# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fb130f23-548f-44ad-bc23-2bb90d5175b7/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 K2CO3 / C2/c (15) / materials id 554072](https://mdr.nims.go.jp/datasets/2bf0d089-7f90-405d-bd6a-45cd7d8a84e7) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: O # 9 coordinates: [ 0.202485770000000, 0.797514230000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.569543700000000, 0.777397320000000, 0.689737330000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.777397320000000, 0.569543700000000, 0.189737330000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.222602680000000, 0.430456300000000, 0.810262670000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.178329885043182, -0.099424259565467, 0.029018068216578 ] # a* - [ 0.178329885043182, 0.099424259565467, 0.029018068216578 ] # b* - [ 0.003320614893476, 0.000000000000000, 0.148127083652293 ] # c*unit_cell: lattice: - [ 5.628115180000000, 0.000000000000000, -0.126167360000000 ] # a - [ 0.000000000000000, 10.057907439999999, 0.000000000000000 ] # b - [ -1.102546720000000, 0.000000000000000, 6.775676050000000 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.665097890000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.500000000000000, 0.834902110000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.500000000000000, 0.165097890000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.000000000000000, 0.334902110000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: C # 9 coordinates: [ 0.000000000000000, 0.668270390000000, 0.750000000000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 10 coordinates: [ 0.500000000000000, 0.831729610000000, 0.250000000000000 ] mass: 12.010700 reduced_to: 10 - 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symbol: O # 20 coordinates: [ 0.000000000000000, 0.202485770000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 21 coordinates: [ 0.500000000000000, 0.297514230000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 22 coordinates: [ 0.673470510000000, 0.103926810000000, 0.689737330000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 23 coordinates: [ 0.173470510000000, 0.396073190000000, 0.189737330000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.326529490000000, 0.103926810000000, 0.810262670000000 ] mass: 15.999400 reduced_to: 18supercell: lattice: - [ 11.256230360000000, 0.000000000000000, -0.252334720000000 ] # a - [ 0.000000000000000, 10.057907439999999, 0.000000000000000 ] # b - [ -2.205093440000000, 0.000000000000000, 13.551352100000001 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.665097890000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.500000000000000, 0.665097890000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 1 - 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symbol: O # 75 coordinates: [ 0.413264745000000, 0.396073190000000, 0.655131335000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 76 coordinates: [ 0.913264745000000, 0.396073190000000, 0.655131335000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 77 coordinates: [ 0.000000000000000, 0.202485770000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 78 coordinates: [ 0.500000000000000, 0.202485770000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 79 coordinates: [ 0.000000000000000, 0.202485770000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 80 coordinates: [ 0.500000000000000, 0.202485770000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 81 coordinates: [ 0.250000000000000, 0.297514230000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 82 coordinates: [ 0.750000000000000, 0.297514230000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 83 coordinates: [ 0.250000000000000, 0.297514230000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 84 coordinates: [ 0.750000000000000, 0.297514230000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 85 coordinates: [ 0.336735255000000, 0.103926810000000, 0.344868665000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 86 coordinates: [ 0.836735255000000, 0.103926810000000, 0.344868665000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 87 coordinates: [ 0.336735255000000, 0.103926810000000, 0.844868665000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 88 coordinates: [ 0.836735255000000, 0.103926810000000, 0.844868665000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 89 coordinates: [ 0.086735255000000, 0.396073190000000, 0.094868665000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 90 coordinates: [ 0.586735255000000, 0.396073190000000, 0.094868665000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 91 coordinates: [ 0.086735255000000, 0.396073190000000, 0.594868665000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 92 coordinates: [ 0.586735255000000, 0.396073190000000, 0.594868665000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 93 coordinates: [ 0.163264745000000, 0.103926810000000, 0.405131335000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 94 coordinates: [ 0.663264745000000, 0.103926810000000, 0.405131335000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 95 coordinates: [ 0.163264745000000, 0.103926810000000, 0.905131335000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 96 coordinates: [ 0.663264745000000, 0.103926810000000, 0.905131335000000 ] mass: 15.999400 reduced_to: 69born_effective_charge:- # 1 (K) - [ 1.187272470000000, -0.000000000000000, -0.006821460000000 ] - [ 0.000000000000000, 1.170144800000000, -0.000000000000000 ] - [ 0.030990980000000, -0.000000000000000, 1.122915480000000 ]- # 2 (K) - [ 1.187272470000000, -0.000000000000000, -0.006821460000000 ] - [ 0.000000000000000, 1.170144800000000, -0.000000000000000 ] - [ 0.030990980000000, -0.000000000000000, 1.122915480000000 ]- # 3 (K) - [ 1.277093570000000, -0.037892030000000, -0.021413620000000 ] - [ -0.034988140000000, 1.266031400000000, -0.017692160000000 ] - [ -0.062804520000000, 0.006178700000000, 1.215097600000000 ]- # 4 (K) - [ 1.277093570000000, 0.037892030000000, -0.021413620000000 ] - [ 0.034988140000000, 1.266031400000000, 0.017692160000000 ] - [ -0.062804520000000, -0.006178700000000, 1.215097600000000 ]- # 5 (C) - [ 2.572618450000000, 0.000000000000000, -1.031785510000000 ] - [ -0.000000000000000, 2.955035770000000, -0.000000000000000 ] - [ -0.992306470000000, 0.000000000000000, 0.458031260000000 ]- # 6 (C) - [ 2.572618450000000, 0.000000000000000, -1.031785510000000 ] - [ -0.000000000000000, 2.955035770000000, -0.000000000000000 ] - [ -0.992306470000000, 0.000000000000000, 0.458031260000000 ]- # 7 (O) - [ -1.962455110000000, 0.545713210000000, 0.473060030000000 ] - [ 0.551203020000000, -1.450609150000000, -0.218188790000000 ] - [ 0.453613250000000, -0.203677850000000, -0.991588150000000 ]- # 8 (O) - [ -1.112074260000000, -0.000000000000000, 0.113900540000000 ] - [ 0.000000000000000, -2.489993660000000, -0.000000000000000 ] - [ 0.116893510000000, -0.000000000000000, -0.812868050000000 ]- # 9 (O) - [ -1.112074260000000, -0.000000000000000, 0.113900540000000 ] - [ 0.000000000000000, -2.489993660000000, -0.000000000000000 ] - [ 0.116893510000000, -0.000000000000000, -0.812868050000000 ]- # 10 (O) - [ -1.962455110000000, 0.545713210000000, 0.473060030000000 ] - [ 0.551203020000000, -1.450609150000000, -0.218188790000000 ] - [ 0.453613250000000, -0.203677850000000, -0.991588150000000 ]- # 11 (O) - [ -1.962455110000000, -0.545713210000000, 0.473060030000000 ] - [ -0.551203020000000, -1.450609150000000, 0.218188790000000 ] - [ 0.453613250000000, 0.203677850000000, -0.991588150000000 ]- # 12 (O) - [ -1.962455110000000, -0.545713210000000, 0.473060030000000 ] - [ -0.551203020000000, -1.450609150000000, 0.218188790000000 ] - [ 0.453613250000000, 0.203677850000000, -0.991588150000000 ]dielectric_constant: - [ 2.471736710000000, 0.000000000000000, -0.140777430000000 ] - [ 0.000000000000000, 2.517695750000000, 0.000000000000000 ] - [ -0.140777900000000, 0.000000000000000, 2.153354540000000 ]displacements:- atom: 1 displacement: [ 0.0099974882614383, 0.0000000000000000, -0.0002241170729872 ] forces: - 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