# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/02a614f3-36a4-4e48-9936-190766c5af6a/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 CuP4I / P2_1 (4) / materials id 567472](https://mdr.nims.go.jp/datasets/b73c06e4-b8a9-416d-91e7-8d58521e947c) ## 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: "P2_1" number: 4 Hall_symbol: "P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.562702180000000, 0.000000000000000, 0.048693470000000 ] # a - [ 0.000000000000000, 13.784749659999999, 0.000000000000000 ] # b - [ -4.125932740000000, 0.000000000000000, 11.791581270000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.201093900000000, 0.960602190000000, 0.840893330000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.997124720000000, 0.893252030000000, 0.075788040000000 ] mass: 63.546000 - symbol: Cu # 3 coordinates: [ 0.094263200000000, 0.682809070000000, 0.938045720000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.196645200000000, 0.237764400000000, 0.709239500000000 ] mass: 63.546000 - symbol: Cu # 5 coordinates: [ 0.798906100000000, 0.460602190000000, 0.159106670000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.905736800000000, 0.182809070000000, 0.061954280000000 ] mass: 63.546000 - symbol: Cu # 7 coordinates: [ 0.206039060000000, 0.784215160000000, 0.515234410000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.199553700000000, 0.509527220000000, 0.636306490000000 ] mass: 63.546000 - symbol: Cu # 9 coordinates: [ 0.800446300000000, 0.009527220000000, 0.363693510000000 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.002875280000000, 0.393252030000000, 0.924211960000000 ] mass: 63.546000 - symbol: Cu # 11 coordinates: [ 0.803354800000000, 0.737764400000000, 0.290760500000000 ] mass: 63.546000 - symbol: Cu # 12 coordinates: [ 0.793960940000000, 0.284215160000000, 0.484765590000000 ] mass: 63.546000 - symbol: P # 13 coordinates: [ 0.407013320000000, 0.878261630000000, 0.566383240000000 ] mass: 30.973762 - symbol: P # 14 coordinates: [ 0.693968840000000, 0.602815960000000, 0.514810690000000 ] mass: 30.973762 - symbol: P # 15 coordinates: [ 0.608980280000000, 0.945646800000000, 0.890216560000000 ] mass: 30.973762 - symbol: P # 16 coordinates: [ 0.611859980000000, 0.796931370000000, 0.664016160000000 ] mass: 30.973762 - symbol: P # 17 coordinates: [ 0.550139310000000, 0.271605510000000, 0.668190210000000 ] mass: 30.973762 - symbol: P # 18 coordinates: [ 0.317326700000000, 0.203376560000000, 0.039391130000000 ] mass: 30.973762 - symbol: P # 19 coordinates: [ 0.526252850000000, 0.650290470000000, 0.593166790000000 ] mass: 30.973762 - 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symbol: P # 30 coordinates: [ 0.657797530000000, 0.191033700000000, 0.559014240000000 ] mass: 30.973762 - symbol: P # 31 coordinates: [ 0.666512270000000, 0.780540990000000, 0.115461530000000 ] mass: 30.973762 - symbol: P # 32 coordinates: [ 0.449860690000000, 0.771605510000000, 0.331809790000000 ] mass: 30.973762 - symbol: P # 33 coordinates: [ 0.764987970000000, 0.910563310000000, 0.064939620000000 ] mass: 30.973762 - symbol: P # 34 coordinates: [ 0.692293690000000, 0.139269380000000, 0.078057590000000 ] mass: 30.973762 - symbol: P # 35 coordinates: [ 0.672065150000000, 0.961896090000000, 0.474243270000000 ] mass: 30.973762 - symbol: P # 36 coordinates: [ 0.391019720000000, 0.445646800000000, 0.109783440000000 ] mass: 30.973762 - symbol: P # 37 coordinates: [ 0.473747150000000, 0.150290470000000, 0.406833210000000 ] mass: 30.973762 - symbol: P # 38 coordinates: [ 0.235012030000000, 0.410563310000000, 0.935060380000000 ] mass: 30.973762 - symbol: P # 39 coordinates: [ 0.476405880000000, 0.592510040000000, 0.082853400000000 ] mass: 30.973762 - symbol: P # 40 coordinates: [ 0.772965580000000, 0.830865060000000, 0.570620570000000 ] mass: 30.973762 - symbol: P # 41 coordinates: [ 0.453650070000000, 0.026085000000000, 0.639651400000000 ] mass: 30.973762 - symbol: P # 42 coordinates: [ 0.313885740000000, 0.543433840000000, 0.365805590000000 ] mass: 30.973762 - symbol: P # 43 coordinates: [ 0.567503660000000, 0.418861630000000, 0.597196700000000 ] mass: 30.973762 - symbol: P # 44 coordinates: [ 0.342202470000000, 0.691033700000000, 0.440985760000000 ] mass: 30.973762 - symbol: P # 45 coordinates: [ 0.340784300000000, 0.054098760000000, 0.980820100000000 ] mass: 30.973762 - symbol: P # 46 coordinates: [ 0.450618560000000, 0.974677190000000, 0.144225420000000 ] mass: 30.973762 - symbol: P # 47 coordinates: [ 0.592986680000000, 0.378261630000000, 0.433616760000000 ] mass: 30.973762 - symbol: P # 48 coordinates: [ 0.686114260000000, 0.043433840000000, 0.634194410000000 ] mass: 30.973762 - symbol: P # 49 coordinates: [ 0.570338630000000, 0.327141090000000, 0.934980020000000 ] mass: 30.973762 - symbol: P # 50 coordinates: [ 0.596580220000000, 0.366859420000000, 0.112466670000000 ] mass: 30.973762 - symbol: P # 51 coordinates: [ 0.327934850000000, 0.461896090000000, 0.525756730000000 ] mass: 30.973762 - symbol: P # 52 coordinates: [ 0.659215700000000, 0.554098760000000, 0.019179900000000 ] mass: 30.973762 - symbol: P # 53 coordinates: [ 0.688725800000000, 0.739795980000000, 0.419698300000000 ] mass: 30.973762 - symbol: P # 54 coordinates: [ 0.682673300000000, 0.703376560000000, 0.960608870000000 ] mass: 30.973762 - symbol: P # 55 coordinates: [ 0.311274200000000, 0.239795980000000, 0.580301700000000 ] mass: 30.973762 - symbol: P # 56 coordinates: [ 0.432496340000000, 0.918861630000000, 0.402803300000000 ] mass: 30.973762 - symbol: P # 57 coordinates: [ 0.549264100000000, 0.219425180000000, 0.162685900000000 ] mass: 30.973762 - symbol: P # 58 coordinates: [ 0.227034420000000, 0.330865060000000, 0.429379430000000 ] mass: 30.973762 - symbol: P # 59 coordinates: [ 0.306031160000000, 0.102815960000000, 0.485189310000000 ] mass: 30.973762 - symbol: P # 60 coordinates: [ 0.388140020000000, 0.296931370000000, 0.335983840000000 ] mass: 30.973762 - symbol: I # 61 coordinates: [ 0.087900480000000, 0.062238630000000, 0.665608800000000 ] mass: 126.904470 - symbol: I # 62 coordinates: [ 0.906451250000000, 0.182658950000000, 0.366755520000000 ] mass: 126.904470 - symbol: I # 63 coordinates: [ 0.098898170000000, 0.719332710000000, 0.144082910000000 ] mass: 126.904470 - symbol: I # 64 coordinates: [ 0.991648040000000, 0.858023330000000, 0.866383380000000 ] mass: 126.904470 - symbol: I # 65 coordinates: [ 0.912099520000000, 0.562238630000000, 0.334391200000000 ] mass: 126.904470 - symbol: I # 66 coordinates: [ 0.008351960000000, 0.358023330000000, 0.133616620000000 ] mass: 126.904470 - symbol: I # 67 coordinates: [ 0.885925120000000, 0.558853250000000, 0.845082740000000 ] mass: 126.904470 - symbol: I # 68 coordinates: [ 0.114074880000000, 0.058853250000000, 0.154917260000000 ] mass: 126.904470 - symbol: I # 69 coordinates: [ 0.093548750000000, 0.682658950000000, 0.633244480000000 ] mass: 126.904470 - symbol: I # 70 coordinates: [ 0.998569320000000, 0.376622230000000, 0.634034330000000 ] mass: 126.904470 - symbol: I # 71 coordinates: [ 0.901101830000000, 0.219332710000000, 0.855917090000000 ] mass: 126.904470 - symbol: I # 72 coordinates: [ 0.001430680000000, 0.876622230000000, 0.365965670000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.104386963756523, 0.000000000000000, 0.036525516089008 ] # a* - [ 0.000000000000000, 0.072543936209575, 0.000000000000000 ] # b* - [ -0.000431067163231, 0.000000000000000, 0.084655435350113 ] # c*unit_cell: lattice: - [ 9.562702180000000, 0.000000000000000, 0.048693470000000 ] # a - [ 0.000000000000000, 13.784749659999999, 0.000000000000000 ] # b - [ -4.125932740000000, 0.000000000000000, 11.791581270000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.201093900000000, 0.960602190000000, 0.840893330000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.997124720000000, 0.893252030000000, 0.075788040000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.094263200000000, 0.682809070000000, 0.938045720000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.196645200000000, 0.237764400000000, 0.709239500000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.798906100000000, 0.460602190000000, 0.159106670000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.905736800000000, 0.182809070000000, 0.061954280000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.206039060000000, 0.784215160000000, 0.515234410000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.199553700000000, 0.509527220000000, 0.636306490000000 ] mass: 63.546000 reduced_to: 8 - symbol: Cu # 9 coordinates: [ 0.800446300000000, 0.009527220000000, 0.363693510000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.002875280000000, 0.393252030000000, 0.924211960000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.803354800000000, 0.737764400000000, 0.290760500000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 12 coordinates: [ 0.793960940000000, 0.284215160000000, 0.484765590000000 ] mass: 63.546000 reduced_to: 12 - symbol: P # 13 coordinates: [ 0.407013320000000, 0.878261630000000, 0.566383240000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.693968840000000, 0.602815960000000, 0.514810690000000 ] mass: 30.973762 reduced_to: 14 - symbol: P # 15 coordinates: [ 0.608980280000000, 0.945646800000000, 0.890216560000000 ] mass: 30.973762 reduced_to: 15 - symbol: P # 16 coordinates: [ 0.611859980000000, 0.796931370000000, 0.664016160000000 ] mass: 30.973762 reduced_to: 16 - symbol: P # 17 coordinates: [ 0.550139310000000, 0.271605510000000, 0.668190210000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.317326700000000, 0.203376560000000, 0.039391130000000 ] mass: 30.973762 reduced_to: 18 - symbol: P # 19 coordinates: [ 0.526252850000000, 0.650290470000000, 0.593166790000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 20 coordinates: [ 0.403419780000000, 0.866859420000000, 0.887533330000000 ] mass: 30.973762 reduced_to: 20 - symbol: P # 21 coordinates: [ 0.689767630000000, 0.005115870000000, 0.176602360000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.549381440000000, 0.474677190000000, 0.855774580000000 ] mass: 30.973762 reduced_to: 22 - symbol: P # 23 coordinates: [ 0.523594120000000, 0.092510040000000, 0.917146600000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 24 coordinates: [ 0.429661370000000, 0.827141090000000, 0.065019980000000 ] mass: 30.973762 reduced_to: 24 - symbol: P # 25 coordinates: [ 0.310232370000000, 0.505115870000000, 0.823397640000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.450735900000000, 0.719425180000000, 0.837314100000000 ] mass: 30.973762 reduced_to: 26 - symbol: P # 27 coordinates: [ 0.307706310000000, 0.639269380000000, 0.921942410000000 ] mass: 30.973762 reduced_to: 27 - symbol: P # 28 coordinates: [ 0.333487730000000, 0.280540990000000, 0.884538470000000 ] mass: 30.973762 reduced_to: 28 - symbol: P # 29 coordinates: [ 0.546349930000000, 0.526085000000000, 0.360348600000000 ] mass: 30.973762 reduced_to: 29 - 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symbol: P # 48 coordinates: [ 0.686114260000000, 0.043433840000000, 0.634194410000000 ] mass: 30.973762 reduced_to: 48 - symbol: P # 49 coordinates: [ 0.570338630000000, 0.327141090000000, 0.934980020000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 50 coordinates: [ 0.596580220000000, 0.366859420000000, 0.112466670000000 ] mass: 30.973762 reduced_to: 50 - symbol: P # 51 coordinates: [ 0.327934850000000, 0.461896090000000, 0.525756730000000 ] mass: 30.973762 reduced_to: 51 - symbol: P # 52 coordinates: [ 0.659215700000000, 0.554098760000000, 0.019179900000000 ] mass: 30.973762 reduced_to: 52 - symbol: P # 53 coordinates: [ 0.688725800000000, 0.739795980000000, 0.419698300000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 54 coordinates: [ 0.682673300000000, 0.703376560000000, 0.960608870000000 ] mass: 30.973762 reduced_to: 54 - symbol: P # 55 coordinates: [ 0.311274200000000, 0.239795980000000, 0.580301700000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 56 coordinates: [ 0.432496340000000, 0.918861630000000, 0.402803300000000 ] mass: 30.973762 reduced_to: 56 - symbol: P # 57 coordinates: [ 0.549264100000000, 0.219425180000000, 0.162685900000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 58 coordinates: [ 0.227034420000000, 0.330865060000000, 0.429379430000000 ] mass: 30.973762 reduced_to: 58 - symbol: P # 59 coordinates: [ 0.306031160000000, 0.102815960000000, 0.485189310000000 ] mass: 30.973762 reduced_to: 59 - symbol: P # 60 coordinates: [ 0.388140020000000, 0.296931370000000, 0.335983840000000 ] mass: 30.973762 reduced_to: 60 - symbol: I # 61 coordinates: [ 0.087900480000000, 0.062238630000000, 0.665608800000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.906451250000000, 0.182658950000000, 0.366755520000000 ] mass: 126.904470 reduced_to: 62 - symbol: I # 63 coordinates: [ 0.098898170000000, 0.719332710000000, 0.144082910000000 ] mass: 126.904470 reduced_to: 63 - symbol: I # 64 coordinates: [ 0.991648040000000, 0.858023330000000, 0.866383380000000 ] mass: 126.904470 reduced_to: 64 - symbol: I # 65 coordinates: [ 0.912099520000000, 0.562238630000000, 0.334391200000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.008351960000000, 0.358023330000000, 0.133616620000000 ] mass: 126.904470 reduced_to: 66 - symbol: I # 67 coordinates: [ 0.885925120000000, 0.558853250000000, 0.845082740000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 68 coordinates: [ 0.114074880000000, 0.058853250000000, 0.154917260000000 ] mass: 126.904470 reduced_to: 68 - symbol: I # 69 coordinates: [ 0.093548750000000, 0.682658950000000, 0.633244480000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 70 coordinates: [ 0.998569320000000, 0.376622230000000, 0.634034330000000 ] mass: 126.904470 reduced_to: 70 - symbol: I # 71 coordinates: [ 0.901101830000000, 0.219332710000000, 0.855917090000000 ] mass: 126.904470 reduced_to: 71 - symbol: I # 72 coordinates: [ 0.001430680000000, 0.876622230000000, 0.365965670000000 ] mass: 126.904470 reduced_to: 72supercell: lattice: - [ 19.125404360000001, 0.000000000000000, 0.097386940000000 ] # a - [ 0.000000000000000, 13.784749659999999, 0.000000000000000 ] # b - [ -4.125932740000000, 0.000000000000000, 11.791581270000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.100546950000000, 0.960602190000000, 0.840893330000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.600546950000000, 0.960602190000000, 0.840893330000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.498562360000000, 0.893252030000000, 0.075788040000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.998562360000000, 0.893252030000000, 0.075788040000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 5 coordinates: [ 0.047131600000000, 0.682809070000000, 0.938045720000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.547131600000000, 0.682809070000000, 0.938045720000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 7 coordinates: [ 0.098322600000000, 0.237764400000000, 0.709239500000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.598322600000000, 0.237764400000000, 0.709239500000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 9 coordinates: [ 0.399453050000000, 0.460602190000000, 0.159106670000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.899453050000000, 0.460602190000000, 0.159106670000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 11 coordinates: [ 0.452868400000000, 0.182809070000000, 0.061954280000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 12 coordinates: [ 0.952868400000000, 0.182809070000000, 0.061954280000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 13 coordinates: [ 0.103019530000000, 0.784215160000000, 0.515234410000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.603019530000000, 0.784215160000000, 0.515234410000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.099776850000000, 0.509527220000000, 0.636306490000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.599776850000000, 0.509527220000000, 0.636306490000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 17 coordinates: [ 0.400223150000000, 0.009527220000000, 0.363693510000000 ] mass: 63.546000 reduced_to: 17 - 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