# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cdd389be-063a-4204-ae25-b6e656486f5c/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 Li5ReO6 / P3_112 (151) / materials id 554540](https://mdr.nims.go.jp/datasets/4aba8bba-0fc3-48ef-8fec-b390171515cc) ## 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: "P3_112" number: 151 Hall_symbol: "P 31 2c (0 0 1)"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.014881960000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.507440970000000, 4.343015160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.075626000000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.778020520000000, 0.556041020000000, 0.166666670000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.122612320000000, 0.245224650000000, 0.666666670000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.113216590000000, 0.556608290000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.443391710000000, 0.556608290000000, 0.333333330000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.754775350000000, 0.877387680000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.443958980000000, 0.221979480000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.766126940000000, 0.532253910000000, 0.666666670000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.444473550000000, 0.555526450000000, 0.833333330000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.443391710000000, 0.886783410000000, 0.666666670000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.111052890000000, 0.555526450000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.467746090000000, 0.233873060000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.778020520000000, 0.221979480000000, 0.833333330000000 ] mass: 6.941000 - symbol: Li # 13 coordinates: [ 0.444473550000000, 0.888947110000000, 0.166666670000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.122612320000000, 0.877387680000000, 0.333333330000000 ] mass: 6.941000 - symbol: Li # 15 coordinates: [ 0.766126940000000, 0.233873060000000, 0.333333330000000 ] mass: 6.941000 - symbol: Re # 16 coordinates: [ 0.110440470000000, 0.220880950000000, 0.166666670000000 ] mass: 186.207000 - symbol: Re # 17 coordinates: [ 0.779119050000000, 0.889559530000000, 0.500000000000000 ] mass: 186.207000 - symbol: Re # 18 coordinates: [ 0.110440470000000, 0.889559530000000, 0.833333330000000 ] mass: 186.207000 - symbol: O # 19 coordinates: [ 0.468154930000000, 0.888332440000000, 0.422086120000000 ] mass: 15.999400 - 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symbol: Li # 9 coordinates: [ 0.443391710000000, 0.886783410000000, 0.666666670000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.111052890000000, 0.555526450000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.467746090000000, 0.233873060000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.778020520000000, 0.221979480000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.444473550000000, 0.888947110000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.122612320000000, 0.877387680000000, 0.333333330000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.766126940000000, 0.233873060000000, 0.333333330000000 ] mass: 6.941000 reduced_to: 15 - symbol: Re # 16 coordinates: [ 0.110440470000000, 0.220880950000000, 0.166666670000000 ] mass: 186.207000 reduced_to: 16 - symbol: Re # 17 coordinates: [ 0.779119050000000, 0.889559530000000, 0.500000000000000 ] mass: 186.207000 reduced_to: 17 - 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symbol: Li # 16 coordinates: [ 0.721695855000000, 0.778304145000000, 0.333333330000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.377387675000000, 0.438693840000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.877387675000000, 0.438693840000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.377387675000000, 0.938693840000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.877387675000000, 0.938693840000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.221979490000000, 0.110989740000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.721979490000000, 0.110989740000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.221979490000000, 0.610989740000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 24 coordinates: [ 0.721979490000000, 0.610989740000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 25 coordinates: [ 0.383063470000000, 0.266126955000000, 0.666666670000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.883063470000000, 0.266126955000000, 0.666666670000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.383063470000000, 0.766126955000000, 0.666666670000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.883063470000000, 0.766126955000000, 0.666666670000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.222236775000000, 0.277763225000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.722236775000000, 0.277763225000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 31 coordinates: [ 0.222236775000000, 0.777763225000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 32 coordinates: [ 0.722236775000000, 0.777763225000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 33 coordinates: [ 0.221695855000000, 0.443391705000000, 0.666666670000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.721695855000000, 0.443391705000000, 0.666666670000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 35 coordinates: [ 0.221695855000000, 0.943391705000000, 0.666666670000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 36 coordinates: [ 0.721695855000000, 0.943391705000000, 0.666666670000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 37 coordinates: [ 0.055526445000000, 0.277763225000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.555526445000000, 0.277763225000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.055526445000000, 0.777763225000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 40 coordinates: [ 0.555526445000000, 0.777763225000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 41 coordinates: [ 0.233873045000000, 0.116936530000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 42 coordinates: [ 0.733873045000000, 0.116936530000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 43 coordinates: [ 0.233873045000000, 0.616936530000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 44 coordinates: [ 0.733873045000000, 0.616936530000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 45 coordinates: [ 0.389010260000000, 0.110989740000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 46 coordinates: [ 0.889010260000000, 0.110989740000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 47 coordinates: [ 0.389010260000000, 0.610989740000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 48 coordinates: [ 0.889010260000000, 0.610989740000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 49 coordinates: [ 0.222236775000000, 0.444473555000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 50 coordinates: [ 0.722236775000000, 0.444473555000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 51 coordinates: [ 0.222236775000000, 0.944473555000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 52 coordinates: [ 0.722236775000000, 0.944473555000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 53 coordinates: [ 0.061306160000000, 0.438693840000000, 0.333333330000000 ] mass: 6.941000 reduced_to: 53 - symbol: Li # 54 coordinates: [ 0.561306160000000, 0.438693840000000, 0.333333330000000 ] mass: 6.941000 reduced_to: 53 - symbol: Li # 55 coordinates: [ 0.061306160000000, 0.938693840000000, 0.333333330000000 ] mass: 6.941000 reduced_to: 53 - symbol: Li # 56 coordinates: [ 0.561306160000000, 0.938693840000000, 0.333333330000000 ] mass: 6.941000 reduced_to: 53 - symbol: Li # 57 coordinates: [ 0.383063470000000, 0.116936530000000, 0.333333330000000 ] mass: 6.941000 reduced_to: 57 - symbol: Li # 58 coordinates: [ 0.883063470000000, 0.116936530000000, 0.333333330000000 ] mass: 6.941000 reduced_to: 57 - symbol: Li # 59 coordinates: [ 0.383063470000000, 0.616936530000000, 0.333333330000000 ] mass: 6.941000 reduced_to: 57 - symbol: Li # 60 coordinates: [ 0.883063470000000, 0.616936530000000, 0.333333330000000 ] mass: 6.941000 reduced_to: 57 - 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