# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/28bdbee7-0823-4939-a588-2c61beacbc28/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 HoF3 / Pnma (62) / materials id 561877](https://mdr.nims.go.jp/datasets/1398e684-b25d-4624-b47e-eb06585bedec) ## 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.296066550000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.783060300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.322435590000000 ] # c points: - symbol: Ho # 1 coordinates: [ 0.130308920000000, 0.750000000000000, 0.563759680000000 ] mass: 164.930320 - symbol: Ho # 2 coordinates: [ 0.630308920000000, 0.750000000000000, 0.936240320000000 ] mass: 164.930320 - symbol: Ho # 3 coordinates: [ 0.369691080000000, 0.250000000000000, 0.063759680000000 ] mass: 164.930320 - symbol: Ho # 4 coordinates: [ 0.869691080000000, 0.250000000000000, 0.436240320000000 ] mass: 164.930320 - symbol: F # 5 coordinates: [ 0.334511570000000, 0.937307800000000, 0.879830550000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.977835360000000, 0.750000000000000, 0.087130750000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.834511570000000, 0.562692200000000, 0.620169450000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.022164640000000, 0.250000000000000, 0.912869250000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.477835360000000, 0.750000000000000, 0.412869250000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.165488430000000, 0.437307800000000, 0.379830550000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.665488430000000, 0.437307800000000, 0.120169450000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.834511570000000, 0.937307800000000, 0.620169450000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.165488430000000, 0.062692200000000, 0.379830550000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.522164640000000, 0.250000000000000, 0.587130750000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.665488430000000, 0.062692200000000, 0.120169450000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.334511570000000, 0.562692200000000, 0.879830550000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.158829324953689, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.147426081410481, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.231351047153487 ] # c*unit_cell: lattice: - [ 6.296066550000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.783060300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.322435590000000 ] # c points: - symbol: Ho # 1 coordinates: [ 0.130308920000000, 0.750000000000000, 0.563759680000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 2 coordinates: [ 0.630308920000000, 0.750000000000000, 0.936240320000000 ] mass: 164.930320 reduced_to: 2 - symbol: Ho # 3 coordinates: [ 0.369691080000000, 0.250000000000000, 0.063759680000000 ] mass: 164.930320 reduced_to: 3 - symbol: Ho # 4 coordinates: [ 0.869691080000000, 0.250000000000000, 0.436240320000000 ] mass: 164.930320 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.334511570000000, 0.937307800000000, 0.879830550000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.977835360000000, 0.750000000000000, 0.087130750000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.834511570000000, 0.562692200000000, 0.620169450000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.022164640000000, 0.250000000000000, 0.912869250000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.477835360000000, 0.750000000000000, 0.412869250000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.165488430000000, 0.437307800000000, 0.379830550000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.665488430000000, 0.437307800000000, 0.120169450000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.834511570000000, 0.937307800000000, 0.620169450000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.165488430000000, 0.062692200000000, 0.379830550000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.522164640000000, 0.250000000000000, 0.587130750000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.665488430000000, 0.062692200000000, 0.120169450000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.334511570000000, 0.562692200000000, 0.879830550000000 ] mass: 18.998403 reduced_to: 16supercell: lattice: - [ 12.592133100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.566120600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.644871180000001 ] # c points: - symbol: Ho # 1 coordinates: [ 0.065154460000000, 0.375000000000000, 0.281879840000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 2 coordinates: [ 0.565154460000000, 0.375000000000000, 0.281879840000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 3 coordinates: [ 0.065154460000000, 0.875000000000000, 0.281879840000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 4 coordinates: [ 0.565154460000000, 0.875000000000000, 0.281879840000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 5 coordinates: [ 0.065154460000000, 0.375000000000000, 0.781879840000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 6 coordinates: [ 0.565154460000000, 0.375000000000000, 0.781879840000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 7 coordinates: [ 0.065154460000000, 0.875000000000000, 0.781879840000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 8 coordinates: [ 0.565154460000000, 0.875000000000000, 0.781879840000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 9 coordinates: [ 0.315154460000000, 0.375000000000000, 0.468120160000000 ] mass: 164.930320 reduced_to: 9 - symbol: Ho # 10 coordinates: [ 0.815154460000000, 0.375000000000000, 0.468120160000000 ] mass: 164.930320 reduced_to: 9 - symbol: Ho # 11 coordinates: [ 0.315154460000000, 0.875000000000000, 0.468120160000000 ] mass: 164.930320 reduced_to: 9 - symbol: Ho # 12 coordinates: [ 0.815154460000000, 0.875000000000000, 0.468120160000000 ] mass: 164.930320 reduced_to: 9 - symbol: Ho # 13 coordinates: [ 0.315154460000000, 0.375000000000000, 0.968120160000000 ] mass: 164.930320 reduced_to: 9 - symbol: Ho # 14 coordinates: [ 0.815154460000000, 0.375000000000000, 0.968120160000000 ] mass: 164.930320 reduced_to: 9 - symbol: Ho # 15 coordinates: [ 0.315154460000000, 0.875000000000000, 0.968120160000000 ] mass: 164.930320 reduced_to: 9 - symbol: Ho # 16 coordinates: [ 0.815154460000000, 0.875000000000000, 0.968120160000000 ] mass: 164.930320 reduced_to: 9 - symbol: Ho # 17 coordinates: [ 0.184845540000000, 0.125000000000000, 0.031879840000000 ] mass: 164.930320 reduced_to: 17 - symbol: Ho # 18 coordinates: [ 0.684845540000000, 0.125000000000000, 0.031879840000000 ] mass: 164.930320 reduced_to: 17 - symbol: Ho # 19 coordinates: [ 0.184845540000000, 0.625000000000000, 0.031879840000000 ] mass: 164.930320 reduced_to: 17 - symbol: Ho # 20 coordinates: [ 0.684845540000000, 0.625000000000000, 0.031879840000000 ] mass: 164.930320 reduced_to: 17 - symbol: Ho # 21 coordinates: [ 0.184845540000000, 0.125000000000000, 0.531879840000000 ] mass: 164.930320 reduced_to: 17 - symbol: Ho # 22 coordinates: [ 0.684845540000000, 0.125000000000000, 0.531879840000000 ] mass: 164.930320 reduced_to: 17 - symbol: Ho # 23 coordinates: [ 0.184845540000000, 0.625000000000000, 0.531879840000000 ] mass: 164.930320 reduced_to: 17 - symbol: Ho # 24 coordinates: [ 0.684845540000000, 0.625000000000000, 0.531879840000000 ] mass: 164.930320 reduced_to: 17 - symbol: Ho # 25 coordinates: [ 0.434845540000000, 0.125000000000000, 0.218120160000000 ] mass: 164.930320 reduced_to: 25 - symbol: Ho # 26 coordinates: [ 0.934845540000000, 0.125000000000000, 0.218120160000000 ] mass: 164.930320 reduced_to: 25 - symbol: Ho # 27 coordinates: [ 0.434845540000000, 0.625000000000000, 0.218120160000000 ] mass: 164.930320 reduced_to: 25 - symbol: Ho # 28 coordinates: [ 0.934845540000000, 0.625000000000000, 0.218120160000000 ] mass: 164.930320 reduced_to: 25 - symbol: Ho # 29 coordinates: [ 0.434845540000000, 0.125000000000000, 0.718120160000000 ] mass: 164.930320 reduced_to: 25 - symbol: Ho # 30 coordinates: [ 0.934845540000000, 0.125000000000000, 0.718120160000000 ] mass: 164.930320 reduced_to: 25 - symbol: Ho # 31 coordinates: [ 0.434845540000000, 0.625000000000000, 0.718120160000000 ] mass: 164.930320 reduced_to: 25 - symbol: Ho # 32 coordinates: [ 0.934845540000000, 0.625000000000000, 0.718120160000000 ] mass: 164.930320 reduced_to: 25 - symbol: F # 33 coordinates: [ 0.167255785000000, 0.468653900000000, 0.439915275000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.667255785000000, 0.468653900000000, 0.439915275000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.167255785000000, 0.968653900000000, 0.439915275000000 ] mass: 18.998403 reduced_to: 33 - 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symbol: F # 90 coordinates: [ 0.917255785000000, 0.468653900000000, 0.310084725000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 91 coordinates: [ 0.417255785000000, 0.968653900000000, 0.310084725000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 92 coordinates: [ 0.917255785000000, 0.968653900000000, 0.310084725000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 93 coordinates: [ 0.417255785000000, 0.468653900000000, 0.810084725000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 94 coordinates: [ 0.917255785000000, 0.468653900000000, 0.810084725000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 95 coordinates: [ 0.417255785000000, 0.968653900000000, 0.810084725000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 96 coordinates: [ 0.917255785000000, 0.968653900000000, 0.810084725000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 97 coordinates: [ 0.082744215000000, 0.031346100000000, 0.189915275000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 98 coordinates: [ 0.582744215000000, 0.031346100000000, 0.189915275000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 99 coordinates: [ 0.082744215000000, 0.531346100000000, 0.189915275000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 100 coordinates: [ 0.582744215000000, 0.531346100000000, 0.189915275000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 101 coordinates: [ 0.082744215000000, 0.031346100000000, 0.689915275000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 102 coordinates: [ 0.582744215000000, 0.031346100000000, 0.689915275000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 103 coordinates: [ 0.082744215000000, 0.531346100000000, 0.689915275000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 104 coordinates: [ 0.582744215000000, 0.531346100000000, 0.689915275000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 105 coordinates: [ 0.261082320000000, 0.125000000000000, 0.293565375000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 106 coordinates: [ 0.761082320000000, 0.125000000000000, 0.293565375000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 107 coordinates: [ 0.261082320000000, 0.625000000000000, 0.293565375000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 108 coordinates: [ 0.761082320000000, 0.625000000000000, 0.293565375000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 109 coordinates: [ 0.261082320000000, 0.125000000000000, 0.793565375000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 110 coordinates: [ 0.761082320000000, 0.125000000000000, 0.793565375000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 111 coordinates: [ 0.261082320000000, 0.625000000000000, 0.793565375000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 112 coordinates: [ 0.761082320000000, 0.625000000000000, 0.793565375000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 113 coordinates: [ 0.332744215000000, 0.031346100000000, 0.060084725000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 114 coordinates: [ 0.832744215000000, 0.031346100000000, 0.060084725000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 115 coordinates: [ 0.332744215000000, 0.531346100000000, 0.060084725000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 116 coordinates: [ 0.832744215000000, 0.531346100000000, 0.060084725000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 117 coordinates: [ 0.332744215000000, 0.031346100000000, 0.560084725000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 118 coordinates: [ 0.832744215000000, 0.031346100000000, 0.560084725000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 119 coordinates: [ 0.332744215000000, 0.531346100000000, 0.560084725000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 120 coordinates: [ 0.832744215000000, 0.531346100000000, 0.560084725000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 121 coordinates: [ 0.167255785000000, 0.281346100000000, 0.439915275000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 122 coordinates: [ 0.667255785000000, 0.281346100000000, 0.439915275000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 123 coordinates: [ 0.167255785000000, 0.781346100000000, 0.439915275000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 124 coordinates: [ 0.667255785000000, 0.781346100000000, 0.439915275000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 125 coordinates: [ 0.167255785000000, 0.281346100000000, 0.939915275000000 ] mass: 18.998403 reduced_to: 121 - 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