# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e2c51372-5068-4b57-a8d5-1a16f188b071/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 N2 / P2_13 (198) / materials id 154](https://mdr.nims.go.jp/datasets/6cb9cf1a-f4e0-4056-abec-13df4078fe72) ## 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: "P2_13" number: 198 Hall_symbol: "P 2ac 2ab 3"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.786312890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.786312890000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.786312890000000 ] # c points: - symbol: N # 1 coordinates: [ 0.055504470000000, 0.055504470000000, 0.055504470000000 ] mass: 14.006700 - symbol: N # 2 coordinates: [ 0.444495530000000, 0.944495530000000, 0.555504470000000 ] mass: 14.006700 - symbol: N # 3 coordinates: [ 0.555504470000000, 0.444495530000000, 0.944495530000000 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.944495530000000, 0.555504470000000, 0.444495530000000 ] mass: 14.006700 - symbol: N # 5 coordinates: [ 0.944613670000000, 0.944613670000000, 0.944613670000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.555386330000000, 0.055386330000000, 0.444613670000000 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.444613670000000, 0.555386330000000, 0.055386330000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.055386330000000, 0.444613670000000, 0.555386330000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.172821625620733, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.172821625620733, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.172821625620733 ] # c*unit_cell: lattice: - [ 5.786312890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.786312890000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.786312890000000 ] # c points: - symbol: N # 1 coordinates: [ 0.055504470000000, 0.055504470000000, 0.055504470000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.444495530000000, 0.944495530000000, 0.555504470000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.555504470000000, 0.444495530000000, 0.944495530000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.944495530000000, 0.555504470000000, 0.444495530000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.944613670000000, 0.944613670000000, 0.944613670000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.555386330000000, 0.055386330000000, 0.444613670000000 ] mass: 14.006700 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.444613670000000, 0.555386330000000, 0.055386330000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.055386330000000, 0.444613670000000, 0.555386330000000 ] mass: 14.006700 reduced_to: 8supercell: lattice: - [ 11.572625779999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.572625779999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.572625779999999 ] # c points: - symbol: N # 1 coordinates: [ 0.027752235000000, 0.027752235000000, 0.027752235000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.527752235000000, 0.027752235000000, 0.027752235000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.027752235000000, 0.527752235000000, 0.027752235000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 4 coordinates: [ 0.527752235000000, 0.527752235000000, 0.027752235000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 5 coordinates: [ 0.027752235000000, 0.027752235000000, 0.527752235000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 6 coordinates: [ 0.527752235000000, 0.027752235000000, 0.527752235000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 7 coordinates: [ 0.027752235000000, 0.527752235000000, 0.527752235000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 8 coordinates: [ 0.527752235000000, 0.527752235000000, 0.527752235000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 9 coordinates: [ 0.222247765000000, 0.472247765000000, 0.277752235000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.722247765000000, 0.472247765000000, 0.277752235000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 11 coordinates: [ 0.222247765000000, 0.972247765000000, 0.277752235000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 12 coordinates: [ 0.722247765000000, 0.972247765000000, 0.277752235000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 13 coordinates: [ 0.222247765000000, 0.472247765000000, 0.777752235000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 14 coordinates: [ 0.722247765000000, 0.472247765000000, 0.777752235000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 15 coordinates: [ 0.222247765000000, 0.972247765000000, 0.777752235000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 16 coordinates: [ 0.722247765000000, 0.972247765000000, 0.777752235000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 17 coordinates: [ 0.277752235000000, 0.222247765000000, 0.472247765000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.777752235000000, 0.222247765000000, 0.472247765000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 19 coordinates: [ 0.277752235000000, 0.722247765000000, 0.472247765000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 20 coordinates: [ 0.777752235000000, 0.722247765000000, 0.472247765000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 21 coordinates: [ 0.277752235000000, 0.222247765000000, 0.972247765000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 22 coordinates: [ 0.777752235000000, 0.222247765000000, 0.972247765000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 23 coordinates: [ 0.277752235000000, 0.722247765000000, 0.972247765000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 24 coordinates: [ 0.777752235000000, 0.722247765000000, 0.972247765000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 25 coordinates: [ 0.472247765000000, 0.277752235000000, 0.222247765000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 26 coordinates: [ 0.972247765000000, 0.277752235000000, 0.222247765000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 27 coordinates: [ 0.472247765000000, 0.777752235000000, 0.222247765000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 28 coordinates: [ 0.972247765000000, 0.777752235000000, 0.222247765000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 29 coordinates: [ 0.472247765000000, 0.277752235000000, 0.722247765000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 30 coordinates: [ 0.972247765000000, 0.277752235000000, 0.722247765000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 31 coordinates: [ 0.472247765000000, 0.777752235000000, 0.722247765000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 32 coordinates: [ 0.972247765000000, 0.777752235000000, 0.722247765000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 33 coordinates: [ 0.472306835000000, 0.472306835000000, 0.472306835000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 34 coordinates: [ 0.972306835000000, 0.472306835000000, 0.472306835000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 35 coordinates: [ 0.472306835000000, 0.972306835000000, 0.472306835000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 36 coordinates: [ 0.972306835000000, 0.972306835000000, 0.472306835000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 37 coordinates: [ 0.472306835000000, 0.472306835000000, 0.972306835000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 38 coordinates: [ 0.972306835000000, 0.472306835000000, 0.972306835000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 39 coordinates: [ 0.472306835000000, 0.972306835000000, 0.972306835000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 40 coordinates: [ 0.972306835000000, 0.972306835000000, 0.972306835000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 41 coordinates: [ 0.277693165000000, 0.027693165000000, 0.222306835000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 42 coordinates: [ 0.777693165000000, 0.027693165000000, 0.222306835000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 43 coordinates: [ 0.277693165000000, 0.527693165000000, 0.222306835000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 44 coordinates: [ 0.777693165000000, 0.527693165000000, 0.222306835000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 45 coordinates: [ 0.277693165000000, 0.027693165000000, 0.722306835000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 46 coordinates: [ 0.777693165000000, 0.027693165000000, 0.722306835000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 47 coordinates: [ 0.277693165000000, 0.527693165000000, 0.722306835000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 48 coordinates: [ 0.777693165000000, 0.527693165000000, 0.722306835000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 49 coordinates: [ 0.222306835000000, 0.277693165000000, 0.027693165000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 50 coordinates: [ 0.722306835000000, 0.277693165000000, 0.027693165000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 51 coordinates: [ 0.222306835000000, 0.777693165000000, 0.027693165000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 52 coordinates: [ 0.722306835000000, 0.777693165000000, 0.027693165000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 53 coordinates: [ 0.222306835000000, 0.277693165000000, 0.527693165000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 54 coordinates: [ 0.722306835000000, 0.277693165000000, 0.527693165000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 55 coordinates: [ 0.222306835000000, 0.777693165000000, 0.527693165000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 56 coordinates: [ 0.722306835000000, 0.777693165000000, 0.527693165000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 57 coordinates: [ 0.027693165000000, 0.222306835000000, 0.277693165000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 58 coordinates: [ 0.527693165000000, 0.222306835000000, 0.277693165000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 59 coordinates: [ 0.027693165000000, 0.722306835000000, 0.277693165000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 60 coordinates: [ 0.527693165000000, 0.722306835000000, 0.277693165000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 61 coordinates: [ 0.027693165000000, 0.222306835000000, 0.777693165000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 62 coordinates: [ 0.527693165000000, 0.222306835000000, 0.777693165000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 63 coordinates: [ 0.027693165000000, 0.722306835000000, 0.777693165000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 64 coordinates: [ 0.527693165000000, 0.722306835000000, 0.777693165000000 ] mass: 14.006700 reduced_to: 57born_effective_charge:- # 1 (N) - [ -0.000012940000000, -0.005533130000000, -0.003524990000000 ] - [ -0.003524990000000, -0.000012940000000, -0.005533130000000 ] - [ -0.005533130000000, -0.003524990000000, -0.000012940000000 ]- # 2 (N) - [ -0.000012940000000, -0.005533130000000, 0.003524990000000 ] - [ -0.003524990000000, -0.000012940000000, 0.005533130000000 ] - [ 0.005533130000000, 0.003524990000000, -0.000012940000000 ]- # 3 (N) - 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