# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c0018653-437b-4ada-84fa-8d2ff8a72f48/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 Al(HO)3 / P2_12_12_1 (19) / materials id 985293](https://mdr.nims.go.jp/datasets/c878fb55-5cc6-4a53-8da1-b1252ab79ffa) ## 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.026589960000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.070550120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.175053290000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.248018750000000, 0.999642650000000, 0.999575350000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.251981250000000, 0.000357350000000, 0.499575350000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.748018750000000, 0.500357350000000, 0.000424650000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.751981250000000, 0.499642650000000, 0.500424650000000 ] mass: 26.981539 - symbol: H # 5 coordinates: [ 0.031931960000000, 0.210518610000000, 0.252981210000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.084181000000000, 0.334737230000000, 0.792156480000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.219207120000000, 0.465341870000000, 0.518050300000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.280792880000000, 0.534658130000000, 0.018050300000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.415819000000000, 0.665262770000000, 0.292156480000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.468068040000000, 0.789481390000000, 0.752981210000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.531931960000000, 0.289481390000000, 0.747018790000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.584181000000000, 0.165262770000000, 0.207843520000000 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.719207120000000, 0.034658130000000, 0.481949700000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.780792880000000, 0.965341870000000, 0.981949700000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.915819000000000, 0.834737230000000, 0.707843520000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.968068040000000, 0.710518610000000, 0.247018790000000 ] mass: 1.007940 - symbol: O # 17 coordinates: [ 0.076929270000000, 0.322656430000000, 0.933654940000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.087598330000000, 0.325236380000000, 0.561657330000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.128677690000000, 0.039127420000000, 0.250025300000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.371322310000000, 0.960872580000000, 0.750025300000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.412401670000000, 0.674763620000000, 0.061657330000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.423070730000000, 0.677343570000000, 0.433654940000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.576929270000000, 0.177343570000000, 0.066345060000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.587598330000000, 0.174763620000000, 0.438342670000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.628677690000000, 0.460872580000000, 0.749974700000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.871322310000000, 0.539127420000000, 0.249974700000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.912401670000000, 0.825236380000000, 0.938342670000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.923070730000000, 0.822656430000000, 0.566345060000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.198942027887232, 0.000000000000000, 0.000000000000000 ] # a* - 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symbol: O # 25 coordinates: [ 0.628677690000000, 0.460872580000000, 0.749974700000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.871322310000000, 0.539127420000000, 0.249974700000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.912401670000000, 0.825236380000000, 0.938342670000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.923070730000000, 0.822656430000000, 0.566345060000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 10.053179920000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.141100240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.175053290000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.124009375000000, 0.499821325000000, 0.999575350000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.624009375000000, 0.499821325000000, 0.999575350000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.124009375000000, 0.999821325000000, 0.999575350000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.624009375000000, 0.999821325000000, 0.999575350000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.125990625000000, 0.000178675000000, 0.499575350000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.625990625000000, 0.000178675000000, 0.499575350000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 7 coordinates: [ 0.125990625000000, 0.500178675000000, 0.499575350000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 8 coordinates: [ 0.625990625000000, 0.500178675000000, 0.499575350000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 9 coordinates: [ 0.374009375000000, 0.250178675000000, 0.000424650000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.874009375000000, 0.250178675000000, 0.000424650000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 11 coordinates: [ 0.374009375000000, 0.750178675000000, 0.000424650000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 12 coordinates: [ 0.874009375000000, 0.750178675000000, 0.000424650000000 ] mass: 26.981539 reduced_to: 9 - 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symbol: O # 103 coordinates: [ 0.435661155000000, 0.769563710000000, 0.249974700000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.935661155000000, 0.769563710000000, 0.249974700000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.456200835000000, 0.412618190000000, 0.938342670000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.956200835000000, 0.412618190000000, 0.938342670000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.456200835000000, 0.912618190000000, 0.938342670000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.956200835000000, 0.912618190000000, 0.938342670000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.461535365000000, 0.411328215000000, 0.566345060000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.961535365000000, 0.411328215000000, 0.566345060000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.461535365000000, 0.911328215000000, 0.566345060000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.961535365000000, 0.911328215000000, 0.566345060000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Al) - [ 3.009468140000000, 0.052526830000000, -0.019037560000000 ] - [ -0.037262140000000, 2.897695750000000, -0.083052970000000 ] - [ 0.022754480000000, -0.011386000000000, 2.902407760000000 ]- # 2 (Al) - [ 3.009468140000000, 0.052526830000000, 0.019037560000000 ] - [ -0.037262140000000, 2.897695750000000, 0.083052970000000 ] - [ -0.022754480000000, 0.011386000000000, 2.902407760000000 ]- # 3 (Al) - [ 3.009468140000000, -0.052526830000000, 0.019037560000000 ] - [ 0.037262140000000, 2.897695750000000, -0.083052970000000 ] - [ -0.022754480000000, -0.011386000000000, 2.902407760000000 ]- # 4 (Al) - [ 3.009468140000000, -0.052526830000000, -0.019037560000000 ] - [ 0.037262140000000, 2.897695750000000, 0.083052970000000 ] - [ 0.022754480000000, 0.011386000000000, 2.902407760000000 ]- # 5 (H) - [ 0.477762490000000, -0.242943880000000, 0.001546010000000 ] - [ -0.275360440000000, 0.877903690000000, 0.015644710000000 ] - [ 0.000213630000000, 0.005186610000000, 0.478051260000000 ]- # 6 (H) - [ 0.380520020000000, -0.044801480000000, -0.017566880000000 ] - [ -0.040718680000000, 0.320083240000000, -0.008308750000000 ] - [ -0.030130100000000, -0.020327750000000, 1.459922620000000 ]- # 7 (H) - [ 0.832333480000000, 0.451521060000000, -0.267369160000000 ] - [ 0.449489880000000, 0.882340640000000, -0.283959450000000 ] - [ -0.274145790000000, -0.299281410000000, 0.460474050000000 ]- # 8 (H) - [ 0.832333480000000, 0.451521060000000, 0.267369160000000 ] - [ 0.449489880000000, 0.882340640000000, 0.283959450000000 ] - [ 0.274145790000000, 0.299281410000000, 0.460474050000000 ]- # 9 (H) - [ 0.380520020000000, -0.044801480000000, 0.017566880000000 ] - [ -0.040718680000000, 0.320083240000000, 0.008308750000000 ] - [ 0.030130100000000, 0.020327750000000, 1.459922620000000 ]- # 10 (H) - [ 0.477762490000000, -0.242943880000000, -0.001546010000000 ] - [ -0.275360440000000, 0.877903690000000, -0.015644710000000 ] - [ -0.000213630000000, -0.005186610000000, 0.478051260000000 ]- # 11 (H) - [ 0.477762490000000, 0.242943880000000, -0.001546010000000 ] - [ 0.275360440000000, 0.877903690000000, 0.015644710000000 ] - [ -0.000213630000000, 0.005186610000000, 0.478051260000000 ]- # 12 (H) - [ 0.380520020000000, 0.044801480000000, 0.017566880000000 ] - [ 0.040718680000000, 0.320083240000000, -0.008308750000000 ] - [ 0.030130100000000, -0.020327750000000, 1.459922620000000 ]- # 13 (H) - [ 0.832333480000000, -0.451521060000000, 0.267369160000000 ] - [ -0.449489880000000, 0.882340640000000, -0.283959450000000 ] - [ 0.274145790000000, -0.299281410000000, 0.460474050000000 ]- # 14 (H) - [ 0.832333480000000, -0.451521060000000, -0.267369160000000 ] - [ -0.449489880000000, 0.882340640000000, 0.283959450000000 ] - [ -0.274145790000000, 0.299281410000000, 0.460474050000000 ]- # 15 (H) - [ 0.380520020000000, 0.044801480000000, -0.017566880000000 ] - [ 0.040718680000000, 0.320083240000000, 0.008308750000000 ] - [ -0.030130100000000, 0.020327750000000, 1.459922620000000 ]- # 16 (H) - [ 0.477762490000000, 0.242943880000000, 0.001546010000000 ] - [ 0.275360440000000, 0.877903690000000, -0.015644710000000 ] - [ 0.000213630000000, -0.005186610000000, 0.478051260000000 ]- # 17 (O) - [ -1.672207480000000, 0.067689020000000, -0.063392250000000 ] - [ 0.099313480000000, -1.629340800000000, -0.068156910000000 ] - [ -0.059177490000000, -0.048630930000000, -1.779452560000000 ]- # 18 (O) - [ -1.715164480000000, 0.027802560000000, 0.077552570000000 ] - [ 0.049964710000000, -1.735845440000000, 0.077668980000000 ] - [ 0.098829880000000, 0.097421640000000, -1.682018740000000 ]- # 19 (O) - [ -1.312712160000000, 0.032024470000000, -0.006697800000000 ] - [ 0.113530420000000, -1.612837080000000, -0.039219560000000 ] - [ -0.009794840000000, -0.048250100000000, -1.839384390000000 ]- # 20 (O) - [ -1.312712160000000, 0.032024470000000, 0.006697800000000 ] - [ 0.113530420000000, -1.612837080000000, 0.039219560000000 ] - [ 0.009794840000000, 0.048250100000000, -1.839384390000000 ]- # 21 (O) - [ -1.715164480000000, 0.027802560000000, -0.077552570000000 ] - [ 0.049964710000000, -1.735845440000001, -0.077668980000000 ] - [ -0.098829880000000, -0.097421640000000, -1.682018740000000 ]- # 22 (O) - [ -1.672207480000000, 0.067689020000000, 0.063392250000000 ] - [ 0.099313480000000, -1.629340800000000, 0.068156910000000 ] - [ 0.059177490000000, 0.048630930000000, -1.779452560000000 ]- # 23 (O) - [ -1.672207480000000, -0.067689020000000, 0.063392250000000 ] - [ -0.099313480000000, -1.629340800000000, -0.068156910000000 ] - [ 0.059177490000000, -0.048630930000000, -1.779452560000000 ]- # 24 (O) - [ -1.715164480000000, -0.027802560000000, -0.077552570000000 ] - [ -0.049964710000000, -1.735845440000001, 0.077668980000000 ] - [ -0.098829880000000, 0.097421640000000, -1.682018740000000 ]- # 25 (O) - [ -1.312712160000000, -0.032024470000000, 0.006697800000000 ] - [ -0.113530420000000, -1.612837080000000, -0.039219560000000 ] - [ 0.009794840000000, -0.048250100000000, -1.839384390000000 ]- # 26 (O) - 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