# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/29e10e45-36d1-4c5a-a55b-b796debbbece/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 Na6ZnS4 / P6_3mc (186) / materials id 8389](https://mdr.nims.go.jp/datasets/158fe9b6-fad4-4895-bec5-796f1b413dff) ## 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: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.868796420000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.434398210000000, 7.680602990000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.824143800000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.147430370000000, 0.852569630000000, 0.539781170000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.294860730000000, 0.147430370000000, 0.039781170000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.852569630000000, 0.705139270000000, 0.039781170000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.147430370000000, 0.294860730000000, 0.539781170000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.705139270000000, 0.852569630000000, 0.539781170000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.852569630000000, 0.147430370000000, 0.039781170000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.529877590000000, 0.470122410000000, 0.365158710000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.059755180000000, 0.529877590000000, 0.865158710000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.470122410000000, 0.940244820000000, 0.865158710000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.529877590000000, 0.059755180000000, 0.365158710000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.940244820000000, 0.470122410000000, 0.365158710000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.470122410000000, 0.529877590000000, 0.865158710000000 ] mass: 22.989769 - symbol: S # 13 coordinates: [ 0.811851660000000, 0.188148340000000, 0.641285660000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.623703340000000, 0.811851660000000, 0.141285660000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.592890770000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.092890770000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.188148340000000, 0.811851660000000, 0.141285660000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.376296660000000, 0.188148340000000, 0.641285660000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.811851660000000, 0.623703340000000, 0.641285660000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.188148340000000, 0.376296660000000, 0.141285660000000 ] mass: 32.065000 - symbol: Zn # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.747932590000000 ] mass: 65.380000 - symbol: Zn # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.247932590000000 ] mass: 65.380000 reciprocal_lattice: # without 2pi - [ 0.112754871421437, 0.065099055458405, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.130198110916810, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.146538529859233 ] # c*unit_cell: lattice: - [ 8.868796420000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.434398210000000, 7.680602990000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.824143800000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.147430370000000, 0.852569630000000, 0.539781170000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.294860730000000, 0.147430370000000, 0.039781170000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.852569630000000, 0.705139270000000, 0.039781170000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.147430370000000, 0.294860730000000, 0.539781170000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.705139270000000, 0.852569630000000, 0.539781170000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.852569630000000, 0.147430370000000, 0.039781170000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.529877590000000, 0.470122410000000, 0.365158710000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.059755180000000, 0.529877590000000, 0.865158710000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.470122410000000, 0.940244820000000, 0.865158710000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.529877590000000, 0.059755180000000, 0.365158710000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.940244820000000, 0.470122410000000, 0.365158710000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.470122410000000, 0.529877590000000, 0.865158710000000 ] mass: 22.989769 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.811851660000000, 0.188148340000000, 0.641285660000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.623703340000000, 0.811851660000000, 0.141285660000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.592890770000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.092890770000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.188148340000000, 0.811851660000000, 0.141285660000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.376296660000000, 0.188148340000000, 0.641285660000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.811851660000000, 0.623703340000000, 0.641285660000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.188148340000000, 0.376296660000000, 0.141285660000000 ] mass: 32.065000 reduced_to: 20 - symbol: Zn # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.747932590000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.247932590000000 ] mass: 65.380000 reduced_to: 22supercell: lattice: - [ 8.868796420000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.434398210000000, 7.680602990000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.648287600000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.147430370000000, 0.852569630000000, 0.269890585000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.147430370000000, 0.852569630000000, 0.769890585000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.294860730000000, 0.147430370000000, 0.019890585000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.294860730000000, 0.147430370000000, 0.519890585000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.852569630000000, 0.705139270000000, 0.019890585000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.852569630000000, 0.705139270000000, 0.519890585000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.147430370000000, 0.294860730000000, 0.269890585000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.147430370000000, 0.294860730000000, 0.769890585000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.705139270000000, 0.852569630000000, 0.269890585000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.705139270000000, 0.852569630000000, 0.769890585000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.852569630000000, 0.147430370000000, 0.019890585000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.852569630000000, 0.147430370000000, 0.519890585000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.529877590000000, 0.470122410000000, 0.182579355000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.529877590000000, 0.470122410000000, 0.682579355000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.059755180000000, 0.529877590000000, 0.432579355000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.059755180000000, 0.529877590000000, 0.932579355000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 17 coordinates: [ 0.470122410000000, 0.940244820000000, 0.432579355000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.470122410000000, 0.940244820000000, 0.932579355000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.529877590000000, 0.059755180000000, 0.182579355000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.529877590000000, 0.059755180000000, 0.682579355000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.940244820000000, 0.470122410000000, 0.182579355000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.940244820000000, 0.470122410000000, 0.682579355000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.470122410000000, 0.529877590000000, 0.432579355000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.470122410000000, 0.529877590000000, 0.932579355000000 ] mass: 22.989769 reduced_to: 23 - symbol: S # 25 coordinates: [ 0.811851660000000, 0.188148340000000, 0.320642830000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.811851660000000, 0.188148340000000, 0.820642830000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.623703340000000, 0.811851660000000, 0.070642830000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.623703340000000, 0.811851660000000, 0.570642830000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.296445385000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.796445385000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.046445385000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.666666670000000, 0.333333330000000, 0.546445385000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 33 coordinates: [ 0.188148340000000, 0.811851660000000, 0.070642830000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.188148340000000, 0.811851660000000, 0.570642830000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.376296660000000, 0.188148340000000, 0.320642830000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.376296660000000, 0.188148340000000, 0.820642830000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 37 coordinates: [ 0.811851660000000, 0.623703340000000, 0.320642830000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.811851660000000, 0.623703340000000, 0.820642830000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.188148340000000, 0.376296660000000, 0.070642830000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.188148340000000, 0.376296660000000, 0.570642830000000 ] mass: 32.065000 reduced_to: 39 - symbol: Zn # 41 coordinates: [ 0.666666670000000, 0.333333330000000, 0.373966295000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.873966295000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 43 coordinates: [ 0.333333330000000, 0.666666670000000, 0.123966295000000 ] mass: 65.380000 reduced_to: 43 - symbol: Zn # 44 coordinates: [ 0.333333330000000, 0.666666670000000, 0.623966295000000 ] mass: 65.380000 reduced_to: 43born_effective_charge:- # 1 (Na) - [ 0.988107050000000, 0.138314750000000, -0.060864710000000 ] - [ 0.138314750000000, 1.147819170000000, 0.035140260000000 ] - [ -0.141101320000000, 0.081464880000000, 0.970960060000000 ]- # 2 (Na) - [ 0.988107052781906, -0.138314751220307, -0.060864712813145 ] - [ -0.138314751991962, 1.147819167218094, -0.035140255127490 ] - [ -0.141101315694651, -0.081464887457083, 0.970960060000000 ]- # 3 (Na) - [ 1.227675227218094, 0.000000001799048, 0.000000002813145 ] - [ 0.000000001413221, 0.908250992781906, 0.070280515127490 ] - [ -0.000000004305349, 0.162929767457083, 0.970960060000000 ]- # 4 (Na) - [ 1.227675227218094, 0.000000001799048, -0.000000002813145 ] - [ 0.000000001413221, 0.908250992781906, -0.070280515127490 ] - [ 0.000000004305349, -0.162929767457083, 0.970960060000000 ]- # 5 (Na) - [ 0.988107052781906, -0.138314751220307, 0.060864712813145 ] - [ -0.138314751991962, 1.147819167218094, 0.035140255127490 ] - [ 0.141101315694651, 0.081464887457083, 0.970960060000000 ]- # 6 (Na) - [ 0.988107050000000, 0.138314750000000, 0.060864710000000 ] - [ 0.138314750000000, 1.147819170000000, -0.035140260000000 ] - [ 0.141101320000000, -0.081464880000000, 0.970960060000000 ]- # 7 (Na) - [ 1.145971910000000, -0.218075030000000, 0.149510480000000 ] - [ -0.218075030000000, 0.894160560000000, -0.086319910000000 ] - [ 0.037341730000000, -0.021559260000000, 1.141121070000000 ]- # 8 (Na) - [ 1.145971913411054, 0.218075027422309, 0.149510474808122 ] - [ 0.218075028638946, 0.894160556588946, 0.086319918992597 ] - [ 0.037341731872835, 0.021559256756155, 1.141121070000000 ]- # 9 (Na) - [ 0.768254881588946, 0.000000001665214, 0.000000005191878 ] - [ 0.000000002273532, 1.271877588411054, -0.172639828992597 ] - [ -0.000000001872835, -0.043118516756155, 1.141121070000000 ]- # 10 (Na) - [ 0.768254881588946, 0.000000001665214, -0.000000005191878 ] - [ 0.000000002273532, 1.271877588411054, 0.172639828992597 ] - [ 0.000000001872835, 0.043118516756155, 1.141121070000000 ]- # 11 (Na) - [ 1.145971913411054, 0.218075027422309, -0.149510474808122 ] - [ 0.218075028638946, 0.894160556588946, -0.086319918992597 ] - [ -0.037341731872835, -0.021559256756155, 1.141121070000000 ]- # 12 (Na) - [ 1.145971910000000, -0.218075030000000, -0.149510480000000 ] - [ -0.218075030000000, 0.894160560000000, 0.086319910000000 ] - [ -0.037341730000000, 0.021559260000000, 1.141121070000000 ]- # 13 (S) - [ -2.103514040000000, 0.115366300000000, 0.205751910000000 ] - [ 0.115366300000000, -1.970300520000000, -0.118790920000000 ] - [ 0.174008850000000, -0.100464060000000, -1.849742650000000 ]- # 14 (S) - [ -2.103514046540617, -0.115366295901960, 0.205751909315439 ] - [ -0.115366296545586, -1.970300513459383, 0.118790921185694 ] - [ 0.174008853248673, 0.100464054373133, -1.849742650000000 ]- # 15 (S) - [ -1.725953390000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.725953390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.485907910000000 ]- # 16 (S) - [ -1.725953390000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.725953390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.485907910000000 ]- # 17 (S) - [ -2.103514040000000, 0.115366300000000, -0.205751910000000 ] - [ 0.115366300000000, -1.970300520000000, 0.118790920000000 ] - [ -0.174008850000000, 0.100464060000000, -1.849742650000000 ]- # 18 (S) - [ -2.103514046540617, -0.115366295901960, -0.205751909315439 ] - [ -0.115366296545586, -1.970300513459383, -0.118790921185694 ] - [ -0.174008853248673, -0.100464054373133, -1.849742650000000 ]- # 19 (S) - [ -1.903693753459383, -0.000000003615320, -0.000000000684561 ] - [ -0.000000003937134, -2.170120806540616, 0.237581841185694 ] - [ 0.000000003248673, 0.200928114373133, -1.849742650000000 ]- # 20 (S) - [ -1.903693753459383, -0.000000003615320, 0.000000000684561 ] - [ -0.000000003937134, -2.170120806540616, -0.237581841185694 ] - [ -0.000000003248673, -0.200928114373133, -1.849742650000000 ]- # 21 (Zn) - [ 1.572587200000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.572587200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.698892480000000 ]- # 22 (Zn) - [ 1.572587200000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.572587200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.698892480000000 ]dielectric_constant: - [ 4.026662720000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.026662720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.144958160000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0234732100000000, -0.0086950500000000, 0.0029406600000000 ] - [ 0.0003540300000000, -0.0001750200000000, -0.0006927000000000 ] - [ 0.0002238300000000, 0.0002096700000000, -0.0004839600000000 ] - [ 0.0002252700000000, 0.0000530000000000, -0.0006466000000000 ] - [ -0.0000067300000000, -0.0002116800000000, 0.0003497500000000 ] - [ 0.0001286300000000, -0.0002918800000000, -0.0017075100000000 ] - [ -0.0000171000000000, -0.0018678200000000, -0.0007516300000000 ] - [ -0.0000300600000000, 0.0003750200000000, -0.0006249600000000 ] - [ 0.0027909200000000, 0.0002645300000000, -0.0005957300000000 ] - [ -0.0003667200000000, -0.0001575700000000, -0.0006655800000000 ] - [ -0.0003631300000000, 0.0001335600000000, -0.0004788800000000 ] - [ -0.0003640800000000, 0.0001325200000000, -0.0007588400000000 ] - [ 0.0012326100000000, 0.0000597200000000, 0.0000344200000000 ] - [ 0.0003102100000000, -0.0001613500000000, -0.0002113800000000 ] - [ -0.0010741600000000, -0.0006270800000000, 0.0005803400000000 ] - [ 0.0002585600000000, 0.0000371500000000, -0.0001692100000000 ] - [ 0.0019956200000000, 0.0009579500000000, 0.0024748600000000 ] - [ 0.0001009600000000, -0.0002524700000000, -0.0001027900000000 ] - [ 0.0033832500000000, 0.0033609100000000, -0.0021926600000000 ] - [ 0.0000274800000000, 0.0003417800000000, -0.0002069200000000 ] - [ -0.0017903200000000, 0.0001449700000000, 0.0002968600000000 ] - [ -0.0003201300000000, -0.0002045000000000, -0.0001918200000000 ] - [ 0.0008698500000000, 0.0001868700000000, 0.0003185100000000 ] - [ -0.0002018500000000, 0.0001613400000000, -0.0000856400000000 ] - [ 0.0010599700000000, -0.0011875400000000, 0.0003928300000000 ] - [ 0.0014017300000000, -0.0007424200000000, 0.0005427100000000 ] - [ 0.0003079700000000, 0.0004875400000000, 0.0006271000000000 ] - [ 0.0008855000000000, 0.0006671900000000, 0.0004513900000000 ] - [ 0.0045267000000000, -0.0017358100000000, 0.0015109700000000 ] - [ -0.0000711000000000, -0.0000562100000000, 0.0001033700000000 ] - [ -0.0000401700000000, -0.0002338700000000, -0.0002981400000000 ] - [ -0.0000733200000000, -0.0005854100000000, 0.0009126600000000 ] - 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