173780040000000, 0.916666666666667, 0.541422060000000 ] mass: 127.600000 reduced_to: 40 - symbol: Te # 43 coordinates: [ 0.673780040000000, 0.250000000000000, 0.958577940000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 44 coordinates: [ 0.673780040000000, 0.583333333333333, 0.958577940000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 45 coordinates: [ 0.673780040000000, 0.916666666666667, 0.958577940000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 46 coordinates: [ 0.326219960000000, 0.083333333333333, 0.041422060000000 ] mass: 127.600000 reduced_to: 46 - symbol: Te # 47 coordinates: [ 0.326219960000000, 0.416666666666667, 0.041422060000000 ] mass: 127.600000 reduced_to: 46 - symbol: Te # 48 coordinates: [ 0.326219960000000, 0.750000000000000, 0.041422060000000 ] mass: 127.600000 reduced_to: 46 - symbol: Te # 49 coordinates: [ 0.312633330000000, 0.083333333333333, 0.374091970000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.312633330000000, 0.416666666666667, 0.374091970000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.312633330000000, 0.750000000000000, 0.374091970000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.687366670000000, 0.250000000000000, 0.625908030000000 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 53 coordinates: [ 0.687366670000000, 0.583333333333333, 0.625908030000000 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 54 coordinates: [ 0.687366670000000, 0.916666666666667, 0.625908030000000 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 55 coordinates: [ 0.187366670000000, 0.250000000000000, 0.874091970000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 56 coordinates: [ 0.187366670000000, 0.583333333333333, 0.874091970000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 57 coordinates: [ 0.187366670000000, 0.916666666666667, 0.874091970000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 58 coordinates: [ 0.812633330000000, 0.083333333333333, 0.125908030000000 ] mass: 127.600000 reduced_to: 58 - symbol: Te # 59 coordinates: [ 0.812633330000000, 0.416666666666667, 0.125908030000000 ] mass: 127.600000 reduced_to: 58 - symbol: Te # 60 coordinates: [ 0.812633330000000, 0.750000000000000, 0.125908030000000 ] mass: 127.600000 reduced_to: 58 - symbol: Cs # 61 coordinates: [ 0.088077010000000, 0.083333333333333, 0.354456220000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 62 coordinates: [ 0.088077010000000, 0.416666666666667, 0.354456220000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 63 coordinates: [ 0.088077010000000, 0.750000000000000, 0.354456220000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 64 coordinates: [ 0.911922990000000, 0.250000000000000, 0.645543780000000 ] mass: 132.905452 reduced_to: 64 - symbol: Cs # 65 coordinates: [ 0.911922990000000, 0.583333333333333, 0.645543780000000 ] mass: 132.905452 reduced_to: 64 - symbol: Cs # 66 coordinates: [ 0.911922990000000, 0.916666666666667, 0.645543780000000 ] mass: 132.905452 reduced_to: 64 - symbol: Cs # 67 coordinates: [ 0.411922990000000, 0.250000000000000, 0.854456220000000 ] mass: 132.905452 reduced_to: 67 - symbol: Cs # 68 coordinates: [ 0.411922990000000, 0.583333333333333, 0.854456220000000 ] mass: 132.905452 reduced_to: 67 - symbol: Cs # 69 coordinates: [ 0.411922990000000, 0.916666666666667, 0.854456220000000 ] mass: 132.905452 reduced_to: 67 - symbol: Cs # 70 coordinates: [ 0.588077010000000, 0.083333333333333, 0.145543780000000 ] mass: 132.905452 reduced_to: 70 - symbol: Cs # 71 coordinates: [ 0.588077010000000, 0.416666666666667, 0.145543780000000 ] mass: 132.905452 reduced_to: 70 - symbol: Cs # 72 coordinates: [ 0.588077010000000, 0.750000000000000, 0.145543780000000 ] mass: 132.905452 reduced_to: 70 - symbol: Ho # 73 coordinates: [ 0.697679280000000, 0.083333333333333, 0.454106690000000 ] mass: 164.930320 reduced_to: 73 - symbol: Ho # 74 coordinates: [ 0.697679280000000, 0.416666666666667, 0.454106690000000 ] mass: 164.930320 reduced_to: 73 - symbol: Ho # 75 coordinates: [ 0.697679280000000, 0.750000000000000, 0.454106690000000 ] mass: 164.930320 reduced_to: 73 - symbol: Ho # 76 coordinates: [ 0.302320720000000, 0.250000000000000, 0.545893310000000 ] mass: 164.930320 reduced_to: 76 - symbol: Ho # 77 coordinates: [ 0.302320720000000, 0.583333333333333, 0.545893310000000 ] mass: 164.930320 reduced_to: 76 - symbol: Ho # 78 coordinates: [ 0.302320720000000, 0.916666666666667, 0.545893310000000 ] mass: 164.930320 reduced_to: 76 - symbol: Ho # 79 coordinates: [ 0.802320720000000, 0.250000000000000, 0.954106690000000 ] mass: 164.930320 reduced_to: 79 - symbol: Ho # 80 coordinates: [ 0.802320720000000, 0.583333333333333, 0.954106690000000 ] mass: 164.930320 reduced_to: 79 - symbol: Ho # 81 coordinates: [ 0.802320720000000, 0.916666666666667, 0.954106690000000 ] mass: 164.930320 reduced_to: 79 - symbol: Ho # 82 coordinates: [ 0.197679280000000, 0.083333333333333, 0.045893310000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 83 coordinates: [ 0.197679280000000, 0.416666666666667, 0.045893310000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 84 coordinates: [ 0.197679280000000, 0.750000000000000, 0.045893310000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 85 coordinates: [ 0.674604330000000, 0.083333333333333, 0.798315520000000 ] mass: 164.930320 reduced_to: 85 - symbol: Ho # 86 coordinates: [ 0.674604330000000, 0.416666666666667, 0.798315520000000 ] mass: 164.930320 reduced_to: 85 - 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