# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2f9acdf3-9fff-47e5-9a9c-f554f84fd251/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 BaBeF4 / Pnma (62) / materials id 12431](https://mdr.nims.go.jp/datasets/9dddc4c6-082f-4819-8bf0-53ac820e0467) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.857823939999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.265014510000000, 0.000000000000000 ] # b - 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symbol: F # 10 coordinates: [ 0.612795060000000, 0.250000000000000, 0.128946220000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.112795060000000, 0.250000000000000, 0.371053780000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.887204940000000, 0.750000000000000, 0.628946220000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.673899400000000, 0.750000000000000, 0.965589790000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.326100600000000, 0.250000000000000, 0.034410210000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.826100600000000, 0.250000000000000, 0.465589790000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.173899400000000, 0.750000000000000, 0.534410210000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.420104060000000, 0.488971380000000, 0.321261620000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.579895940000000, 0.988971380000000, 0.678738380000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.079895940000000, 0.511028620000000, 0.821261620000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.920104060000000, 0.011028620000000, 0.178738380000000 ] mass: 18.998403 - symbol: Ba # 21 coordinates: [ 0.187503500000000, 0.750000000000000, 0.153713630000000 ] mass: 137.327000 - symbol: Ba # 22 coordinates: [ 0.812496500000000, 0.250000000000000, 0.846286370000000 ] mass: 137.327000 - symbol: Ba # 23 coordinates: [ 0.312496500000000, 0.250000000000000, 0.653713630000000 ] mass: 137.327000 - symbol: Ba # 24 coordinates: [ 0.687503500000000, 0.750000000000000, 0.346286370000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.112894544616564, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.189932999823774, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.142222642341587 ] # c*unit_cell: lattice: - [ 8.857823939999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.265014510000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.031229230000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.553485510000000, 0.750000000000000, 0.806903610000000 ] mass: 9.012182 reduced_to: 1 - 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symbol: F # 20 coordinates: [ 0.920104060000000, 0.011028620000000, 0.178738380000000 ] mass: 18.998403 reduced_to: 20 - symbol: Ba # 21 coordinates: [ 0.187503500000000, 0.750000000000000, 0.153713630000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 22 coordinates: [ 0.812496500000000, 0.250000000000000, 0.846286370000000 ] mass: 137.327000 reduced_to: 22 - symbol: Ba # 23 coordinates: [ 0.312496500000000, 0.250000000000000, 0.653713630000000 ] mass: 137.327000 reduced_to: 23 - symbol: Ba # 24 coordinates: [ 0.687503500000000, 0.750000000000000, 0.346286370000000 ] mass: 137.327000 reduced_to: 24supercell: lattice: - [ 8.857823939999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.530029020000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.062458460000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.553485510000000, 0.375000000000000, 0.403451805000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.553485510000000, 0.875000000000000, 0.403451805000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 3 coordinates: [ 0.553485510000000, 0.375000000000000, 0.903451805000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 4 coordinates: [ 0.553485510000000, 0.875000000000000, 0.903451805000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 5 coordinates: [ 0.053485510000000, 0.375000000000000, 0.346548195000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 6 coordinates: [ 0.053485510000000, 0.875000000000000, 0.346548195000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 7 coordinates: [ 0.053485510000000, 0.375000000000000, 0.846548195000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 8 coordinates: [ 0.053485510000000, 0.875000000000000, 0.846548195000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 9 coordinates: [ 0.946514490000000, 0.125000000000000, 0.153451805000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 10 coordinates: [ 0.946514490000000, 0.625000000000000, 0.153451805000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 11 coordinates: [ 0.946514490000000, 0.125000000000000, 0.653451805000000 ] mass: 9.012182 reduced_to: 9 - 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symbol: F # 57 coordinates: [ 0.826100600000000, 0.125000000000000, 0.232794895000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.826100600000000, 0.625000000000000, 0.232794895000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 59 coordinates: [ 0.826100600000000, 0.125000000000000, 0.732794895000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 60 coordinates: [ 0.826100600000000, 0.625000000000000, 0.732794895000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 61 coordinates: [ 0.173899400000000, 0.375000000000000, 0.267205105000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.173899400000000, 0.875000000000000, 0.267205105000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 63 coordinates: [ 0.173899400000000, 0.375000000000000, 0.767205105000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 64 coordinates: [ 0.173899400000000, 0.875000000000000, 0.767205105000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 65 coordinates: [ 0.420104060000000, 0.244485690000000, 0.160630810000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.420104060000000, 0.744485690000000, 0.160630810000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 67 coordinates: [ 0.420104060000000, 0.244485690000000, 0.660630810000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 68 coordinates: [ 0.420104060000000, 0.744485690000000, 0.660630810000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 69 coordinates: [ 0.579895940000000, 0.494485690000000, 0.339369190000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 70 coordinates: [ 0.579895940000000, 0.994485690000000, 0.339369190000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 71 coordinates: [ 0.579895940000000, 0.494485690000000, 0.839369190000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 72 coordinates: [ 0.579895940000000, 0.994485690000000, 0.839369190000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 73 coordinates: [ 0.079895940000000, 0.255514310000000, 0.410630810000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 74 coordinates: [ 0.079895940000000, 0.755514310000000, 0.410630810000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 75 coordinates: [ 0.079895940000000, 0.255514310000000, 0.910630810000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 76 coordinates: [ 0.079895940000000, 0.755514310000000, 0.910630810000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 77 coordinates: [ 0.920104060000000, 0.005514310000000, 0.089369190000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 78 coordinates: [ 0.920104060000000, 0.505514310000000, 0.089369190000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 79 coordinates: [ 0.920104060000000, 0.005514310000000, 0.589369190000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 80 coordinates: [ 0.920104060000000, 0.505514310000000, 0.589369190000000 ] mass: 18.998403 reduced_to: 77 - symbol: Ba # 81 coordinates: [ 0.187503500000000, 0.375000000000000, 0.076856815000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 82 coordinates: [ 0.187503500000000, 0.875000000000000, 0.076856815000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 83 coordinates: [ 0.187503500000000, 0.375000000000000, 0.576856815000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 84 coordinates: [ 0.187503500000000, 0.875000000000000, 0.576856815000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 85 coordinates: [ 0.812496500000000, 0.125000000000000, 0.423143185000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 86 coordinates: [ 0.812496500000000, 0.625000000000000, 0.423143185000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 87 coordinates: [ 0.812496500000000, 0.125000000000000, 0.923143185000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 88 coordinates: [ 0.812496500000000, 0.625000000000000, 0.923143185000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 89 coordinates: [ 0.312496500000000, 0.125000000000000, 0.326856815000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 90 coordinates: [ 0.312496500000000, 0.625000000000000, 0.326856815000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 91 coordinates: [ 0.312496500000000, 0.125000000000000, 0.826856815000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 92 coordinates: [ 0.312496500000000, 0.625000000000000, 0.826856815000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 93 coordinates: [ 0.687503500000000, 0.375000000000000, 0.173143185000000 ] mass: 137.327000 reduced_to: 93 - symbol: Ba # 94 coordinates: [ 0.687503500000000, 0.875000000000000, 0.173143185000000 ] mass: 137.327000 reduced_to: 93 - symbol: Ba # 95 coordinates: [ 0.687503500000000, 0.375000000000000, 0.673143185000000 ] mass: 137.327000 reduced_to: 93 - symbol: Ba # 96 coordinates: [ 0.687503500000000, 0.875000000000000, 0.673143185000000 ] mass: 137.327000 reduced_to: 93born_effective_charge:- # 1 (Be) - [ 1.865093000000000, 0.000000000000000, -0.000623760000000 ] - [ 0.000000000000000, 1.747906420000000, 0.000000000000000 ] - [ 0.018859680000000, 0.000000000000000, 1.721544970000000 ]- # 2 (Be) - [ 1.865093000000000, 0.000000000000000, 0.000623760000000 ] - [ 0.000000000000000, 1.747906420000000, 0.000000000000000 ] - [ -0.018859680000000, 0.000000000000000, 1.721544970000000 ]- # 3 (Be) - [ 1.865093000000000, 0.000000000000000, 0.000623760000000 ] - [ 0.000000000000000, 1.747906420000000, 0.000000000000000 ] - [ -0.018859680000000, 0.000000000000000, 1.721544970000000 ]- # 4 (Be) - [ 1.865093000000000, 0.000000000000000, -0.000623760000000 ] - [ 0.000000000000000, 1.747906420000000, 0.000000000000000 ] - [ 0.018859680000000, 0.000000000000000, 1.721544970000000 ]- # 5 (F) - [ -1.124237650000000, 0.001462110000000, -0.000981340000000 ] - [ 0.008201610000000, -1.177802550000000, -0.058966160000000 ] - [ 0.005070850000000, -0.074428410000000, -1.058070940000000 ]- # 6 (F) - [ -1.124237650000000, -0.001462110000000, 0.000981340000000 ] - [ -0.008201610000000, -1.177802550000000, -0.058966160000000 ] - [ -0.005070850000000, -0.074428410000000, -1.058070940000000 ]- # 7 (F) - [ -1.124237650000000, 0.001462110000000, 0.000981340000000 ] - [ 0.008201610000000, -1.177802550000000, 0.058966160000000 ] - [ -0.005070850000000, 0.074428410000000, -1.058070940000000 ]- # 8 (F) - [ -1.124237650000000, -0.001462110000000, -0.000981340000000 ] - [ -0.008201610000000, -1.177802550000000, 0.058966160000000 ] - 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