# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f64d59b5-5558-4243-a08d-2af5584af157/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 MgB7 / Imma (74) / materials id 978275](https://mdr.nims.go.jp/datasets/2d979eec-4c2e-4c1c-a98d-db76340518ce) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Imma" number: 74 Hall_symbol: "-I 2b 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: B # 9 coordinates: [ 0.357993100000000, 0.524013390000000, 0.833979710000000 ] mass: 10.811000 - symbol: B # 10 coordinates: [ 0.599819610000000, 0.508091470000000, 0.780892600000000 ] mass: 10.811000 - symbol: B # 11 coordinates: [ 0.599819610000000, 0.818927010000000, 0.091728140000000 ] mass: 10.811000 - symbol: B # 12 coordinates: [ 0.905646480000000, 0.323092840000000, 0.582553640000000 ] mass: 10.811000 - symbol: B # 13 coordinates: [ 0.027233820000000, 0.885371850000000, 0.141861970000000 ] mass: 10.811000 - symbol: B # 14 coordinates: [ 0.190033680000000, 0.524013390000000, 0.666020290000000 ] mass: 10.811000 - symbol: B # 15 coordinates: [ 0.033084610000000, 0.208438040000000, 0.331273630000000 ] mass: 10.811000 - symbol: B # 16 coordinates: [ 0.033084610000000, 0.701810980000000, 0.824646570000000 ] mass: 10.811000 - symbol: B # 17 coordinates: [ 0.772801130000000, 0.181072990000000, 0.280892600000000 ] mass: 10.811000 - symbol: B # 18 coordinates: [ 0.772801130000000, 0.491908530000000, 0.591728140000000 ] mass: 10.811000 - symbol: B # 19 coordinates: [ 0.227198870000000, 0.508091470000000, 0.408271860000000 ] mass: 10.811000 - symbol: B # 20 coordinates: [ 0.227198870000000, 0.818927010000000, 0.719107400000000 ] mass: 10.811000 - symbol: B # 21 coordinates: [ 0.966915390000000, 0.298189020000000, 0.175353430000000 ] mass: 10.811000 - symbol: B # 22 coordinates: [ 0.966915390000000, 0.791561960000000, 0.668726370000000 ] mass: 10.811000 - symbol: B # 23 coordinates: [ 0.809966320000000, 0.475986610000000, 0.333979710000000 ] mass: 10.811000 - symbol: B # 24 coordinates: [ 0.972766180000000, 0.114628150000000, 0.858138030000000 ] mass: 10.811000 - symbol: B # 25 coordinates: [ 0.094353520000000, 0.676907160000000, 0.417446360000000 ] mass: 10.811000 - symbol: B # 26 coordinates: [ 0.400180390000000, 0.181072990000000, 0.908271860000000 ] mass: 10.811000 - symbol: B # 27 coordinates: [ 0.400180390000000, 0.491908530000000, 0.219107400000000 ] mass: 10.811000 - symbol: B # 28 coordinates: [ 0.642006900000000, 0.475986610000000, 0.166020290000000 ] mass: 10.811000 - 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symbol: Mg # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 3 coordinates: [ 0.000000000000000, 0.250000000000000, 0.137646860000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 4 coordinates: [ 0.500000000000000, 0.250000000000000, 0.362353140000000 ] mass: 24.305000 reduced_to: 4 - symbol: Mg # 5 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 6 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 7 coordinates: [ 0.500000000000000, 0.750000000000000, 0.637646860000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 8 coordinates: [ 0.000000000000000, 0.750000000000000, 0.862353140000000 ] mass: 24.305000 reduced_to: 4 - symbol: B # 9 coordinates: [ 0.000000000000000, 0.358138030000000, 0.885371850000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 10 coordinates: [ 0.253313530000000, 0.422039900000000, 0.955124510000000 ] mass: 10.811000 reduced_to: 10 - 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symbol: B # 20 coordinates: [ 0.746686470000000, 0.077960100000000, 0.955124510000000 ] mass: 10.811000 reduced_to: 20 - symbol: B # 21 coordinates: [ 0.844582230000000, 0.436310370000000, 0.336490760000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 22 coordinates: [ 0.155417770000000, 0.436310370000000, 0.336490760000000 ] mass: 10.811000 reduced_to: 22 - symbol: B # 23 coordinates: [ 0.344582230000000, 0.063689630000000, 0.163509240000000 ] mass: 10.811000 reduced_to: 23 - symbol: B # 24 coordinates: [ 0.655417770000000, 0.063689630000000, 0.163509240000000 ] mass: 10.811000 reduced_to: 24 - symbol: B # 25 coordinates: [ 0.753313530000000, 0.422039900000000, 0.544875490000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 26 coordinates: [ 0.246686470000000, 0.422039900000000, 0.544875490000000 ] mass: 10.811000 reduced_to: 26 - symbol: B # 27 coordinates: [ 0.000000000000000, 0.333979710000000, 0.475986610000000 ] mass: 10.811000 reduced_to: 27 - symbol: B # 28 coordinates: [ 0.500000000000000, 0.358138030000000, 0.614628150000000 ] mass: 10.811000 reduced_to: 28 - 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symbol: B # 56 coordinates: [ 0.000000000000000, 0.858138030000000, 0.114628150000000 ] mass: 10.811000 reduced_to: 28 - symbol: B # 57 coordinates: [ 0.000000000000000, 0.417446360000000, 0.676907160000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 58 coordinates: [ 0.344582230000000, 0.563689630000000, 0.836490760000000 ] mass: 10.811000 reduced_to: 30 - symbol: B # 59 coordinates: [ 0.655417770000000, 0.563689630000000, 0.836490760000000 ] mass: 10.811000 reduced_to: 31 - symbol: B # 60 coordinates: [ 0.500000000000000, 0.666020290000000, 0.975986610000000 ] mass: 10.811000 reduced_to: 32 - symbol: B # 61 coordinates: [ 0.500000000000000, 0.417446360000000, 0.823092840000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 62 coordinates: [ 0.253313530000000, 0.577960100000000, 0.044875490000000 ] mass: 10.811000 reduced_to: 34 - symbol: B # 63 coordinates: [ 0.746686470000000, 0.577960100000000, 0.044875490000000 ] mass: 10.811000 reduced_to: 35 - symbol: B # 64 coordinates: [ 0.000000000000000, 0.641861970000000, 0.114628150000000 ] mass: 10.811000 reduced_to: 36supercell: lattice: - [ 11.908269080000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.410891680000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.072524659999999 ] # c points: - symbol: Mg # 1 coordinates: [ 0.125000000000000, 0.250000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.625000000000000, 0.250000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.375000000000000, 0.250000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 4 coordinates: [ 0.875000000000000, 0.250000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.137646860000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.137646860000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 7 coordinates: [ 0.250000000000000, 0.250000000000000, 0.362353140000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.362353140000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 9 coordinates: [ 0.375000000000000, 0.750000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 10 coordinates: [ 0.875000000000000, 0.750000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 11 coordinates: [ 0.125000000000000, 0.750000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 12 coordinates: [ 0.625000000000000, 0.750000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 13 coordinates: [ 0.250000000000000, 0.750000000000000, 0.637646860000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 14 coordinates: [ 0.750000000000000, 0.750000000000000, 0.637646860000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.862353140000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.862353140000000 ] mass: 24.305000 reduced_to: 7 - symbol: B # 17 coordinates: [ 0.000000000000000, 0.358138030000000, 0.885371850000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 18 coordinates: [ 0.500000000000000, 0.358138030000000, 0.885371850000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 19 coordinates: [ 0.126656765000000, 0.422039900000000, 0.955124510000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 20 coordinates: [ 0.626656765000000, 0.422039900000000, 0.955124510000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 21 coordinates: [ 0.373343235000000, 0.422039900000000, 0.955124510000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 22 coordinates: [ 0.873343235000000, 0.422039900000000, 0.955124510000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 23 coordinates: [ 0.250000000000000, 0.582553640000000, 0.176907160000000 ] mass: 10.811000 reduced_to: 23 - symbol: B # 24 coordinates: [ 0.750000000000000, 0.582553640000000, 0.176907160000000 ] mass: 10.811000 reduced_to: 23 - symbol: B # 25 coordinates: [ 0.250000000000000, 0.333979710000000, 0.024013390000000 ] mass: 10.811000 reduced_to: 25 - 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