# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5f327559-7694-41e0-a491-55080128e454/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 LiClO4 / Pnma (62) / materials id 30301](https://mdr.nims.go.jp/datasets/4822173b-88a1-4de8-a785-343049833f1d) ## 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:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.628480250000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.778854110000000, 0.000000000000000 ] # b - 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symbol: O # 10 coordinates: [ 0.628069720000000, 0.573847160000000, 0.827687070000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.128069720000000, 0.926152840000000, 0.672312930000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.371930280000000, 0.073847160000000, 0.172312930000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.128069720000000, 0.573847160000000, 0.672312930000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.371930280000000, 0.426152840000000, 0.172312930000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.871930280000000, 0.073847160000000, 0.327687070000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.628069720000000, 0.926152840000000, 0.827687070000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.870514480000000, 0.250000000000000, 0.750613300000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.629485520000000, 0.750000000000000, 0.250613300000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.129485520000000, 0.750000000000000, 0.249386700000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.370514480000000, 0.250000000000000, 0.749386700000000 ] mass: 15.999400 - symbol: Cl # 21 coordinates: [ 0.317664320000000, 0.250000000000000, 0.034948410000000 ] mass: 35.453000 - symbol: Cl # 22 coordinates: [ 0.182335680000000, 0.750000000000000, 0.534948410000000 ] mass: 35.453000 - symbol: Cl # 23 coordinates: [ 0.682335680000000, 0.750000000000000, 0.965051590000000 ] mass: 35.453000 - symbol: Cl # 24 coordinates: [ 0.817664320000000, 0.250000000000000, 0.465051590000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.115895264406498, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.147517557358968, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.207312584903833 ] # c*unit_cell: lattice: - [ 8.628480250000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.778854110000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.823633840000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.647935060000000, 0.250000000000000, 0.456219500000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.852064940000000, 0.750000000000000, 0.956219500000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.352064940000000, 0.750000000000000, 0.543780500000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.147935060000000, 0.250000000000000, 0.043780500000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.871930280000000, 0.426152840000000, 0.327687070000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.628069720000000, 0.573847160000000, 0.827687070000000 ] mass: 15.999400 reduced_to: 10 - 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symbol: O # 20 coordinates: [ 0.370514480000000, 0.250000000000000, 0.749386700000000 ] mass: 15.999400 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.317664320000000, 0.250000000000000, 0.034948410000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.182335680000000, 0.750000000000000, 0.534948410000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.682335680000000, 0.750000000000000, 0.965051590000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.817664320000000, 0.250000000000000, 0.465051590000000 ] mass: 35.453000 reduced_to: 24supercell: lattice: - [ 8.628480250000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.557708220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.647267680000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.647935060000000, 0.125000000000000, 0.228109750000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.647935060000000, 0.625000000000000, 0.228109750000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.647935060000000, 0.125000000000000, 0.728109750000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.647935060000000, 0.625000000000000, 0.728109750000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.852064940000000, 0.375000000000000, 0.478109750000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.852064940000000, 0.875000000000000, 0.478109750000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.852064940000000, 0.375000000000000, 0.978109750000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.852064940000000, 0.875000000000000, 0.978109750000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.352064940000000, 0.375000000000000, 0.271890250000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.352064940000000, 0.875000000000000, 0.271890250000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.352064940000000, 0.375000000000000, 0.771890250000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.352064940000000, 0.875000000000000, 0.771890250000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.147935060000000, 0.125000000000000, 0.021890250000000 ] mass: 15.999400 reduced_to: 29 - 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symbol: O # 48 coordinates: [ 0.371930280000000, 0.536923580000000, 0.586156465000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.128069720000000, 0.286923580000000, 0.336156465000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.128069720000000, 0.786923580000000, 0.336156465000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.128069720000000, 0.286923580000000, 0.836156465000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.128069720000000, 0.786923580000000, 0.836156465000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.371930280000000, 0.213076420000000, 0.086156465000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.371930280000000, 0.713076420000000, 0.086156465000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.371930280000000, 0.213076420000000, 0.586156465000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.371930280000000, 0.713076420000000, 0.586156465000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.871930280000000, 0.036923580000000, 0.163843535000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.871930280000000, 0.536923580000000, 0.163843535000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.871930280000000, 0.036923580000000, 0.663843535000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.871930280000000, 0.536923580000000, 0.663843535000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.628069720000000, 0.463076420000000, 0.413843535000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.628069720000000, 0.963076420000000, 0.413843535000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.628069720000000, 0.463076420000000, 0.913843535000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.628069720000000, 0.963076420000000, 0.913843535000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.870514480000000, 0.125000000000000, 0.375306650000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.870514480000000, 0.625000000000000, 0.375306650000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.870514480000000, 0.125000000000000, 0.875306650000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.870514480000000, 0.625000000000000, 0.875306650000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.629485520000000, 0.375000000000000, 0.125306650000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.629485520000000, 0.875000000000000, 0.125306650000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.629485520000000, 0.375000000000000, 0.625306650000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.629485520000000, 0.875000000000000, 0.625306650000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.129485520000000, 0.375000000000000, 0.124693350000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.129485520000000, 0.875000000000000, 0.124693350000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.129485520000000, 0.375000000000000, 0.624693350000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.129485520000000, 0.875000000000000, 0.624693350000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.370514480000000, 0.125000000000000, 0.374693350000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.370514480000000, 0.625000000000000, 0.374693350000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.370514480000000, 0.125000000000000, 0.874693350000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.370514480000000, 0.625000000000000, 0.874693350000000 ] mass: 15.999400 reduced_to: 77 - symbol: Cl # 81 coordinates: [ 0.317664320000000, 0.125000000000000, 0.017474205000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 82 coordinates: [ 0.317664320000000, 0.625000000000000, 0.017474205000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 83 coordinates: [ 0.317664320000000, 0.125000000000000, 0.517474205000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 84 coordinates: [ 0.317664320000000, 0.625000000000000, 0.517474205000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 85 coordinates: [ 0.182335680000000, 0.375000000000000, 0.267474205000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 86 coordinates: [ 0.182335680000000, 0.875000000000000, 0.267474205000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 87 coordinates: [ 0.182335680000000, 0.375000000000000, 0.767474205000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 88 coordinates: [ 0.182335680000000, 0.875000000000000, 0.767474205000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 89 coordinates: [ 0.682335680000000, 0.375000000000000, 0.482525795000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 90 coordinates: [ 0.682335680000000, 0.875000000000000, 0.482525795000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 91 coordinates: [ 0.682335680000000, 0.375000000000000, 0.982525795000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 92 coordinates: [ 0.682335680000000, 0.875000000000000, 0.982525795000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 93 coordinates: [ 0.817664320000000, 0.125000000000000, 0.232525795000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 94 coordinates: [ 0.817664320000000, 0.625000000000000, 0.232525795000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 95 coordinates: [ 0.817664320000000, 0.125000000000000, 0.732525795000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 96 coordinates: [ 0.817664320000000, 0.625000000000000, 0.732525795000000 ] mass: 35.453000 reduced_to: 93born_effective_charge:- # 1 (Li) - [ 1.345905090000000, 0.176046150000000, 0.055344000000000 ] - [ -0.121600540000000, 1.180787270000000, -0.202894360000000 ] - [ 0.042197290000000, 0.124680490000000, 1.298372770000000 ]- # 2 (Li) - [ 1.345905090000000, 0.176046150000000, -0.055344000000000 ] - [ -0.121600540000000, 1.180787270000000, 0.202894360000000 ] - [ -0.042197290000000, -0.124680490000000, 1.298372770000000 ]- # 3 (Li) - [ 1.345905090000000, -0.176046150000000, 0.055344000000000 ] - [ 0.121600540000000, 1.180787270000000, 0.202894360000000 ] - [ 0.042197290000000, -0.124680490000000, 1.298372770000000 ]- # 4 (Li) - [ 1.345905090000000, -0.176046150000000, -0.055344000000000 ] - [ 0.121600540000000, 1.180787270000000, -0.202894360000000 ] - [ -0.042197290000000, 0.124680490000000, 1.298372770000000 ]- # 5 (O) - [ -2.071220450000000, 0.000000000000000, -0.037967800000000 ] - [ 0.000000000000000, -0.898239220000000, 0.000000000000000 ] - [ 0.067214840000000, 0.000000000000000, -0.705265430000000 ]- # 6 (O) - [ -2.071220450000000, 0.000000000000000, 0.037967800000000 ] - [ 0.000000000000000, -0.898239220000000, 0.000000000000000 ] - [ -0.067214840000000, 0.000000000000000, -0.705265430000000 ]- # 7 (O) - [ -2.071220450000000, 0.000000000000000, -0.037967800000000 ] - [ 0.000000000000000, -0.898239220000000, 0.000000000000000 ] - [ 0.067214840000000, 0.000000000000000, -0.705265430000000 ]- # 8 (O) - [ -2.071220450000000, 0.000000000000000, 0.037967800000000 ] - [ 0.000000000000000, -0.898239220000000, 0.000000000000000 ] - [ -0.067214840000000, 0.000000000000000, -0.705265430000000 ]- # 9 (O) - 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