# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ec6a3bb5-1bbb-47f2-ae22-691f3ef332cb/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 LiBF4 / P3_121 (152) / materials id 12403](https://mdr.nims.go.jp/datasets/939e79ed-6179-48e1-a33c-afb8b0937fdb) ## 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: "P3_121" number: 152 Hall_symbol: "P 31 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.848938000000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.424468990000000, 4.199303490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.971005849999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.543128340000000, 0.000000000000000, 0.333333330000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.543128340000000, 0.666666670000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.456871660000000, 0.456871660000000, 0.000000000000000 ] mass: 6.941000 - symbol: B # 4 coordinates: [ 0.451728100000000, 0.451728100000000, 0.500000000000000 ] mass: 10.811000 - symbol: B # 5 coordinates: [ 0.548271900000000, 0.000000000000000, 0.833333330000000 ] mass: 10.811000 - symbol: B # 6 coordinates: [ 0.000000000000000, 0.548271900000000, 0.166666670000000 ] mass: 10.811000 - symbol: F # 7 coordinates: [ 0.091627970000000, 0.425903500000000, 0.067962020000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.334275540000000, 0.908372030000000, 0.734628690000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.574096500000000, 0.665724460000000, 0.401295360000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.908372030000000, 0.334275540000000, 0.265371310000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.665724460000000, 0.574096500000000, 0.598704640000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.425903500000000, 0.091627970000000, 0.932037980000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.587932220000000, 0.743244260000000, 0.869438570000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.155312050000000, 0.412067780000000, 0.536105240000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.256755740000000, 0.844687950000000, 0.202771900000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.412067780000000, 0.155312050000000, 0.463894760000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.844687950000000, 0.256755740000000, 0.797228100000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.743244260000000, 0.587932220000000, 0.130561430000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.206230725160850, 0.119067364177980, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.238134729338174, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.091149345253517 ] # c*unit_cell: lattice: - [ 4.848938000000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.424468990000000, 4.199303490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.971005849999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.543128340000000, 0.000000000000000, 0.333333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.543128340000000, 0.666666670000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.456871660000000, 0.456871660000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: B # 4 coordinates: [ 0.451728100000000, 0.451728100000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 4 - symbol: B # 5 coordinates: [ 0.548271900000000, 0.000000000000000, 0.833333330000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.000000000000000, 0.548271900000000, 0.166666670000000 ] mass: 10.811000 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.091627970000000, 0.425903500000000, 0.067962020000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.334275540000000, 0.908372030000000, 0.734628690000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.574096500000000, 0.665724460000000, 0.401295360000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.908372030000000, 0.334275540000000, 0.265371310000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.665724460000000, 0.574096500000000, 0.598704640000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.425903500000000, 0.091627970000000, 0.932037980000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.587932220000000, 0.743244260000000, 0.869438570000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.155312050000000, 0.412067780000000, 0.536105240000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.256755740000000, 0.844687950000000, 0.202771900000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.412067780000000, 0.155312050000000, 0.463894760000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.844687950000000, 0.256755740000000, 0.797228100000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.743244260000000, 0.587932220000000, 0.130561430000000 ] mass: 18.998403 reduced_to: 18supercell: lattice: - [ 9.697876000000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.848937980000000, 8.398606980000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.971005849999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.271564170000000, 0.000000000000000, 0.333333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.771564170000000, 0.000000000000000, 0.333333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.271564170000000, 0.500000000000000, 0.333333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.771564170000000, 0.500000000000000, 0.333333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.271564170000000, 0.666666670000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.271564170000000, 0.666666670000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.771564170000000, 0.666666670000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.771564170000000, 0.666666670000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.228435830000000, 0.228435830000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.728435830000000, 0.228435830000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.228435830000000, 0.728435830000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.728435830000000, 0.728435830000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: B # 13 coordinates: [ 0.225864050000000, 0.225864050000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 14 coordinates: [ 0.725864050000000, 0.225864050000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 15 coordinates: [ 0.225864050000000, 0.725864050000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 16 coordinates: [ 0.725864050000000, 0.725864050000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 17 coordinates: [ 0.274135950000000, 0.000000000000000, 0.833333330000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 18 coordinates: [ 0.774135950000000, 0.000000000000000, 0.833333330000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 19 coordinates: [ 0.274135950000000, 0.500000000000000, 0.833333330000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 20 coordinates: [ 0.774135950000000, 0.500000000000000, 0.833333330000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 21 coordinates: [ 0.000000000000000, 0.274135950000000, 0.166666670000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 22 coordinates: [ 0.500000000000000, 0.274135950000000, 0.166666670000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 23 coordinates: [ 0.000000000000000, 0.774135950000000, 0.166666670000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 24 coordinates: [ 0.500000000000000, 0.774135950000000, 0.166666670000000 ] mass: 10.811000 reduced_to: 21 - symbol: F # 25 coordinates: [ 0.045813985000000, 0.212951750000000, 0.067962020000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.545813985000000, 0.212951750000000, 0.067962020000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.045813985000000, 0.712951750000000, 0.067962020000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 28 coordinates: [ 0.545813985000000, 0.712951750000000, 0.067962020000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 29 coordinates: [ 0.167137770000000, 0.454186015000000, 0.734628690000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.667137770000000, 0.454186015000000, 0.734628690000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 31 coordinates: [ 0.167137770000000, 0.954186015000000, 0.734628690000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 32 coordinates: [ 0.667137770000000, 0.954186015000000, 0.734628690000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 33 coordinates: [ 0.287048250000000, 0.332862230000000, 0.401295360000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.787048250000000, 0.332862230000000, 0.401295360000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.287048250000000, 0.832862230000000, 0.401295360000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 36 coordinates: [ 0.787048250000000, 0.832862230000000, 0.401295360000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 37 coordinates: [ 0.454186015000000, 0.167137770000000, 0.265371310000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.954186015000000, 0.167137770000000, 0.265371310000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.454186015000000, 0.667137770000000, 0.265371310000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 40 coordinates: [ 0.954186015000000, 0.667137770000000, 0.265371310000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 41 coordinates: [ 0.332862230000000, 0.287048250000000, 0.598704640000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.832862230000000, 0.287048250000000, 0.598704640000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.332862230000000, 0.787048250000000, 0.598704640000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 44 coordinates: [ 0.832862230000000, 0.787048250000000, 0.598704640000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 45 coordinates: [ 0.212951750000000, 0.045813985000000, 0.932037980000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.712951750000000, 0.045813985000000, 0.932037980000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 47 coordinates: [ 0.212951750000000, 0.545813985000000, 0.932037980000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 48 coordinates: [ 0.712951750000000, 0.545813985000000, 0.932037980000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 49 coordinates: [ 0.293966110000000, 0.371622130000000, 0.869438570000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.793966110000000, 0.371622130000000, 0.869438570000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.293966110000000, 0.871622130000000, 0.869438570000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 52 coordinates: [ 0.793966110000000, 0.871622130000000, 0.869438570000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 53 coordinates: [ 0.077656025000000, 0.206033890000000, 0.536105240000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.577656025000000, 0.206033890000000, 0.536105240000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 55 coordinates: [ 0.077656025000000, 0.706033890000000, 0.536105240000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 56 coordinates: [ 0.577656025000000, 0.706033890000000, 0.536105240000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 57 coordinates: [ 0.128377870000000, 0.422343975000000, 0.202771900000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.628377870000000, 0.422343975000000, 0.202771900000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 59 coordinates: [ 0.128377870000000, 0.922343975000000, 0.202771900000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 60 coordinates: [ 0.628377870000000, 0.922343975000000, 0.202771900000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 61 coordinates: [ 0.206033890000000, 0.077656025000000, 0.463894760000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.706033890000000, 0.077656025000000, 0.463894760000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 63 coordinates: [ 0.206033890000000, 0.577656025000000, 0.463894760000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 64 coordinates: [ 0.706033890000000, 0.577656025000000, 0.463894760000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 65 coordinates: [ 0.422343975000000, 0.128377870000000, 0.797228100000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.922343975000000, 0.128377870000000, 0.797228100000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 67 coordinates: [ 0.422343975000000, 0.628377870000000, 0.797228100000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 68 coordinates: [ 0.922343975000000, 0.628377870000000, 0.797228100000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 69 coordinates: [ 0.371622130000000, 0.293966110000000, 0.130561430000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 70 coordinates: [ 0.871622130000000, 0.293966110000000, 0.130561430000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 71 coordinates: [ 0.371622130000000, 0.793966110000000, 0.130561430000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 72 coordinates: [ 0.871622130000000, 0.793966110000000, 0.130561430000000 ] mass: 18.998403 reduced_to: 69born_effective_charge:- # 1 (Li) - [ 0.964960800000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.123602690000000, 0.058406130000000 ] - [ 0.000000000000000, -0.060835120000000, 1.077939600000000 ]- # 2 (Li) - [ 1.083942217500000, 0.068693953715737, -0.050581192324256 ] - [ 0.068693953128640, 1.004621272500000, -0.029203064879549 ] - [ 0.052684759354442, 0.030417560125461, 1.077939600000000 ]- # 3 (Li) - [ 1.083942217500000, -0.068693953149065, 0.050581192324256 ] - [ -0.068693953695312, 1.004621272500000, -0.029203065120451 ] - [ -0.052684759354442, 0.030417559874539, 1.077939600000000 ]- # 4 (B) - [ 2.243055640000000, -0.055644600000000, 0.040981530000000 ] - [ -0.055644600000000, 2.178802790000000, -0.023660690000000 ] - [ -0.035128800000000, 0.020281630000000, 2.260329950000000 ]- # 5 (B) - [ 2.146676365316576, -0.000000000404015, -0.000000006470402 ] - [ 0.000000000038465, 2.275182064683424, 0.047321391011882 ] - [ -0.000000006879992, -0.040563248250813, 2.260329950000000 ]- # 6 (B) - [ 2.243055639683424, 0.055644600199320, -0.040981523529598 ] - [ 0.055644600166231, 2.178802790316576, -0.023660701011882 ] - [ 0.035128806879992, 0.020281618250813, 2.260329950000000 ]- # 7 (F) - [ -0.881878980000000, 0.117216750000000, 0.344013940000000 ] - [ 0.112955530000000, -0.602425310000000, -0.171920770000000 ] - [ 0.355156930000000, -0.185973650000000, -0.980903840000000 ]- # 8 (F) - [ -0.771956248355607, -0.176419448486205, -0.320894723570854 ] - [ -0.180680668922426, -0.712348041644392, -0.211964425897131 ] - [ -0.338636371043015, -0.214588099139352, -0.980903840000000 ]- # 9 (F) - [ -0.572621206629171, 0.065594529434042, -0.023119216429146 ] - [ 0.061333307976490, -0.911683083370829, 0.383885195897131 ] - [ -0.016520558956985, 0.400561749139352, -0.980903840000000 ]- # 10 (F) - [ -0.572621206941578, -0.065594529434042, 0.023119216429146 ] - [ -0.061333309591338, -0.911683083058422, 0.383885195787021 ] - [ 0.016520560864738, 0.400561749139352, -0.980903840000000 ]- # 11 (F) - [ -0.881878980558268, -0.117216750000000, -0.344013940000000 ] - [ -0.112955528669047, -0.602425309441732, -0.171920768361567 ] - [ -0.355156930885736, -0.185973650000000, -0.980903840000000 ]- # 12 (F) - [ -0.771956247515376, 0.176419448486205, 0.320894723570854 ] - [ 0.180680669206322, -0.712348042484624, -0.211964427425455 ] - [ 0.338636370020997, -0.214588099139352, -0.980903840000000 ]- # 13 (F) - [ -0.748498350000000, 0.319116320000000, -0.137115100000000 ] - [ 0.323254310000000, -1.022408320000000, 0.236106050000000 ] - [ -0.122968880000000, 0.236162250000000, -0.688230940000000 ]- # 14 (F) - [ -1.232085469620164, -0.044055157516858, 0.273031387034824 ] - [ -0.039917165105698, -0.538821200379836, 0.000692134337867 ] - [ 0.266006948138086, -0.011586950542209, -0.688230940000000 ]- # 15 (F) - [ -0.675776185394617, -0.281268148605725, -0.135916287034824 ] - [ -0.277130158773565, -1.095130484605383, -0.236798184337867 ] - [ -0.143038068138086, -0.224575299457791, -0.688230940000000 ]- # 16 (F) - [ -0.675776184055023, 0.281268148605725, 0.135916287034824 ] - [ 0.277130156776309, -1.095130485944977, -0.236798184985195 ] - [ 0.143038067068502, -0.224575299457791, -0.688230940000000 ]- # 17 (F) - [ -0.748498351519854, -0.319116320000000, 0.137115100000000 ] - [ -0.323254311304550, -1.022408318480146, 0.236106049346963 ] - [ 0.122968881124769, 0.236162250000000, -0.688230940000000 ]- # 18 (F) - [ -1.232085469410343, 0.044055157516858, -0.273031387034824 ] - [ 0.039917168407504, -0.538821200589657, 0.000692135638232 ] - [ -0.266006948193271, -0.011586950542209, -0.688230940000000 ]dielectric_constant: - [ 1.711935460000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.711935460000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.721479780000000 ]displacements:- atom: 1 displacement: [ -0.0049999999839752, 0.0086602540470963, 0.0000000000000000 ] forces: - [ 0.0184114100000000, -0.0426012800000000, 0.0030364800000000 ] - [ -0.0010752900000000, -0.0007042900000000, -0.0001083300000000 ] - [ -0.0015948100000000, 0.0030320300000000, 0.0001634500000000 ] - [ 0.0013711800000000, 0.0013192500000000, 0.0002443400000000 ] - [ -0.0007135700000000, 0.0006739800000000, 0.0005156800000000 ] - [ 0.0008609600000000, 0.0001907500000000, 0.0007207100000000 ] - [ 0.0008572600000000, -0.0005987100000000, -0.0007653000000000 ] - [ -0.0011842500000000, 0.0002978100000000, -0.0006814200000000 ] - [ -0.0005729000000000, -0.0002342200000000, -0.0010564800000000 ] - 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