# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8eb8b852-5863-41ee-bb97-e710bff0a61a/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 HoHO2 / Pmn2_1 (31) / materials id 755543](https://mdr.nims.go.jp/datasets/18bc2996-9527-4d62-a406-da913d338ff9) ## 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: "Pmn2_1" number: 31 Hall_symbol: "P 2ac -2"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.446977430000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.768125020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.382977280000000 ] # c points: - symbol: Ho # 1 coordinates: [ 0.500000000000000, 0.724447090000000, 0.983991450000000 ] mass: 164.930320 - symbol: Ho # 2 coordinates: [ 0.000000000000000, 0.275552910000000, 0.483991450000000 ] mass: 164.930320 - symbol: H # 3 coordinates: [ 0.000000000000000, 0.196552820000000, 0.965380470000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.500000000000000, 0.803447180000000, 0.465380470000000 ] mass: 1.007940 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.018771830000000, 0.855019380000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.522633050000000, 0.618384700000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.981228170000000, 0.355019380000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.477366950000000, 0.118384700000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.290109239270534, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.209726044473557, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.185770800801151 ] # c*unit_cell: lattice: - [ 3.446977430000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.768125020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.382977280000000 ] # c points: - symbol: Ho # 1 coordinates: [ 0.500000000000000, 0.724447090000000, 0.983991450000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 2 coordinates: [ 0.000000000000000, 0.275552910000000, 0.483991450000000 ] mass: 164.930320 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.000000000000000, 0.196552820000000, 0.965380470000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.500000000000000, 0.803447180000000, 0.465380470000000 ] mass: 1.007940 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.018771830000000, 0.855019380000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.522633050000000, 0.618384700000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.981228170000000, 0.355019380000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.477366950000000, 0.118384700000000 ] mass: 15.999400 reduced_to: 8supercell: lattice: - [ 10.340932290000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.304375060000002, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.765954560000001 ] # c points: - symbol: Ho # 1 coordinates: [ 0.166666666666667, 0.241482363333333, 0.491995725000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 2 coordinates: [ 0.500000000000000, 0.241482363333333, 0.491995725000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 3 coordinates: [ 0.833333333333333, 0.241482363333333, 0.491995725000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 4 coordinates: [ 0.166666666666667, 0.574815696666667, 0.491995725000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 5 coordinates: [ 0.500000000000000, 0.574815696666667, 0.491995725000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 6 coordinates: [ 0.833333333333333, 0.574815696666667, 0.491995725000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 7 coordinates: [ 0.166666666666667, 0.908149030000000, 0.491995725000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 8 coordinates: [ 0.500000000000000, 0.908149030000000, 0.491995725000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 9 coordinates: [ 0.833333333333333, 0.908149030000000, 0.491995725000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 10 coordinates: [ 0.166666666666667, 0.241482363333333, 0.991995725000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 11 coordinates: [ 0.500000000000000, 0.241482363333333, 0.991995725000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 12 coordinates: [ 0.833333333333333, 0.241482363333333, 0.991995725000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 13 coordinates: [ 0.166666666666667, 0.574815696666667, 0.991995725000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 14 coordinates: [ 0.500000000000000, 0.574815696666667, 0.991995725000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 15 coordinates: [ 0.833333333333333, 0.574815696666667, 0.991995725000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 16 coordinates: [ 0.166666666666667, 0.908149030000000, 0.991995725000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 17 coordinates: [ 0.500000000000000, 0.908149030000000, 0.991995725000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 18 coordinates: [ 0.833333333333333, 0.908149030000000, 0.991995725000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 19 coordinates: [ 0.000000000000000, 0.091850970000000, 0.241995725000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 20 coordinates: [ 0.333333333333333, 0.091850970000000, 0.241995725000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 21 coordinates: [ 0.666666666666667, 0.091850970000000, 0.241995725000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 22 coordinates: [ 0.000000000000000, 0.425184303333333, 0.241995725000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 23 coordinates: [ 0.333333333333333, 0.425184303333333, 0.241995725000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 24 coordinates: [ 0.666666666666667, 0.425184303333333, 0.241995725000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 25 coordinates: [ 0.000000000000000, 0.758517636666667, 0.241995725000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 26 coordinates: [ 0.333333333333333, 0.758517636666667, 0.241995725000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 27 coordinates: [ 0.666666666666667, 0.758517636666667, 0.241995725000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 28 coordinates: [ 0.000000000000000, 0.091850970000000, 0.741995725000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 29 coordinates: [ 0.333333333333333, 0.091850970000000, 0.741995725000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 30 coordinates: [ 0.666666666666667, 0.091850970000000, 0.741995725000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 31 coordinates: [ 0.000000000000000, 0.425184303333333, 0.741995725000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 32 coordinates: [ 0.333333333333333, 0.425184303333333, 0.741995725000000 ] mass: 164.930320 reduced_to: 19 - 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symbol: O # 105 coordinates: [ 0.833333333333333, 0.507544350000000, 0.809192350000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 106 coordinates: [ 0.166666666666667, 0.840877683333333, 0.809192350000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 107 coordinates: [ 0.500000000000000, 0.840877683333333, 0.809192350000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 108 coordinates: [ 0.833333333333333, 0.840877683333333, 0.809192350000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 109 coordinates: [ 0.166666666666667, 0.327076056666667, 0.177509690000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.500000000000000, 0.327076056666667, 0.177509690000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.833333333333333, 0.327076056666667, 0.177509690000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.166666666666667, 0.660409390000000, 0.177509690000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.500000000000000, 0.660409390000000, 0.177509690000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 114 coordinates: [ 0.833333333333333, 0.660409390000000, 0.177509690000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 115 coordinates: [ 0.166666666666667, 0.993742723333333, 0.177509690000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 116 coordinates: [ 0.500000000000000, 0.993742723333333, 0.177509690000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 117 coordinates: [ 0.833333333333333, 0.993742723333333, 0.177509690000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 118 coordinates: [ 0.166666666666667, 0.327076056666667, 0.677509690000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 119 coordinates: [ 0.500000000000000, 0.327076056666667, 0.677509690000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 120 coordinates: [ 0.833333333333333, 0.327076056666667, 0.677509690000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 121 coordinates: [ 0.166666666666667, 0.660409390000000, 0.677509690000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 122 coordinates: [ 0.500000000000000, 0.660409390000000, 0.677509690000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 123 coordinates: [ 0.833333333333333, 0.660409390000000, 0.677509690000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 124 coordinates: [ 0.166666666666667, 0.993742723333333, 0.677509690000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 125 coordinates: [ 0.500000000000000, 0.993742723333333, 0.677509690000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 126 coordinates: [ 0.833333333333333, 0.993742723333333, 0.677509690000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 127 coordinates: [ 0.000000000000000, 0.159122316666667, 0.059192350000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 128 coordinates: [ 0.333333333333333, 0.159122316666667, 0.059192350000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 129 coordinates: [ 0.666666666666667, 0.159122316666667, 0.059192350000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 130 coordinates: [ 0.000000000000000, 0.492455650000000, 0.059192350000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 131 coordinates: [ 0.333333333333333, 0.492455650000000, 0.059192350000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 132 coordinates: [ 0.666666666666667, 0.492455650000000, 0.059192350000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 133 coordinates: [ 0.000000000000000, 0.825788983333333, 0.059192350000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 134 coordinates: [ 0.333333333333333, 0.825788983333333, 0.059192350000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 135 coordinates: [ 0.666666666666667, 0.825788983333333, 0.059192350000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 136 coordinates: [ 0.000000000000000, 0.159122316666667, 0.559192350000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 137 coordinates: [ 0.333333333333333, 0.159122316666667, 0.559192350000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 138 coordinates: [ 0.666666666666667, 0.159122316666667, 0.559192350000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 139 coordinates: [ 0.000000000000000, 0.492455650000000, 0.559192350000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 140 coordinates: [ 0.333333333333333, 0.492455650000000, 0.559192350000000 ] mass: 15.999400 reduced_to: 127 - 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