# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/50de6938-1415-4b0a-8862-aeec5da8d7bf/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 / Pnma (62) / materials id 12453](https://mdr.nims.go.jp/datasets/30a9fd37-8c00-410e-a942-d6ad799103d2) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 13.176469650000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.877252980000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.146774920000000 ] # c points: - symbol: S # 1 coordinates: [ 0.295851330000000, 0.750000000000000, 0.753865990000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.704148670000000, 0.250000000000000, 0.246134010000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.204148670000000, 0.250000000000000, 0.253865990000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.795851330000000, 0.750000000000000, 0.746134010000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.457830240000000, 0.750000000000000, 0.248838490000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.957830240000000, 0.750000000000000, 0.251161510000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.042169760000000, 0.250000000000000, 0.748838490000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.542169760000000, 0.250000000000000, 0.751161510000000 ] mass: 32.065000 - symbol: Cu # 9 coordinates: [ 0.458301670000000, 0.750000000000000, 0.629609960000000 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.041698330000000, 0.250000000000000, 0.129609960000000 ] mass: 63.546000 - symbol: Cu # 11 coordinates: [ 0.541698330000000, 0.250000000000000, 0.370390040000000 ] mass: 63.546000 - symbol: Cu # 12 coordinates: [ 0.958301670000000, 0.750000000000000, 0.870390040000000 ] mass: 63.546000 - symbol: Ho # 13 coordinates: [ 0.632429020000000, 0.750000000000000, 0.004286600000000 ] mass: 164.930320 - symbol: Ho # 14 coordinates: [ 0.367570980000000, 0.250000000000000, 0.995713400000000 ] mass: 164.930320 - symbol: Ho # 15 coordinates: [ 0.867570980000000, 0.250000000000000, 0.504286600000000 ] mass: 164.930320 - symbol: Ho # 16 coordinates: [ 0.132429020000000, 0.750000000000000, 0.495713400000000 ] mass: 164.930320 reciprocal_lattice: # without 2pi - [ 0.075892862546836, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.257914560942577, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.162686939576437 ] # c*unit_cell: lattice: - [ 13.176469650000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.877252980000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.146774920000000 ] # c points: - symbol: S # 1 coordinates: [ 0.295851330000000, 0.750000000000000, 0.753865990000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.704148670000000, 0.250000000000000, 0.246134010000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.204148670000000, 0.250000000000000, 0.253865990000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.795851330000000, 0.750000000000000, 0.746134010000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.457830240000000, 0.750000000000000, 0.248838490000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.957830240000000, 0.750000000000000, 0.251161510000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.042169760000000, 0.250000000000000, 0.748838490000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.542169760000000, 0.250000000000000, 0.751161510000000 ] mass: 32.065000 reduced_to: 8 - symbol: Cu # 9 coordinates: [ 0.458301670000000, 0.750000000000000, 0.629609960000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.041698330000000, 0.250000000000000, 0.129609960000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.541698330000000, 0.250000000000000, 0.370390040000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 12 coordinates: [ 0.958301670000000, 0.750000000000000, 0.870390040000000 ] mass: 63.546000 reduced_to: 12 - symbol: Ho # 13 coordinates: [ 0.632429020000000, 0.750000000000000, 0.004286600000000 ] mass: 164.930320 reduced_to: 13 - symbol: Ho # 14 coordinates: [ 0.367570980000000, 0.250000000000000, 0.995713400000000 ] mass: 164.930320 reduced_to: 14 - symbol: Ho # 15 coordinates: [ 0.867570980000000, 0.250000000000000, 0.504286600000000 ] mass: 164.930320 reduced_to: 15 - symbol: Ho # 16 coordinates: [ 0.132429020000000, 0.750000000000000, 0.495713400000000 ] mass: 164.930320 reduced_to: 16supercell: lattice: - [ 13.176469650000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.509011920000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.293549840000001 ] # c points: - symbol: S # 1 coordinates: [ 0.295851330000000, 0.187500000000000, 0.376932995000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.295851330000000, 0.437500000000000, 0.376932995000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.295851330000000, 0.687500000000000, 0.376932995000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.295851330000000, 0.937500000000000, 0.376932995000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.295851330000000, 0.187500000000000, 0.876932995000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.295851330000000, 0.437500000000000, 0.876932995000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 7 coordinates: [ 0.295851330000000, 0.687500000000000, 0.876932995000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 8 coordinates: [ 0.295851330000000, 0.937500000000000, 0.876932995000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 9 coordinates: [ 0.704148670000000, 0.062500000000000, 0.123067005000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.704148670000000, 0.312500000000000, 0.123067005000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 11 coordinates: [ 0.704148670000000, 0.562500000000000, 0.123067005000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 12 coordinates: [ 0.704148670000000, 0.812500000000000, 0.123067005000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 13 coordinates: [ 0.704148670000000, 0.062500000000000, 0.623067005000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 14 coordinates: [ 0.704148670000000, 0.312500000000000, 0.623067005000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 15 coordinates: [ 0.704148670000000, 0.562500000000000, 0.623067005000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 16 coordinates: [ 0.704148670000000, 0.812500000000000, 0.623067005000000 ] mass: 32.065000 reduced_to: 9 - 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symbol: S # 26 coordinates: [ 0.795851330000000, 0.437500000000000, 0.373067005000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.795851330000000, 0.687500000000000, 0.373067005000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.795851330000000, 0.937500000000000, 0.373067005000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 29 coordinates: [ 0.795851330000000, 0.187500000000000, 0.873067005000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 30 coordinates: [ 0.795851330000000, 0.437500000000000, 0.873067005000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 31 coordinates: [ 0.795851330000000, 0.687500000000000, 0.873067005000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 32 coordinates: [ 0.795851330000000, 0.937500000000000, 0.873067005000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 33 coordinates: [ 0.457830240000000, 0.187500000000000, 0.124419245000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.457830240000000, 0.437500000000000, 0.124419245000000 ] mass: 32.065000 reduced_to: 33 - 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symbol: S # 53 coordinates: [ 0.042169760000000, 0.062500000000000, 0.874419245000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 54 coordinates: [ 0.042169760000000, 0.312500000000000, 0.874419245000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 55 coordinates: [ 0.042169760000000, 0.562500000000000, 0.874419245000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 56 coordinates: [ 0.042169760000000, 0.812500000000000, 0.874419245000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 57 coordinates: [ 0.542169760000000, 0.062500000000000, 0.375580755000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.542169760000000, 0.312500000000000, 0.375580755000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.542169760000000, 0.562500000000000, 0.375580755000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.542169760000000, 0.812500000000000, 0.375580755000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.542169760000000, 0.062500000000000, 0.875580755000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 62 coordinates: [ 0.542169760000000, 0.312500000000000, 0.875580755000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 63 coordinates: [ 0.542169760000000, 0.562500000000000, 0.875580755000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 64 coordinates: [ 0.542169760000000, 0.812500000000000, 0.875580755000000 ] mass: 32.065000 reduced_to: 57 - symbol: Cu # 65 coordinates: [ 0.458301670000000, 0.187500000000000, 0.314804980000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 66 coordinates: [ 0.458301670000000, 0.437500000000000, 0.314804980000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 67 coordinates: [ 0.458301670000000, 0.687500000000000, 0.314804980000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 68 coordinates: [ 0.458301670000000, 0.937500000000000, 0.314804980000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 69 coordinates: [ 0.458301670000000, 0.187500000000000, 0.814804980000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 70 coordinates: [ 0.458301670000000, 0.437500000000000, 0.814804980000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 71 coordinates: [ 0.458301670000000, 0.687500000000000, 0.814804980000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 72 coordinates: [ 0.458301670000000, 0.937500000000000, 0.814804980000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 73 coordinates: [ 0.041698330000000, 0.062500000000000, 0.064804980000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 74 coordinates: [ 0.041698330000000, 0.312500000000000, 0.064804980000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 75 coordinates: [ 0.041698330000000, 0.562500000000000, 0.064804980000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 76 coordinates: [ 0.041698330000000, 0.812500000000000, 0.064804980000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 77 coordinates: [ 0.041698330000000, 0.062500000000000, 0.564804980000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 78 coordinates: [ 0.041698330000000, 0.312500000000000, 0.564804980000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 79 coordinates: [ 0.041698330000000, 0.562500000000000, 0.564804980000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 80 coordinates: [ 0.041698330000000, 0.812500000000000, 0.564804980000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 81 coordinates: [ 0.541698330000000, 0.062500000000000, 0.185195020000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 82 coordinates: [ 0.541698330000000, 0.312500000000000, 0.185195020000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 83 coordinates: [ 0.541698330000000, 0.562500000000000, 0.185195020000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 84 coordinates: [ 0.541698330000000, 0.812500000000000, 0.185195020000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 85 coordinates: [ 0.541698330000000, 0.062500000000000, 0.685195020000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 86 coordinates: [ 0.541698330000000, 0.312500000000000, 0.685195020000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 87 coordinates: [ 0.541698330000000, 0.562500000000000, 0.685195020000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 88 coordinates: [ 0.541698330000000, 0.812500000000000, 0.685195020000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 89 coordinates: [ 0.958301670000000, 0.187500000000000, 0.435195020000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 90 coordinates: [ 0.958301670000000, 0.437500000000000, 0.435195020000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 91 coordinates: [ 0.958301670000000, 0.687500000000000, 0.435195020000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 92 coordinates: [ 0.958301670000000, 0.937500000000000, 0.435195020000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 93 coordinates: [ 0.958301670000000, 0.187500000000000, 0.935195020000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 94 coordinates: [ 0.958301670000000, 0.437500000000000, 0.935195020000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 95 coordinates: [ 0.958301670000000, 0.687500000000000, 0.935195020000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 96 coordinates: [ 0.958301670000000, 0.937500000000000, 0.935195020000000 ] mass: 63.546000 reduced_to: 89 - symbol: Ho # 97 coordinates: [ 0.632429020000000, 0.187500000000000, 0.002143300000000 ] mass: 164.930320 reduced_to: 97 - symbol: Ho # 98 coordinates: [ 0.632429020000000, 0.437500000000000, 0.002143300000000 ] mass: 164.930320 reduced_to: 97 - symbol: Ho # 99 coordinates: [ 0.632429020000000, 0.687500000000000, 0.002143300000000 ] mass: 164.930320 reduced_to: 97 - symbol: Ho # 100 coordinates: [ 0.632429020000000, 0.937500000000000, 0.002143300000000 ] mass: 164.930320 reduced_to: 97 - symbol: Ho # 101 coordinates: [ 0.632429020000000, 0.187500000000000, 0.502143300000000 ] mass: 164.930320 reduced_to: 97 - symbol: Ho # 102 coordinates: [ 0.632429020000000, 0.437500000000000, 0.502143300000000 ] mass: 164.930320 reduced_to: 97 - symbol: Ho # 103 coordinates: [ 0.632429020000000, 0.687500000000000, 0.502143300000000 ] mass: 164.930320 reduced_to: 97 - symbol: Ho # 104 coordinates: [ 0.632429020000000, 0.937500000000000, 0.502143300000000 ] mass: 164.930320 reduced_to: 97 - symbol: Ho # 105 coordinates: [ 0.367570980000000, 0.062500000000000, 0.497856700000000 ] mass: 164.930320 reduced_to: 105 - symbol: Ho # 106 coordinates: [ 0.367570980000000, 0.312500000000000, 0.497856700000000 ] mass: 164.930320 reduced_to: 105 - symbol: Ho # 107 coordinates: [ 0.367570980000000, 0.562500000000000, 0.497856700000000 ] mass: 164.930320 reduced_to: 105 - symbol: Ho # 108 coordinates: [ 0.367570980000000, 0.812500000000000, 0.497856700000000 ] mass: 164.930320 reduced_to: 105 - symbol: Ho # 109 coordinates: [ 0.367570980000000, 0.062500000000000, 0.997856700000000 ] mass: 164.930320 reduced_to: 105 - symbol: Ho # 110 coordinates: [ 0.367570980000000, 0.312500000000000, 0.997856700000000 ] mass: 164.930320 reduced_to: 105 - symbol: Ho # 111 coordinates: [ 0.367570980000000, 0.562500000000000, 0.997856700000000 ] mass: 164.930320 reduced_to: 105 - symbol: Ho # 112 coordinates: [ 0.367570980000000, 0.812500000000000, 0.997856700000000 ] mass: 164.930320 reduced_to: 105 - symbol: Ho # 113 coordinates: [ 0.867570980000000, 0.062500000000000, 0.252143300000000 ] mass: 164.930320 reduced_to: 113 - symbol: Ho # 114 coordinates: [ 0.867570980000000, 0.312500000000000, 0.252143300000000 ] mass: 164.930320 reduced_to: 113 - symbol: Ho # 115 coordinates: [ 0.867570980000000, 0.562500000000000, 0.252143300000000 ] mass: 164.930320 reduced_to: 113 - symbol: Ho # 116 coordinates: [ 0.867570980000000, 0.812500000000000, 0.252143300000000 ] mass: 164.930320 reduced_to: 113 - symbol: Ho # 117 coordinates: [ 0.867570980000000, 0.062500000000000, 0.752143300000000 ] mass: 164.930320 reduced_to: 113 - symbol: Ho # 118 coordinates: [ 0.867570980000000, 0.312500000000000, 0.752143300000000 ] mass: 164.930320 reduced_to: 113 - symbol: Ho # 119 coordinates: [ 0.867570980000000, 0.562500000000000, 0.752143300000000 ] mass: 164.930320 reduced_to: 113 - symbol: Ho # 120 coordinates: [ 0.867570980000000, 0.812500000000000, 0.752143300000000 ] mass: 164.930320 reduced_to: 113 - symbol: Ho # 121 coordinates: [ 0.132429020000000, 0.187500000000000, 0.247856700000000 ] mass: 164.930320 reduced_to: 121 - symbol: Ho # 122 coordinates: [ 0.132429020000000, 0.437500000000000, 0.247856700000000 ] mass: 164.930320 reduced_to: 121 - symbol: Ho # 123 coordinates: [ 0.132429020000000, 0.687500000000000, 0.247856700000000 ] mass: 164.930320 reduced_to: 121 - symbol: Ho # 124 coordinates: [ 0.132429020000000, 0.937500000000000, 0.247856700000000 ] mass: 164.930320 reduced_to: 121 - symbol: Ho # 125 coordinates: [ 0.132429020000000, 0.187500000000000, 0.747856700000000 ] mass: 164.930320 reduced_to: 121 - symbol: Ho # 126 coordinates: [ 0.132429020000000, 0.437500000000000, 0.747856700000000 ] mass: 164.930320 reduced_to: 121 - symbol: Ho # 127 coordinates: [ 0.132429020000000, 0.687500000000000, 0.747856700000000 ] mass: 164.930320 reduced_to: 121 - symbol: Ho # 128 coordinates: [ 0.132429020000000, 0.937500000000000, 0.747856700000000 ] mass: 164.930320 reduced_to: 121born_effective_charge:- # 1 (S) - [ -2.629420310000000, 0.000000000000000, -1.105217890000000 ] - [ 0.000000000000000, -2.644402000000000, 0.000000000000000 ] - [ -1.047628480000000, 0.000000000000000, -2.355213060000000 ]- # 2 (S) - [ -2.629420310000000, 0.000000000000000, -1.105217890000000 ] - 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