# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/529b68de-ce19-4f4b-9094-12f14c4565a9/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 LiH6BrO7 / P6_3mc (186) / materials id 23985](https://mdr.nims.go.jp/datasets/8a77cdde-b7c3-45e7-a8d8-925c2cf68b70) ## 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: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.683209250000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.841604640000000, 6.653854410000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.524903170000000 ] # c points: - symbol: H # 1 coordinates: [ 0.330073320000000, 0.267412840000000, 0.052667360000000 ] mass: 1.007940 - symbol: H # 2 coordinates: [ 0.062660460000000, 0.732587160000000, 0.552667360000000 ] mass: 1.007940 - symbol: H # 3 coordinates: [ 0.937339540000000, 0.669926680000000, 0.052667360000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.732587160000000, 0.062660460000000, 0.052667360000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.267412840000000, 0.937339540000000, 0.552667360000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.669926680000000, 0.732587160000000, 0.552667360000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.062660460000000, 0.330073320000000, 0.552667360000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.937339540000000, 0.267412840000000, 0.052667360000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.267412840000000, 0.330073320000000, 0.552667360000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.669926680000000, 0.937339540000000, 0.552667360000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.330073320000000, 0.062660460000000, 0.052667360000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.732587160000000, 0.669926680000000, 0.052667360000000 ] mass: 1.007940 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.297679530000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.797679530000000 ] mass: 6.941000 - symbol: O # 15 coordinates: [ 0.240863100000000, 0.120431560000000, 0.047884150000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.898907460000000, 0.449453740000000, 0.596924880000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.120431560000000, 0.240863100000000, 0.547884150000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.879568440000000, 0.120431560000000, 0.047884150000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.120431560000000, 0.879568440000000, 0.547884150000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.550546260000000, 0.449453740000000, 0.596924880000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.449453740000000, 0.898907460000000, 0.096924880000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.101092540000000, 0.550546260000000, 0.096924880000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.759136900000000, 0.879568440000000, 0.547884150000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.550546260000000, 0.101092540000000, 0.596924880000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.449453740000000, 0.550546260000000, 0.096924880000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.198572500000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.698572500000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.879568440000000, 0.759136900000000, 0.047884150000000 ] mass: 15.999400 - symbol: Br # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.994016700000000 ] mass: 79.904000 - symbol: Br # 30 coordinates: [ 0.666666670000000, 0.333333330000000, 0.494016700000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.130153945761662, 0.075144415724045, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.150288830861269, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.180998647257740 ] # c*unit_cell: lattice: - [ 7.683209250000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.841604640000000, 6.653854410000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.524903170000000 ] # c points: - symbol: H # 1 coordinates: [ 0.330073320000000, 0.267412840000000, 0.052667360000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.062660460000000, 0.732587160000000, 0.552667360000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.937339540000000, 0.669926680000000, 0.052667360000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.732587160000000, 0.062660460000000, 0.052667360000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.267412840000000, 0.937339540000000, 0.552667360000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.669926680000000, 0.732587160000000, 0.552667360000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.062660460000000, 0.330073320000000, 0.552667360000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.937339540000000, 0.267412840000000, 0.052667360000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.267412840000000, 0.330073320000000, 0.552667360000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.669926680000000, 0.937339540000000, 0.552667360000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.330073320000000, 0.062660460000000, 0.052667360000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.732587160000000, 0.669926680000000, 0.052667360000000 ] mass: 1.007940 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.297679530000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.797679530000000 ] mass: 6.941000 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.240863100000000, 0.120431560000000, 0.047884150000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.898907460000000, 0.449453740000000, 0.596924880000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.120431560000000, 0.240863100000000, 0.547884150000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.879568440000000, 0.120431560000000, 0.047884150000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.120431560000000, 0.879568440000000, 0.547884150000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.550546260000000, 0.449453740000000, 0.596924880000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.449453740000000, 0.898907460000000, 0.096924880000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.101092540000000, 0.550546260000000, 0.096924880000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.759136900000000, 0.879568440000000, 0.547884150000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.550546260000000, 0.101092540000000, 0.596924880000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.449453740000000, 0.550546260000000, 0.096924880000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.198572500000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.698572500000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.879568440000000, 0.759136900000000, 0.047884150000000 ] mass: 15.999400 reduced_to: 28 - symbol: Br # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.994016700000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 30 coordinates: [ 0.666666670000000, 0.333333330000000, 0.494016700000000 ] mass: 79.904000 reduced_to: 30supercell: lattice: - [ 7.683209250000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.841604640000000, 6.653854410000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.049806340000000 ] # c points: - symbol: H # 1 coordinates: [ 0.330073320000000, 0.267412840000000, 0.026333680000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.330073320000000, 0.267412840000000, 0.526333680000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 3 coordinates: [ 0.062660460000000, 0.732587160000000, 0.276333680000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.062660460000000, 0.732587160000000, 0.776333680000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 5 coordinates: [ 0.937339540000000, 0.669926680000000, 0.026333680000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.937339540000000, 0.669926680000000, 0.526333680000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 7 coordinates: [ 0.732587160000000, 0.062660460000000, 0.026333680000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.732587160000000, 0.062660460000000, 0.526333680000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 9 coordinates: [ 0.267412840000000, 0.937339540000000, 0.276333680000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.267412840000000, 0.937339540000000, 0.776333680000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 11 coordinates: [ 0.669926680000000, 0.732587160000000, 0.276333680000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.669926680000000, 0.732587160000000, 0.776333680000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 13 coordinates: [ 0.062660460000000, 0.330073320000000, 0.276333680000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.062660460000000, 0.330073320000000, 0.776333680000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 15 coordinates: [ 0.937339540000000, 0.267412840000000, 0.026333680000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.937339540000000, 0.267412840000000, 0.526333680000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 17 coordinates: [ 0.267412840000000, 0.330073320000000, 0.276333680000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.267412840000000, 0.330073320000000, 0.776333680000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 19 coordinates: [ 0.669926680000000, 0.937339540000000, 0.276333680000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.669926680000000, 0.937339540000000, 0.776333680000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 21 coordinates: [ 0.330073320000000, 0.062660460000000, 0.026333680000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.330073320000000, 0.062660460000000, 0.526333680000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 23 coordinates: [ 0.732587160000000, 0.669926680000000, 0.026333680000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 24 coordinates: [ 0.732587160000000, 0.669926680000000, 0.526333680000000 ] mass: 1.007940 reduced_to: 23 - symbol: Li # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.148839765000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.648839765000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.398839765000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.898839765000000 ] mass: 6.941000 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.240863100000000, 0.120431560000000, 0.023942075000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.240863100000000, 0.120431560000000, 0.523942075000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.898907460000000, 0.449453740000000, 0.298462440000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.898907460000000, 0.449453740000000, 0.798462440000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.120431560000000, 0.240863100000000, 0.273942075000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.120431560000000, 0.240863100000000, 0.773942075000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.879568440000000, 0.120431560000000, 0.023942075000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.879568440000000, 0.120431560000000, 0.523942075000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.120431560000000, 0.879568440000000, 0.273942075000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.120431560000000, 0.879568440000000, 0.773942075000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.550546260000000, 0.449453740000000, 0.298462440000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.550546260000000, 0.449453740000000, 0.798462440000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.449453740000000, 0.898907460000000, 0.048462440000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.449453740000000, 0.898907460000000, 0.548462440000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.101092540000000, 0.550546260000000, 0.048462440000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.101092540000000, 0.550546260000000, 0.548462440000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.759136900000000, 0.879568440000000, 0.273942075000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.759136900000000, 0.879568440000000, 0.773942075000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.550546260000000, 0.101092540000000, 0.298462440000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.550546260000000, 0.101092540000000, 0.798462440000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.449453740000000, 0.550546260000000, 0.048462440000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.449453740000000, 0.550546260000000, 0.548462440000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.666666670000000, 0.333333330000000, 0.099286250000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.666666670000000, 0.333333330000000, 0.599286250000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 53 coordinates: [ 0.333333330000000, 0.666666670000000, 0.349286250000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.333333330000000, 0.666666670000000, 0.849286250000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.879568440000000, 0.759136900000000, 0.023942075000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.879568440000000, 0.759136900000000, 0.523942075000000 ] mass: 15.999400 reduced_to: 55 - symbol: Br # 57 coordinates: [ 0.333333330000000, 0.666666670000000, 0.497008350000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.333333330000000, 0.666666670000000, 0.997008350000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 59 coordinates: [ 0.666666670000000, 0.333333330000000, 0.247008350000000 ] mass: 79.904000 reduced_to: 59 - symbol: Br # 60 coordinates: [ 0.666666670000000, 0.333333330000000, 0.747008350000000 ] mass: 79.904000 reduced_to: 59born_effective_charge:- # 1 (H) - [ 0.369801820000000, -0.271485000000000, -0.017451850000000 ] - [ -0.091913640000000, 0.901450650000000, 0.049161600000000 ] - [ 0.080861600000000, -0.041420770000000, 0.417950140000000 ]- # 2 (H) - [ 0.369801818775965, 0.271485000000000, -0.017451850000000 ] - [ 0.091913637602974, 0.901450651224035, -0.049161600078685 ] - [ 0.080861599813248, 0.041420770000000, 0.417950140000000 ]- # 3 (H) - [ 0.925894669576377, -0.229146717999695, 0.051301119632950 ] - [ -0.049575355707634, 0.345357800423623, -0.009467054499392 ] - [ -0.076302238815291, -0.049317814887742, 0.417950140000000 ]- # 4 (H) - [ 0.611182216030843, 0.231274676902623, -0.033849269632950 ] - [ 0.410846035435755, 0.660070253969157, -0.039694545500608 ] - [ -0.004559361184709, 0.090738584887742, 0.417950140000000 ]- # 5 (H) - [ 0.611182216030843, 0.231274676902623, 0.033849269632950 ] - [ 0.410846035435755, 0.660070253969157, 0.039694545500608 ] - [ 0.004559361184709, -0.090738584887742, 0.417950140000000 ]- # 6 (H) - [ 0.369801820000000, -0.271485000000000, 0.017451850000000 ] - [ -0.091913640000000, 0.901450650000000, -0.049161600000000 ] - [ -0.080861600000000, 0.041420770000000, 0.417950140000000 ]- # 7 (H) - [ 0.925894669576377, -0.229146717999695, -0.051301119632950 ] - [ -0.049575355707634, 0.345357800423623, 0.009467054499392 ] - [ 0.076302238815291, 0.049317814887742, 0.417950140000000 ]- # 8 (H) - [ 0.369801818775965, 0.271485000000000, 0.017451850000000 ] - [ 0.091913637602974, 0.901450651224035, 0.049161600078685 ] - [ -0.080861599813248, -0.041420770000000, 0.417950140000000 ]- # 9 (H) - [ 0.925894668543231, 0.229146717999695, 0.051301119632950 ] - [ 0.049575358325080, 0.345357801456769, 0.009467054730692 ] - [ -0.076302239037648, 0.049317814887741, 0.417950140000000 ]- # 10 (H) - [ 0.611182217073583, -0.231274676902623, -0.033849269632950 ] - [ -0.410846035656174, 0.660070252926417, 0.039694545347993 ] - [ -0.004559360775599, -0.090738584887742, 0.417950140000000 ]- # 11 (H) - [ 0.611182217073583, -0.231274676902623, 0.033849269632950 ] - [ -0.410846035656174, 0.660070252926417, -0.039694545347993 ] - [ 0.004559360775599, 0.090738584887742, 0.417950140000000 ]- # 12 (H) - [ 0.925894668543231, 0.229146717999695, -0.051301119632950 ] - [ 0.049575358325080, 0.345357801456769, -0.009467054730692 ] - [ 0.076302239037648, -0.049317814887741, 0.417950140000000 ]- # 13 (Li) - [ 1.056310440000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.056310440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.113429170000000 ]- # 14 (Li) - [ 1.056310440000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.056310440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.113429170000000 ]- # 15 (O) - [ -0.921969310000000, 0.200654780000000, -0.009906040000000 ] - [ 0.200654780000000, -1.153665490000000, -0.005719260000000 ] - [ -0.051951110000000, -0.029993990000000, -0.944972660000000 ]- # 16 (O) - [ -1.579254570000000, -0.396250470000000, -0.220172970000000 ] - [ -0.396250470000000, -1.121703930000000, -0.127116920000000 ] - [ -0.187167800000000, -0.108061380000000, -0.765131380000000 ]- # 17 (O) - [ -1.269513581870778, -0.000000000806507, 0.000000004444095 ] - 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