# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4861529d-ac7d-4977-a01b-63f9155f568b/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 CsCaCO3F / P-62m (189) / materials id 862701](https://mdr.nims.go.jp/datasets/7a862929-8680-44ac-81b3-45fd037c49f3) ## 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: "P-62m" number: 189 Hall_symbol: "P -6 -2"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 9.246441960000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.623220970000000, 8.007653639999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.507714170000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.279767440000000, 0.279767440000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.720232560000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.720232560000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Ca # 4 coordinates: [ 0.000000000000000, 0.386304020000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 5 coordinates: [ 0.386304020000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.613695980000000, 0.613695980000000, 0.500000000000000 ] mass: 40.078000 - symbol: C # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 12.010700 - symbol: C # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 12.010700 - symbol: C # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 12.010700 - symbol: O # 10 coordinates: [ 0.688502820000000, 0.205332110000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.516829290000000, 0.311497180000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.794667890000000, 0.483170710000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.205332110000000, 0.688502820000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.311497180000000, 0.516829290000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.483170710000000, 0.794667890000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.139939820000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.139939820000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.860060180000000, 0.860060180000000, 0.500000000000000 ] mass: 15.999400 - symbol: F # 19 coordinates: [ 0.000000000000000, 0.384096570000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.384096570000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 21 coordinates: [ 0.615903430000000, 0.615903430000000, 0.000000000000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.108149708214899, 0.062440262953044, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.124880526176205, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.221841927479621 ] # c*unit_cell: lattice: - [ 9.246441960000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.623220970000000, 8.007653639999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.507714170000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.279767440000000, 0.279767440000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.720232560000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.720232560000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.000000000000000, 0.386304020000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.386304020000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.613695980000000, 0.613695980000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 6 - symbol: C # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 7 - symbol: C # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 8 - symbol: C # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.688502820000000, 0.205332110000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.516829290000000, 0.311497180000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.794667890000000, 0.483170710000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.205332110000000, 0.688502820000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.311497180000000, 0.516829290000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.483170710000000, 0.794667890000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.139939820000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.139939820000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.860060180000000, 0.860060180000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.000000000000000, 0.384096570000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.384096570000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.615903430000000, 0.615903430000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 21supercell: lattice: - [ 9.246441960000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.623220970000000, 8.007653639999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.523142510000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.279767440000000, 0.279767440000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.279767440000000, 0.279767440000000, 0.333333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.279767440000000, 0.279767440000000, 0.666666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.000000000000000, 0.720232560000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.000000000000000, 0.720232560000000, 0.333333333333333 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 6 coordinates: [ 0.000000000000000, 0.720232560000000, 0.666666666666667 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 7 coordinates: [ 0.720232560000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.720232560000000, 0.000000000000000, 0.333333333333333 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.720232560000000, 0.000000000000000, 0.666666666666667 ] mass: 132.905452 reduced_to: 7 - symbol: Ca # 10 coordinates: [ 0.000000000000000, 0.386304020000000, 0.166666666666667 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 11 coordinates: [ 0.000000000000000, 0.386304020000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 12 coordinates: [ 0.000000000000000, 0.386304020000000, 0.833333333333333 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 13 coordinates: [ 0.386304020000000, 0.000000000000000, 0.166666666666667 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.386304020000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 15 coordinates: [ 0.386304020000000, 0.000000000000000, 0.833333333333333 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 16 coordinates: [ 0.613695980000000, 0.613695980000000, 0.166666666666667 ] mass: 40.078000 reduced_to: 16 - symbol: Ca # 17 coordinates: [ 0.613695980000000, 0.613695980000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 16 - symbol: Ca # 18 coordinates: [ 0.613695980000000, 0.613695980000000, 0.833333333333333 ] mass: 40.078000 reduced_to: 16 - symbol: C # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.166666666666667 ] mass: 12.010700 reduced_to: 19 - symbol: C # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 19 - symbol: C # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833333333333333 ] mass: 12.010700 reduced_to: 19 - symbol: C # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.166666666666667 ] mass: 12.010700 reduced_to: 22 - symbol: C # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 22 - symbol: C # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333333333333 ] mass: 12.010700 reduced_to: 22 - symbol: C # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666666666667 ] mass: 12.010700 reduced_to: 25 - symbol: C # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.833333333333333 ] mass: 12.010700 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.688502820000000, 0.205332110000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.688502820000000, 0.205332110000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 30 coordinates: [ 0.688502820000000, 0.205332110000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 28 - symbol: O # 31 coordinates: [ 0.516829290000000, 0.311497180000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.516829290000000, 0.311497180000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.516829290000000, 0.311497180000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 31 - symbol: O # 34 coordinates: [ 0.794667890000000, 0.483170710000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.794667890000000, 0.483170710000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 36 coordinates: [ 0.794667890000000, 0.483170710000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 34 - symbol: O # 37 coordinates: [ 0.205332110000000, 0.688502820000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.205332110000000, 0.688502820000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.205332110000000, 0.688502820000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.311497180000000, 0.516829290000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.311497180000000, 0.516829290000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 42 coordinates: [ 0.311497180000000, 0.516829290000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 40 - symbol: O # 43 coordinates: [ 0.483170710000000, 0.794667890000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.483170710000000, 0.794667890000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.483170710000000, 0.794667890000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 43 - symbol: O # 46 coordinates: [ 0.000000000000000, 0.139939820000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.000000000000000, 0.139939820000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 48 coordinates: [ 0.000000000000000, 0.139939820000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 46 - symbol: O # 49 coordinates: [ 0.139939820000000, 0.000000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.139939820000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.139939820000000, 0.000000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.860060180000000, 0.860060180000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.860060180000000, 0.860060180000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 54 coordinates: [ 0.860060180000000, 0.860060180000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 52 - symbol: F # 55 coordinates: [ 0.000000000000000, 0.384096570000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 56 coordinates: [ 0.000000000000000, 0.384096570000000, 0.333333333333333 ] mass: 18.998403 reduced_to: 55 - symbol: F # 57 coordinates: [ 0.000000000000000, 0.384096570000000, 0.666666666666667 ] mass: 18.998403 reduced_to: 55 - symbol: F # 58 coordinates: [ 0.384096570000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 58 - symbol: F # 59 coordinates: [ 0.384096570000000, 0.000000000000000, 0.333333333333333 ] mass: 18.998403 reduced_to: 58 - symbol: F # 60 coordinates: [ 0.384096570000000, 0.000000000000000, 0.666666666666667 ] mass: 18.998403 reduced_to: 58 - symbol: F # 61 coordinates: [ 0.615903430000000, 0.615903430000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.615903430000000, 0.615903430000000, 0.333333333333333 ] mass: 18.998403 reduced_to: 61 - symbol: F # 63 coordinates: [ 0.615903430000000, 0.615903430000000, 0.666666666666667 ] mass: 18.998403 reduced_to: 61born_effective_charge:- # 1 (Cs) - [ 1.316085130000000, 0.004179340000000, 0.000000000000000 ] - [ 0.004179340000000, 1.320911010000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.505474760000000 ]- # 2 (Cs) - [ 1.316085125388947, -0.004179337346181, 0.000000000000000 ] - [ -0.004179337329434, 1.320911014611053, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.505474760000000 ]- # 3 (Cs) - [ 1.323323954611052, -0.000000002657339, 0.000000000000000 ] - [ -0.000000002667046, 1.313672185388948, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.505474760000000 ]- # 4 (Ca) - [ 2.527807390000000, 0.008874720000000, 0.000000000000000 ] - [ 0.008874720000000, 2.517559750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.409860200000000 ]- # 5 (Ca) - [ 2.512435927028526, -0.000000001743667, 0.000000000000000 ] - [ -0.000000001687495, 2.532931212971474, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.409860200000000 ]- # 6 (Ca) - [ 2.527807392971474, -0.008874718302199, 0.000000000000000 ] - [ -0.008874718266638, 2.517559747028526, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.409860200000000 ]- # 7 (C) - [ 3.206827160000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.206827160000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.136800200000000 ]- # 8 (C) - [ 3.091826040000000, 0.041233920000000, 0.000000000000000 ] - [ -0.041233920000000, 3.091826040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.086377020000000 ]- # 9 (C) - [ 3.091826040010026, -0.041233920017365, 0.000000000000000 ] - [ 0.041233919982636, 3.091826039989975, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.086377020000000 ]- # 10 (O) - [ -1.812568390000000, 0.449749720000000, 0.000000000000000 ] - [ 0.503920970000000, -2.087093520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.708237220000000 ]- # 11 (O) - [ -2.431413759766551, -0.146630430603032, 0.000000000000000 ] - [ -0.092459177862556, -1.468248150233448, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.708237220000000 ]- # 12 (O) - [ -1.605510715334922, -0.384376166425611, 0.000000000000000 ] - [ -0.330204915271599, -2.294151194665078, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.708237220000000 ]- # 13 (O) - [ -2.431413759400326, 0.146630430603032, 0.000000000000000 ] - [ 0.092459180268168, -1.468248150599674, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.708237220000000 ]- # 14 (O) - [ -1.605510714374900, 0.384376166425611, 0.000000000000000 ] - [ 0.330204913551643, -2.294151195625100, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.708237220000000 ]- # 15 (O) - [ -1.812568391123300, -0.449749720000000, 0.000000000000000 ] - [ -0.503920970685657, -2.087093518876700, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.708237220000000 ]- # 16 (O) - [ -1.600200680000000, 0.698864170000000, 0.000000000000000 ] - [ 0.698864170000000, -2.407179510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.897403330000000 ]- # 17 (O) - [ -2.810668927514727, -0.000000003663600, 0.000000000000000 ] - [ 0.000000000759845, -1.196711262485273, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.897403330000000 ]- # 18 (O) - [ -1.600200677485273, -0.698864169948289, 0.000000000000000 ] - [ -0.698864167147955, -2.407179512514727, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.897403330000000 ]- # 19 (F) - [ -1.019827650000000, 0.083418560000000, 0.000000000000000 ] - [ 0.083418560000000, -1.116151100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.704641940000000 ]- # 20 (F) - [ -1.164312829607116, -0.000000002923918, 0.000000000000000 ] - 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