# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/5e75da79-1102-4bee-b6ba-5d14de421114/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 [First-principles lattice thermal conductivity calculation for Cs2LiAl3F12 / R-3m (166) / materials id 13634](https://mdr.nims.go.jp/datasets/f1b53ffe-1f76-49a2-8fa2-eda3ba398063) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.493389310966057, 2.016909259070411, 5.809958266666660 ] # a - [ -3.493389310966050, 2.016909259070411, 5.809958266666660 ] # b - [ 0.000000000000003, -4.033818518140827, 5.809958266666660 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: F # 2 coordinates: [ 0.308185600045488, 0.308185600045490, 0.929988737750994 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.654308355444993, 0.071760273935071, 0.071760273935070 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.071760273935070, 0.654308355444994, 0.071760273935070 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.928239726064931, 0.345691644555007, 0.928239726064931 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.345691644555007, 0.928239726064931, 0.928239726064931 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.071760273935070, 0.071760273935071, 0.654308355444993 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.929988737750994, 0.308185600045490, 0.308185600045488 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.308185600045488, 0.929988737750996, 0.308185600045488 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.691814399954511, 0.070011262249007, 0.691814399954511 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.691814399954511, 0.691814399954512, 0.070011262249005 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.070011262249005, 0.691814399954513, 0.691814399954511 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.928239726064931, 0.928239726064931, 0.345691644555007 ] mass: 18.998403 - symbol: Al # 14 coordinates: [ 0.000000000000000, 0.000000000000002, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 15 coordinates: [ 0.000000000000000, 0.500000000000002, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 16 coordinates: [ 0.500000000000000, 0.000000000000002, 0.000000000000000 ] mass: 26.981539 - symbol: Cs # 17 coordinates: [ 0.627816373634634, 0.627816373634636, 0.627816373634634 ] mass: 132.905452 - symbol: Cs # 18 coordinates: [ 0.372183626365366, 0.372183626365367, 0.372183626365366 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.143127477498845, 0.082634687662390, 0.057372758638519 ] # a* - [ -0.143127477498845, 0.082634687662390, 0.057372758638519 ] # b* - [ -0.000000000000000, -0.165269375324781, 0.057372758638519 ] # c*unit_cell: lattice: - [ 6.986778621932109, 0.000000000000000, 0.000000000000000 ] # a - [ -3.493389310966054, 6.050727777211238, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.429874800000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.666666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.126065620764831, 0.252131241529663, 0.182119979280657 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.388365387673282, 0.194182693836641, 0.265942967771711 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.805817306163359, 0.194182693836641, 0.265942967771711 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.860849360503308, 0.139150639496692, 0.067390365561623 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.278301278993384, 0.139150639496692, 0.067390365561623 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.805817306163359, 0.611634612326718, 0.265942967771711 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.747868758470337, 0.873934379235169, 0.182119979280657 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.126065620764831, 0.873934379235169, 0.182119979280657 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.540601045901835, 0.459398954098165, 0.151213354052676 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.540601045901835, 0.081202091803671, 0.151213354052676 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.918797908196329, 0.459398954098165, 0.151213354052676 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.860849360503308, 0.721698721006616, 0.067390365561623 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.792732287431498, 0.585464574862996, 0.515453312613990 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.055032054339949, 0.527516027169975, 0.599276301105044 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.472483972830025, 0.527516027169975, 0.599276301105044 ] mass: 18.998403 reduced_to: 6 - symbol: F # 19 coordinates: [ 0.527516027169974, 0.472483972830025, 0.400723698894956 ] mass: 18.998403 reduced_to: 7 - symbol: F # 20 coordinates: [ 0.944967945660051, 0.472483972830025, 0.400723698894956 ] mass: 18.998403 reduced_to: 8 - symbol: F # 21 coordinates: [ 0.472483972830025, 0.944967945660051, 0.599276301105044 ] mass: 18.998403 reduced_to: 9 - symbol: F # 22 coordinates: [ 0.414535425137004, 0.207267712568502, 0.515453312613990 ] mass: 18.998403 reduced_to: 10 - symbol: F # 23 coordinates: [ 0.792732287431498, 0.207267712568502, 0.515453312613990 ] mass: 18.998403 reduced_to: 11 - symbol: F # 24 coordinates: [ 0.207267712568502, 0.792732287431498, 0.484546687386009 ] mass: 18.998403 reduced_to: 12 - symbol: F # 25 coordinates: [ 0.207267712568502, 0.414535425137004, 0.484546687386009 ] mass: 18.998403 reduced_to: 13 - symbol: F # 26 coordinates: [ 0.585464574862996, 0.792732287431498, 0.484546687386009 ] mass: 18.998403 reduced_to: 14 - symbol: F # 27 coordinates: [ 0.527516027169974, 0.055032054339949, 0.400723698894956 ] mass: 18.998403 reduced_to: 15 - symbol: F # 28 coordinates: [ 0.459398954098165, 0.918797908196329, 0.848786645947324 ] mass: 18.998403 reduced_to: 4 - symbol: F # 29 coordinates: [ 0.721698721006616, 0.860849360503308, 0.932609634438377 ] mass: 18.998403 reduced_to: 5 - symbol: F # 30 coordinates: [ 0.139150639496692, 0.860849360503308, 0.932609634438377 ] mass: 18.998403 reduced_to: 6 - symbol: F # 31 coordinates: [ 0.194182693836641, 0.805817306163359, 0.734057032228289 ] mass: 18.998403 reduced_to: 7 - symbol: F # 32 coordinates: [ 0.611634612326717, 0.805817306163359, 0.734057032228289 ] mass: 18.998403 reduced_to: 8 - symbol: F # 33 coordinates: [ 0.139150639496692, 0.278301278993384, 0.932609634438377 ] mass: 18.998403 reduced_to: 9 - symbol: F # 34 coordinates: [ 0.081202091803671, 0.540601045901835, 0.848786645947324 ] mass: 18.998403 reduced_to: 10 - symbol: F # 35 coordinates: [ 0.459398954098165, 0.540601045901835, 0.848786645947324 ] mass: 18.998403 reduced_to: 11 - symbol: F # 36 coordinates: [ 0.873934379235169, 0.126065620764831, 0.817880020719343 ] mass: 18.998403 reduced_to: 12 - symbol: F # 37 coordinates: [ 0.873934379235169, 0.747868758470337, 0.817880020719343 ] mass: 18.998403 reduced_to: 13 - symbol: F # 38 coordinates: [ 0.252131241529662, 0.126065620764831, 0.817880020719343 ] mass: 18.998403 reduced_to: 14 - symbol: F # 39 coordinates: [ 0.194182693836641, 0.388365387673283, 0.734057032228289 ] mass: 18.998403 reduced_to: 15 - symbol: Al # 40 coordinates: [ 0.833333333333333, 0.666666666666667, 0.166666666666667 ] mass: 26.981539 reduced_to: 40 - symbol: Al # 41 coordinates: [ 0.833333333333333, 0.166666666666667, 0.166666666666667 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 42 coordinates: [ 0.333333333333333, 0.166666666666667, 0.166666666666667 ] mass: 26.981539 reduced_to: 42 - symbol: Al # 43 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 40 - symbol: Al # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 45 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 42 - symbol: Al # 46 coordinates: [ 0.166666666666667, 0.333333333333333, 0.833333333333333 ] mass: 26.981539 reduced_to: 40 - symbol: Al # 47 coordinates: [ 0.166666666666667, 0.833333333333333, 0.833333333333333 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 48 coordinates: [ 0.666666666666667, 0.833333333333333, 0.833333333333333 ] mass: 26.981539 reduced_to: 42 - symbol: Cs # 49 coordinates: [ 0.333333333333333, 0.666666666666667, 0.294483040301301 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 50 coordinates: [ 0.333333333333333, 0.666666666666667, 0.038850293032033 ] mass: 132.905452 reduced_to: 50 - symbol: Cs # 51 coordinates: [ 0.000000000000000, 0.000000000000000, 0.627816373634634 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 52 coordinates: [ 0.000000000000000, 0.000000000000000, 0.372183626365366 ] mass: 132.905452 reduced_to: 50 - symbol: Cs # 53 coordinates: [ 0.666666666666667, 0.333333333333333, 0.961149706967967 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 54 coordinates: [ 0.666666666666667, 0.333333333333333, 0.705516959698699 ] mass: 132.905452 reduced_to: 50supercell: lattice: - [ 6.986778621932109, 0.000000000000000, 0.000000000000000 ] # a - [ -3.493389310966054, 6.050727777211238, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.429874800000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.666666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.126065620764831, 0.252131241529663, 0.182119979280657 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.388365387673282, 0.194182693836641, 0.265942967771711 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.805817306163359, 0.194182693836641, 0.265942967771711 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.860849360503308, 0.139150639496692, 0.067390365561623 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.278301278993384, 0.139150639496692, 0.067390365561623 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.805817306163359, 0.611634612326718, 0.265942967771711 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.747868758470337, 0.873934379235169, 0.182119979280657 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.126065620764831, 0.873934379235169, 0.182119979280657 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.540601045901835, 0.459398954098165, 0.151213354052676 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.540601045901835, 0.081202091803671, 0.151213354052676 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.918797908196329, 0.459398954098165, 0.151213354052676 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.860849360503308, 0.721698721006616, 0.067390365561623 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.792732287431498, 0.585464574862996, 0.515453312613990 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.055032054339949, 0.527516027169975, 0.599276301105044 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.472483972830025, 0.527516027169975, 0.599276301105044 ] mass: 18.998403 reduced_to: 6 - symbol: F # 19 coordinates: [ 0.527516027169974, 0.472483972830025, 0.400723698894956 ] mass: 18.998403 reduced_to: 7 - symbol: F # 20 coordinates: [ 0.944967945660051, 0.472483972830025, 0.400723698894956 ] mass: 18.998403 reduced_to: 8 - symbol: F # 21 coordinates: [ 0.472483972830025, 0.944967945660051, 0.599276301105044 ] mass: 18.998403 reduced_to: 9 - symbol: F # 22 coordinates: [ 0.414535425137004, 0.207267712568502, 0.515453312613990 ] mass: 18.998403 reduced_to: 10 - symbol: F # 23 coordinates: [ 0.792732287431498, 0.207267712568502, 0.515453312613990 ] mass: 18.998403 reduced_to: 11 - symbol: F # 24 coordinates: [ 0.207267712568502, 0.792732287431498, 0.484546687386009 ] mass: 18.998403 reduced_to: 12 - symbol: F # 25 coordinates: [ 0.207267712568502, 0.414535425137004, 0.484546687386009 ] mass: 18.998403 reduced_to: 13 - symbol: F # 26 coordinates: [ 0.585464574862996, 0.792732287431498, 0.484546687386009 ] mass: 18.998403 reduced_to: 14 - symbol: F # 27 coordinates: [ 0.527516027169974, 0.055032054339949, 0.400723698894956 ] mass: 18.998403 reduced_to: 15 - symbol: F # 28 coordinates: [ 0.459398954098165, 0.918797908196329, 0.848786645947324 ] mass: 18.998403 reduced_to: 4 - symbol: F # 29 coordinates: [ 0.721698721006616, 0.860849360503308, 0.932609634438377 ] mass: 18.998403 reduced_to: 5 - symbol: F # 30 coordinates: [ 0.139150639496692, 0.860849360503308, 0.932609634438377 ] mass: 18.998403 reduced_to: 6 - symbol: F # 31 coordinates: [ 0.194182693836641, 0.805817306163359, 0.734057032228289 ] mass: 18.998403 reduced_to: 7 - symbol: F # 32 coordinates: [ 0.611634612326717, 0.805817306163359, 0.734057032228289 ] mass: 18.998403 reduced_to: 8 - symbol: F # 33 coordinates: [ 0.139150639496692, 0.278301278993384, 0.932609634438377 ] mass: 18.998403 reduced_to: 9 - symbol: F # 34 coordinates: [ 0.081202091803671, 0.540601045901835, 0.848786645947324 ] mass: 18.998403 reduced_to: 10 - symbol: F # 35 coordinates: [ 0.459398954098165, 0.540601045901835, 0.848786645947324 ] mass: 18.998403 reduced_to: 11 - symbol: F # 36 coordinates: [ 0.873934379235169, 0.126065620764831, 0.817880020719343 ] mass: 18.998403 reduced_to: 12 - symbol: F # 37 coordinates: [ 0.873934379235169, 0.747868758470337, 0.817880020719343 ] mass: 18.998403 reduced_to: 13 - symbol: F # 38 coordinates: [ 0.252131241529662, 0.126065620764831, 0.817880020719343 ] mass: 18.998403 reduced_to: 14 - symbol: F # 39 coordinates: [ 0.194182693836641, 0.388365387673283, 0.734057032228289 ] mass: 18.998403 reduced_to: 15 - symbol: Al # 40 coordinates: [ 0.833333333333333, 0.666666666666667, 0.166666666666667 ] mass: 26.981539 reduced_to: 40 - symbol: Al # 41 coordinates: [ 0.833333333333333, 0.166666666666667, 0.166666666666667 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 42 coordinates: [ 0.333333333333333, 0.166666666666667, 0.166666666666667 ] mass: 26.981539 reduced_to: 42 - symbol: Al # 43 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 40 - symbol: Al # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 45 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 42 - symbol: Al # 46 coordinates: [ 0.166666666666667, 0.333333333333333, 0.833333333333333 ] mass: 26.981539 reduced_to: 40 - symbol: Al # 47 coordinates: [ 0.166666666666667, 0.833333333333333, 0.833333333333333 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 48 coordinates: [ 0.666666666666667, 0.833333333333333, 0.833333333333333 ] mass: 26.981539 reduced_to: 42 - symbol: Cs # 49 coordinates: [ 0.333333333333333, 0.666666666666667, 0.294483040301301 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 50 coordinates: [ 0.333333333333333, 0.666666666666667, 0.038850293032033 ] mass: 132.905452 reduced_to: 50 - symbol: Cs # 51 coordinates: [ 0.000000000000000, 0.000000000000000, 0.627816373634634 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 52 coordinates: [ 0.000000000000000, 0.000000000000000, 0.372183626365366 ] mass: 132.905452 reduced_to: 50 - symbol: Cs # 53 coordinates: [ 0.666666666666667, 0.333333333333333, 0.961149706967967 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 54 coordinates: [ 0.666666666666667, 0.333333333333333, 0.705516959698699 ] mass: 132.905452 reduced_to: 50nac: born_effective_charge: - # 1 (Li) - [ 1.113025951111111, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.113025951111112, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.146652660555556 ] - # 2 (F) - [ -1.501755798867899, -0.000000000000005, 0.000000000000000 ] - [ 0.000000000000000, -0.850430025576544, -0.042270087317050 ] - [ -0.000000000000000, -0.060790285190572, -0.797615929444445 ] - # 3 (F) - [ -0.953652237883687, -0.052052258854311, 0.014008922540581 ] - [ -0.052052258854310, -0.893547466560759, 0.008088055199861 ] - [ -0.012043710683691, -0.006953439605271, -1.211438549444445 ] - # 4 (F) - [ -0.953652237883687, 0.052052258854310, -0.014008922540582 ] - [ 0.052052258854310, -0.893547466560757, 0.008088055199861 ] - [ 0.012043710683691, -0.006953439605271, -1.211438549444445 ] - # 5 (F) - [ -0.953652237883687, 0.052052258854310, -0.014008922540582 ] - [ 0.052052258854310, -0.893547466560757, 0.008088055199861 ] - [ 0.012043710683691, -0.006953439605271, -1.211438549444445 ] - # 6 (F) - [ -0.953652237883687, -0.052052258854311, 0.014008922540581 ] - [ -0.052052258854310, -0.893547466560759, 0.008088055199861 ] - [ -0.012043710683691, -0.006953439605271, -1.211438549444445 ] - # 7 (F) - [ -0.863495080899294, 0.000000000000001, 0.000000000000000 ] - 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