# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/46514683-9176-4d5e-b738-6b9bc233b817/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 LiGaAs2O7 / C2 (5) / materials id 545346](https://mdr.nims.go.jp/datasets/fc91253f-2eb0-4d32-aa37-48990544bdd7) ## 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: "C2" number: 5 Hall_symbol: "C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Li # 60 coordinates: [ 0.750000000000000, 0.250951480000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 57 - symbol: Li # 61 coordinates: [ 0.000000000000000, 0.750951480000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 57 - symbol: Li # 62 coordinates: [ 0.500000000000000, 0.750951480000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 57 - symbol: Li # 63 coordinates: [ 0.000000000000000, 0.750951480000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 57 - symbol: Li # 64 coordinates: [ 0.500000000000000, 0.750951480000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 57 - symbol: Ga # 65 coordinates: [ 0.250000000000000, 0.874634950000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 66 coordinates: [ 0.750000000000000, 0.874634950000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 67 coordinates: [ 0.250000000000000, 0.874634950000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 68 coordinates: [ 0.750000000000000, 0.874634950000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 69 coordinates: [ 0.000000000000000, 0.374634950000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 70 coordinates: [ 0.500000000000000, 0.374634950000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 71 coordinates: [ 0.000000000000000, 0.374634950000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 72 coordinates: [ 0.500000000000000, 0.374634950000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 65 - symbol: As # 73 coordinates: [ 0.391121420000000, 0.036447080000000, 0.046985760000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 74 coordinates: [ 0.891121420000000, 0.036447080000000, 0.046985760000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 75 coordinates: [ 0.391121420000000, 0.036447080000000, 0.546985760000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 76 coordinates: [ 0.891121420000000, 0.036447080000000, 0.546985760000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 77 coordinates: [ 0.108878580000000, 0.036447080000000, 0.453014240000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 78 coordinates: [ 0.608878580000000, 0.036447080000000, 0.453014240000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 79 coordinates: [ 0.108878580000000, 0.036447080000000, 0.953014240000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 80 coordinates: [ 0.608878580000000, 0.036447080000000, 0.953014240000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 81 coordinates: [ 0.141121420000000, 0.536447080000000, 0.046985760000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 82 coordinates: [ 0.641121420000000, 0.536447080000000, 0.046985760000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 83 coordinates: [ 0.141121420000000, 0.536447080000000, 0.546985760000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 84 coordinates: [ 0.641121420000000, 0.536447080000000, 0.546985760000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 85 coordinates: [ 0.358878580000000, 0.536447080000000, 0.453014240000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 86 coordinates: [ 0.858878580000000, 0.536447080000000, 0.453014240000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 87 coordinates: [ 0.358878580000000, 0.536447080000000, 0.953014240000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 88 coordinates: [ 0.858878580000000, 0.536447080000000, 0.953014240000000 ] mass: 74.921600 reduced_to: 77born_effective_charge:- # 1 (O) - [ -1.930625290000000, -0.289163220000000, 0.459622460000000 ] - [ -0.318946730000000, -1.579845390000000, 0.418446320000000 ] - [ 0.360946940000000, 0.437581470000000, -1.646427590000000 ]- # 2 (O) - [ -1.930625290000000, 0.289163220000000, 0.459622460000000 ] - [ 0.318946730000000, -1.579845390000000, -0.418446320000000 ] - [ 0.360946940000000, -0.437581470000000, -1.646427590000000 ]- # 3 (O) - [ -1.276092060000000, 0.297913720000000, -0.195907050000000 ] - [ 0.370778980000000, -2.462321070000000, 0.729904050000000 ] - [ -0.224063540000000, 0.804674710000000, -1.611170580000000 ]- # 4 (O) - [ -1.276092060000000, -0.297913720000000, -0.195907050000000 ] - [ -0.370778980000000, -2.462321070000000, -0.729904050000000 ] - [ -0.224063540000000, -0.804674710000000, -1.611170580000000 ]- # 5 (O) - [ -1.713087870000000, 0.040748200000000, -0.525157390000000 ] - [ 0.120981070000000, -1.431467550000000, 0.230257110000000 ] - [ -0.432771000000000, 0.232295620000000, -2.207820660000000 ]- # 6 (O) - [ -1.713087870000000, -0.040748200000000, -0.525157390000000 ] - [ -0.120981070000000, -1.431467550000000, -0.230257110000000 ] - [ -0.432771000000000, -0.232295620000000, -2.207820660000000 ]- # 7 (O) - [ -3.343905520000000, -0.000000000000000, 0.651182430000000 ] - [ -0.000000000000000, -1.119175540000000, 0.000000000000000 ] - [ 0.637463450000000, 0.000000000000000, -1.155770550000000 ]- # 8 (Li) - [ 1.066410250000000, -0.000000000000000, 0.078799690000000 ] - [ -0.000000000000000, 1.281898540000000, 0.000000000000000 ] - [ 0.159068740000000, 0.000000000000000, 1.212058090000000 ]- # 9 (Ga) - [ 3.455202930000000, -0.000000000000000, 0.199606910000000 ] - [ -0.000000000000000, 3.545463890000000, 0.000000000000000 ] - 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