# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/50f02611-eaa5-4310-afe4-8c10301d3932/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 Li5Cu(HO2)2 / Pnma (62) / materials id 769763](https://mdr.nims.go.jp/datasets/e3e4337e-3f5f-49f3-820c-3883317f464c) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.352890820000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.348608640000000, 0.000000000000000 ] # b - 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symbol: Li # 10 coordinates: [ 0.438425800000000, 0.250000000000000, 0.547157900000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.561574200000000, 0.750000000000000, 0.452842100000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.590002700000000, 0.250000000000000, 0.288837570000000 ] mass: 6.941000 - symbol: Li # 13 coordinates: [ 0.562294030000000, 0.250000000000000, 0.779735130000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.795781220000000, 0.505563620000000, 0.154210990000000 ] mass: 6.941000 - symbol: Li # 15 coordinates: [ 0.795781220000000, 0.994436380000000, 0.154210990000000 ] mass: 6.941000 - symbol: Li # 16 coordinates: [ 0.704218780000000, 0.005563620000000, 0.654210990000000 ] mass: 6.941000 - symbol: Li # 17 coordinates: [ 0.704218780000000, 0.494436380000000, 0.654210990000000 ] mass: 6.941000 - symbol: Li # 18 coordinates: [ 0.937705970000000, 0.750000000000000, 0.279735130000000 ] mass: 6.941000 - symbol: Li # 19 coordinates: [ 0.909997300000000, 0.750000000000000, 0.788837570000000 ] mass: 6.941000 - symbol: Li # 20 coordinates: [ 0.938425800000000, 0.250000000000000, 0.952842100000000 ] mass: 6.941000 - symbol: Cu # 21 coordinates: [ 0.003078920000000, 0.750000000000000, 0.526001750000000 ] mass: 63.546000 - symbol: Cu # 22 coordinates: [ 0.496921080000000, 0.250000000000000, 0.026001750000000 ] mass: 63.546000 - symbol: Cu # 23 coordinates: [ 0.503078920000000, 0.750000000000000, 0.973998250000000 ] mass: 63.546000 - symbol: Cu # 24 coordinates: [ 0.996921080000000, 0.250000000000000, 0.473998250000000 ] mass: 63.546000 - symbol: H # 25 coordinates: [ 0.273669690000000, 0.483257770000000, 0.104181650000000 ] mass: 1.007940 - symbol: H # 26 coordinates: [ 0.273669690000000, 0.016742230000000, 0.104181650000000 ] mass: 1.007940 - symbol: H # 27 coordinates: [ 0.226330310000000, 0.983257770000000, 0.604181650000000 ] mass: 1.007940 - symbol: H # 28 coordinates: [ 0.226330310000000, 0.516742230000000, 0.604181650000000 ] mass: 1.007940 - symbol: H # 29 coordinates: [ 0.773669690000000, 0.483257770000000, 0.395818350000000 ] mass: 1.007940 - 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symbol: Li # 7 coordinates: [ 0.204218780000000, 0.494436380000000, 0.845789010000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.437705970000000, 0.750000000000000, 0.220264870000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.409997300000000, 0.750000000000000, 0.711162430000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.438425800000000, 0.250000000000000, 0.547157900000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.561574200000000, 0.750000000000000, 0.452842100000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.590002700000000, 0.250000000000000, 0.288837570000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.562294030000000, 0.250000000000000, 0.779735130000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.795781220000000, 0.505563620000000, 0.154210990000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.795781220000000, 0.994436380000000, 0.154210990000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.704218780000000, 0.005563620000000, 0.654210990000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.704218780000000, 0.494436380000000, 0.654210990000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.937705970000000, 0.750000000000000, 0.279735130000000 ] mass: 6.941000 reduced_to: 18 - symbol: Li # 19 coordinates: [ 0.909997300000000, 0.750000000000000, 0.788837570000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.938425800000000, 0.250000000000000, 0.952842100000000 ] mass: 6.941000 reduced_to: 20 - symbol: Cu # 21 coordinates: [ 0.003078920000000, 0.750000000000000, 0.526001750000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 22 coordinates: [ 0.496921080000000, 0.250000000000000, 0.026001750000000 ] mass: 63.546000 reduced_to: 22 - symbol: Cu # 23 coordinates: [ 0.503078920000000, 0.750000000000000, 0.973998250000000 ] mass: 63.546000 reduced_to: 23 - symbol: Cu # 24 coordinates: [ 0.996921080000000, 0.250000000000000, 0.473998250000000 ] mass: 63.546000 reduced_to: 24 - 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symbol: O # 43 coordinates: [ 0.727241300000000, 0.750000000000000, 0.098668300000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.770081930000000, 0.250000000000000, 0.126605350000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.729918070000000, 0.750000000000000, 0.626605350000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.772758700000000, 0.250000000000000, 0.598668300000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.829832760000000, 0.043081430000000, 0.830104640000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.829832760000000, 0.456918570000000, 0.830104640000000 ] mass: 15.999400 reduced_to: 48supercell: lattice: - [ 10.705781640000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.348608640000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.516516670000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.030787100000000, 0.750000000000000, 0.047157900000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.530787100000000, 0.750000000000000, 0.047157900000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.045001350000000, 0.250000000000000, 0.211162430000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.545001350000000, 0.250000000000000, 0.211162430000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 5 coordinates: [ 0.031147015000000, 0.250000000000000, 0.720264870000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.531147015000000, 0.250000000000000, 0.720264870000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.147890610000000, 0.505563620000000, 0.345789010000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.647890610000000, 0.505563620000000, 0.345789010000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.147890610000000, 0.994436380000000, 0.345789010000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.647890610000000, 0.994436380000000, 0.345789010000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.102109390000000, 0.005563620000000, 0.845789010000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.602109390000000, 0.005563620000000, 0.845789010000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 13 coordinates: [ 0.102109390000000, 0.494436380000000, 0.845789010000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.602109390000000, 0.494436380000000, 0.845789010000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.218852985000000, 0.750000000000000, 0.220264870000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.718852985000000, 0.750000000000000, 0.220264870000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 17 coordinates: [ 0.204998650000000, 0.750000000000000, 0.711162430000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.704998650000000, 0.750000000000000, 0.711162430000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.219212900000000, 0.250000000000000, 0.547157900000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.719212900000000, 0.250000000000000, 0.547157900000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.280787100000000, 0.750000000000000, 0.452842100000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.780787100000000, 0.750000000000000, 0.452842100000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.295001350000000, 0.250000000000000, 0.288837570000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.795001350000000, 0.250000000000000, 0.288837570000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 25 coordinates: [ 0.281147015000000, 0.250000000000000, 0.779735130000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.781147015000000, 0.250000000000000, 0.779735130000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.397890610000000, 0.505563620000000, 0.154210990000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 28 coordinates: [ 0.897890610000000, 0.505563620000000, 0.154210990000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 29 coordinates: [ 0.397890610000000, 0.994436380000000, 0.154210990000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.897890610000000, 0.994436380000000, 0.154210990000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 31 coordinates: [ 0.352109390000000, 0.005563620000000, 0.654210990000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 32 coordinates: [ 0.852109390000000, 0.005563620000000, 0.654210990000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 33 coordinates: [ 0.352109390000000, 0.494436380000000, 0.654210990000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.852109390000000, 0.494436380000000, 0.654210990000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 35 coordinates: [ 0.468852985000000, 0.750000000000000, 0.279735130000000 ] mass: 6.941000 reduced_to: 35 - symbol: Li # 36 coordinates: [ 0.968852985000000, 0.750000000000000, 0.279735130000000 ] mass: 6.941000 reduced_to: 35 - symbol: Li # 37 coordinates: [ 0.454998650000000, 0.750000000000000, 0.788837570000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.954998650000000, 0.750000000000000, 0.788837570000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.469212900000000, 0.250000000000000, 0.952842100000000 ] mass: 6.941000 reduced_to: 39 - symbol: Li # 40 coordinates: [ 0.969212900000000, 0.250000000000000, 0.952842100000000 ] mass: 6.941000 reduced_to: 39 - symbol: Cu # 41 coordinates: [ 0.001539460000000, 0.750000000000000, 0.526001750000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 42 coordinates: [ 0.501539460000000, 0.750000000000000, 0.526001750000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 43 coordinates: [ 0.248460540000000, 0.250000000000000, 0.026001750000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 44 coordinates: [ 0.748460540000000, 0.250000000000000, 0.026001750000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 45 coordinates: [ 0.251539460000000, 0.750000000000000, 0.973998250000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 46 coordinates: [ 0.751539460000000, 0.750000000000000, 0.973998250000000 ] mass: 63.546000 reduced_to: 45 - 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