# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/560797e4-85c5-4f61-bbc6-6861b2f21e6d/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 KBe3ZnF9 / P-6c2 (188) / materials id 18509](https://mdr.nims.go.jp/datasets/ca2a67e5-ad9e-44b5-85b8-369654dac6fb) ## 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-6c2" number: 188 Hall_symbol: "P -6c 2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.601146900000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.300573440000000, 5.716760910000000, 0.000000000000000 ] # b - 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symbol: F # 10 coordinates: [ 0.076726190000000, 0.415264620000000, 0.381998020000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.808105140000000, 0.051122140000000, 0.250000000000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.243017010000000, 0.191894860000000, 0.250000000000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.948877860000000, 0.756982990000000, 0.250000000000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.243017010000000, 0.051122140000000, 0.750000000000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.808105140000000, 0.756982990000000, 0.750000000000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.948877860000000, 0.191894860000000, 0.750000000000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.076726190000000, 0.415264620000000, 0.118001980000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.338538440000000, 0.923273810000000, 0.381998020000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.584735380000000, 0.661461560000000, 0.381998020000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.584735380000000, 0.661461560000000, 0.118001980000000 ] mass: 18.998403 - symbol: F # 21 coordinates: [ 0.338538440000000, 0.923273810000000, 0.118001980000000 ] mass: 18.998403 - symbol: F # 22 coordinates: [ 0.338538440000000, 0.415264620000000, 0.881998020000000 ] mass: 18.998403 - symbol: F # 23 coordinates: [ 0.076726190000000, 0.661461560000000, 0.881998020000000 ] mass: 18.998403 - symbol: F # 24 coordinates: [ 0.584735380000000, 0.923273810000000, 0.881998020000000 ] mass: 18.998403 - symbol: K # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000000000000000 ] mass: 39.098300 - symbol: K # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 39.098300 - symbol: Zn # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000000000000000 ] mass: 65.380000 - symbol: Zn # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 65.380000 reciprocal_lattice: # without 2pi - [ 0.151488826888552, 0.087462114710883, 0.000000000000000 ] # a* - 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symbol: K # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 26 - symbol: Zn # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 27 - symbol: Zn # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 28supercell: lattice: - [ 13.202293800000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.601146880000000, 11.433521819999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.678677100000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.030007140000000, 0.138943120000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.530007140000000, 0.138943120000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 3 coordinates: [ 0.030007140000000, 0.638943120000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 1 - 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symbol: F # 67 coordinates: [ 0.038363095000000, 0.707632310000000, 0.118001980000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 68 coordinates: [ 0.538363095000000, 0.707632310000000, 0.118001980000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 69 coordinates: [ 0.169269220000000, 0.461636905000000, 0.381998020000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 70 coordinates: [ 0.669269220000000, 0.461636905000000, 0.381998020000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 71 coordinates: [ 0.169269220000000, 0.961636905000000, 0.381998020000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 72 coordinates: [ 0.669269220000000, 0.961636905000000, 0.381998020000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 73 coordinates: [ 0.292367690000000, 0.330730780000000, 0.381998020000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 74 coordinates: [ 0.792367690000000, 0.330730780000000, 0.381998020000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 75 coordinates: [ 0.292367690000000, 0.830730780000000, 0.381998020000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 76 coordinates: [ 0.792367690000000, 0.830730780000000, 0.381998020000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 77 coordinates: [ 0.292367690000000, 0.330730780000000, 0.118001980000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 78 coordinates: [ 0.792367690000000, 0.330730780000000, 0.118001980000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 79 coordinates: [ 0.292367690000000, 0.830730780000000, 0.118001980000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 80 coordinates: [ 0.792367690000000, 0.830730780000000, 0.118001980000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 81 coordinates: [ 0.169269220000000, 0.461636905000000, 0.118001980000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 82 coordinates: [ 0.669269220000000, 0.461636905000000, 0.118001980000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 83 coordinates: [ 0.169269220000000, 0.961636905000000, 0.118001980000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 84 coordinates: [ 0.669269220000000, 0.961636905000000, 0.118001980000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 85 coordinates: [ 0.169269220000000, 0.207632310000000, 0.881998020000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 86 coordinates: [ 0.669269220000000, 0.207632310000000, 0.881998020000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 87 coordinates: [ 0.169269220000000, 0.707632310000000, 0.881998020000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 88 coordinates: [ 0.669269220000000, 0.707632310000000, 0.881998020000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 89 coordinates: [ 0.038363095000000, 0.330730780000000, 0.881998020000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 90 coordinates: [ 0.538363095000000, 0.330730780000000, 0.881998020000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 91 coordinates: [ 0.038363095000000, 0.830730780000000, 0.881998020000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 92 coordinates: [ 0.538363095000000, 0.830730780000000, 0.881998020000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 93 coordinates: [ 0.292367690000000, 0.461636905000000, 0.881998020000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 94 coordinates: [ 0.792367690000000, 0.461636905000000, 0.881998020000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 95 coordinates: [ 0.292367690000000, 0.961636905000000, 0.881998020000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 96 coordinates: [ 0.792367690000000, 0.961636905000000, 0.881998020000000 ] mass: 18.998403 reduced_to: 93 - symbol: K # 97 coordinates: [ 0.333333335000000, 0.166666665000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 98 coordinates: [ 0.833333335000000, 0.166666665000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 99 coordinates: [ 0.333333335000000, 0.666666665000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 100 coordinates: [ 0.833333335000000, 0.666666665000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 101 coordinates: [ 0.333333335000000, 0.166666665000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 101 - symbol: K # 102 coordinates: [ 0.833333335000000, 0.166666665000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 101 - symbol: K # 103 coordinates: [ 0.333333335000000, 0.666666665000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 101 - symbol: K # 104 coordinates: [ 0.833333335000000, 0.666666665000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 101 - symbol: Zn # 105 coordinates: [ 0.166666665000000, 0.333333335000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 106 coordinates: [ 0.666666665000000, 0.333333335000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 107 coordinates: [ 0.166666665000000, 0.833333335000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 108 coordinates: [ 0.666666665000000, 0.833333335000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 109 coordinates: [ 0.166666665000000, 0.333333335000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 110 coordinates: [ 0.666666665000000, 0.333333335000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 111 coordinates: [ 0.166666665000000, 0.833333335000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 112 coordinates: [ 0.666666665000000, 0.833333335000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 109born_effective_charge:- # 1 (Be) - [ 1.662639680000000, 0.000657500000000, 0.000000000000000 ] - [ -0.132165950000000, 1.962403840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.824574830000000 ]- # 2 (Be) - [ 1.944407629542062, 0.030512850953945, 0.000000000000000 ] - [ 0.163336301011593, 1.680635890457937, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.824574830000000 ]- # 3 (Be) - [ 1.830517970111727, -0.229090526774269, 0.000000000000000 ] - [ -0.096267076273941, 1.794525549888273, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.824574830000000 ]- # 4 (Be) - [ 1.662639679997700, -0.000657500000000, 0.000000000000000 ] - [ 0.132165951048720, 1.962403840002300, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.824574830000000 ]- # 5 (Be) - [ 1.830517970913197, 0.229090526774270, 0.000000000000000 ] - 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