# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9a9fe345-148e-4d63-8d9b-b684864951e1/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 Na6ZnO4 / P6_3mc (186) / materials id 7664](https://mdr.nims.go.jp/datasets/54f72b2e-9c20-4b94-a0c1-4e01a6075e5a) ## 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: - [ 7.563769080000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.781884550000000, 6.550416170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.841747110000000 ] # c points: - symbol: O # 1 coordinates: [ 0.188858150000000, 0.377716290000000, 0.643285430000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.377716290000000, 0.188858150000000, 0.143285430000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.093910930000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.593910930000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.811141850000000, 0.622283710000000, 0.143285430000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.622283710000000, 0.811141850000000, 0.643285430000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.188858150000000, 0.811141850000000, 0.643285430000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.811141850000000, 0.188858150000000, 0.143285430000000 ] mass: 15.999400 - symbol: Na # 9 coordinates: [ 0.926232080000000, 0.463116040000000, 0.864818240000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.463116040000000, 0.926232080000000, 0.364818240000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.142090380000000, 0.284180760000000, 0.033095040000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.284180760000000, 0.142090380000000, 0.533095040000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.857909620000000, 0.142090380000000, 0.533095040000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.142090380000000, 0.857909620000000, 0.033095040000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.715819240000000, 0.857909620000000, 0.033095040000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.857909620000000, 0.715819240000000, 0.533095040000000 ] mass: 22.989769 - symbol: Na # 17 coordinates: [ 0.536883960000000, 0.073767920000000, 0.864818240000000 ] mass: 22.989769 - symbol: Na # 18 coordinates: [ 0.073767920000000, 0.536883960000000, 0.364818240000000 ] mass: 22.989769 - symbol: Na # 19 coordinates: [ 0.463116040000000, 0.536883960000000, 0.364818240000000 ] mass: 22.989769 - symbol: Na # 20 coordinates: [ 0.536883960000000, 0.463116040000000, 0.864818240000000 ] mass: 22.989769 - symbol: Zn # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.256492930000000 ] mass: 65.380000 - symbol: Zn # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.756492930000000 ] mass: 65.380000 reciprocal_lattice: # without 2pi - [ 0.132209218634686, 0.076331028189021, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.152662055974376, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.171181665547997 ] # c*unit_cell: lattice: - [ 7.563769080000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.781884550000000, 6.550416170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.841747110000000 ] # c points: - symbol: O # 1 coordinates: [ 0.188858150000000, 0.377716290000000, 0.643285430000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.377716290000000, 0.188858150000000, 0.143285430000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.093910930000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.593910930000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.811141850000000, 0.622283710000000, 0.143285430000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.622283710000000, 0.811141850000000, 0.643285430000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.188858150000000, 0.811141850000000, 0.643285430000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.811141850000000, 0.188858150000000, 0.143285430000000 ] mass: 15.999400 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.926232080000000, 0.463116040000000, 0.864818240000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.463116040000000, 0.926232080000000, 0.364818240000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.142090380000000, 0.284180760000000, 0.033095040000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.284180760000000, 0.142090380000000, 0.533095040000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.857909620000000, 0.142090380000000, 0.533095040000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.142090380000000, 0.857909620000000, 0.033095040000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.715819240000000, 0.857909620000000, 0.033095040000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.857909620000000, 0.715819240000000, 0.533095040000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.536883960000000, 0.073767920000000, 0.864818240000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.073767920000000, 0.536883960000000, 0.364818240000000 ] mass: 22.989769 reduced_to: 18 - symbol: Na # 19 coordinates: [ 0.463116040000000, 0.536883960000000, 0.364818240000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.536883960000000, 0.463116040000000, 0.864818240000000 ] mass: 22.989769 reduced_to: 20 - symbol: Zn # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.256492930000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.756492930000000 ] mass: 65.380000 reduced_to: 22supercell: lattice: - [ 7.563769080000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.781884550000000, 6.550416170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.683494220000000 ] # c points: - symbol: O # 1 coordinates: [ 0.188858150000000, 0.377716290000000, 0.321642715000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.188858150000000, 0.377716290000000, 0.821642715000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.377716290000000, 0.188858150000000, 0.071642715000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.377716290000000, 0.188858150000000, 0.571642715000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.046955465000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.546955465000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.296955465000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.796955465000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.811141850000000, 0.622283710000000, 0.071642715000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.811141850000000, 0.622283710000000, 0.571642715000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.622283710000000, 0.811141850000000, 0.321642715000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.622283710000000, 0.811141850000000, 0.821642715000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 13 coordinates: [ 0.188858150000000, 0.811141850000000, 0.321642715000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.188858150000000, 0.811141850000000, 0.821642715000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.811141850000000, 0.188858150000000, 0.071642715000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.811141850000000, 0.188858150000000, 0.571642715000000 ] mass: 15.999400 reduced_to: 15 - symbol: Na # 17 coordinates: [ 0.926232080000000, 0.463116040000000, 0.432409120000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.926232080000000, 0.463116040000000, 0.932409120000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.463116040000000, 0.926232080000000, 0.182409120000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.463116040000000, 0.926232080000000, 0.682409120000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.142090380000000, 0.284180760000000, 0.016547520000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.142090380000000, 0.284180760000000, 0.516547520000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.284180760000000, 0.142090380000000, 0.266547520000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.284180760000000, 0.142090380000000, 0.766547520000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 25 coordinates: [ 0.857909620000000, 0.142090380000000, 0.266547520000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.857909620000000, 0.142090380000000, 0.766547520000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.142090380000000, 0.857909620000000, 0.016547520000000 ] mass: 22.989769 reduced_to: 27 - symbol: Na # 28 coordinates: [ 0.142090380000000, 0.857909620000000, 0.516547520000000 ] mass: 22.989769 reduced_to: 27 - symbol: Na # 29 coordinates: [ 0.715819240000000, 0.857909620000000, 0.016547520000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.715819240000000, 0.857909620000000, 0.516547520000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 31 coordinates: [ 0.857909620000000, 0.715819240000000, 0.266547520000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 32 coordinates: [ 0.857909620000000, 0.715819240000000, 0.766547520000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 33 coordinates: [ 0.536883960000000, 0.073767920000000, 0.432409120000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 34 coordinates: [ 0.536883960000000, 0.073767920000000, 0.932409120000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 35 coordinates: [ 0.073767920000000, 0.536883960000000, 0.182409120000000 ] mass: 22.989769 reduced_to: 35 - symbol: Na # 36 coordinates: [ 0.073767920000000, 0.536883960000000, 0.682409120000000 ] mass: 22.989769 reduced_to: 35 - symbol: Na # 37 coordinates: [ 0.463116040000000, 0.536883960000000, 0.182409120000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.463116040000000, 0.536883960000000, 0.682409120000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 39 coordinates: [ 0.536883960000000, 0.463116040000000, 0.432409120000000 ] mass: 22.989769 reduced_to: 39 - symbol: Na # 40 coordinates: [ 0.536883960000000, 0.463116040000000, 0.932409120000000 ] mass: 22.989769 reduced_to: 39 - symbol: Zn # 41 coordinates: [ 0.666666670000000, 0.333333330000000, 0.128246465000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.628246465000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 43 coordinates: [ 0.333333330000000, 0.666666670000000, 0.378246465000000 ] mass: 65.380000 reduced_to: 43 - symbol: Zn # 44 coordinates: [ 0.333333330000000, 0.666666670000000, 0.878246465000000 ] mass: 65.380000 reduced_to: 43born_effective_charge:- # 1 (O) - [ -1.759647970000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.146758840000000, -0.211048830000000 ] - [ -0.000000000000000, -0.149772340000000, -1.732320450000000 ]- # 2 (O) - [ -2.049981122500000, -0.167623923265371, -0.182773648173244 ] - [ -0.167623924235724, -1.856425687500000, -0.105524415279026 ] - [ -0.129706651256699, -0.074886169801987, -1.732320450000000 ]- # 3 (O) - [ -1.614468590000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.614468590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.343424210000000 ]- # 4 (O) - [ -1.614468590000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.614468590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.343424210000000 ]- # 5 (O) - [ -1.759647970000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.146758840000000, 0.211048830000000 ] - [ 0.000000000000000, 0.149772340000000, -1.732320450000000 ]- # 6 (O) - [ -2.049981122500000, -0.167623923265371, 0.182773648173244 ] - [ -0.167623924235724, -1.856425687500000, 0.105524415279026 ] - [ 0.129706651256699, 0.074886169801987, -1.732320450000000 ]- # 7 (O) - [ -2.049981122500000, 0.167623924151828, -0.182773648173244 ] - [ 0.167623923349267, -1.856425687500000, 0.105524414720974 ] - [ -0.129706651256699, 0.074886170198013, -1.732320450000000 ]- # 8 (O) - [ -2.049981122500000, 0.167623924151828, 0.182773648173244 ] - [ 0.167623923349267, -1.856425687500000, -0.105524414720974 ] - [ 0.129706651256699, -0.074886170198013, -1.732320450000000 ]- # 9 (Na) - [ 1.014365100000000, 0.142495390000000, -0.072046700000000 ] - [ 0.142495390000000, 0.849825590000000, -0.041596180000000 ] - [ -0.043456230000000, -0.025089470000000, 1.002174640000000 ]- # 10 (Na) - [ 0.767555839837829, 0.000000003205566, -0.000000001523877 ] - [ 0.000000002380678, 1.096634850162171, -0.083192362419457 ] - [ 0.000000003450378, -0.050178934156452, 1.002174640000000 ]- # 11 (Na) - [ 1.030103440000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.944281250000000, -0.015682390000000 ] - [ -0.000000000000000, -0.080791650000000, 0.936780710000000 ]- # 12 (Na) - [ 0.965736797500000, -0.037162098266644, -0.013581348128656 ] - [ -0.037162098481771, 1.008647892500000, -0.007841195020734 ] - [ -0.069967621331171, -0.040395824893186, 0.936780710000000 ]- # 13 (Na) - [ 0.965736797500000, 0.037162098463171, 0.013581348128656 ] - [ 0.037162098285244, 1.008647892500000, -0.007841194979266 ] - [ 0.069967621331171, -0.040395825106814, 0.936780710000000 ]- # 14 (Na) - [ 0.965736797500000, 0.037162098463171, -0.013581348128656 ] - [ 0.037162098285244, 1.008647892500000, 0.007841194979266 ] - [ -0.069967621331171, 0.040395825106814, 0.936780710000000 ]- # 15 (Na) - [ 0.965736797500000, -0.037162098266644, 0.013581348128656 ] - [ -0.037162098481771, 1.008647892500000, 0.007841195020734 ] - [ 0.069967621331171, 0.040395824893186, 0.936780710000000 ]- # 16 (Na) - [ 1.030103440000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.944281250000000, 0.015682390000000 ] - [ 0.000000000000000, 0.080791650000000, 0.936780710000000 ]- # 17 (Na) - [ 0.767555839837829, 0.000000003205566, 0.000000001523877 ] - [ 0.000000002380678, 1.096634850162171, 0.083192362419457 ] - [ -0.000000003450378, 0.050178934156452, 1.002174640000000 ]- # 18 (Na) - [ 1.014365100000000, 0.142495390000000, 0.072046700000000 ] - [ 0.142495390000000, 0.849825590000000, 0.041596180000000 ] - [ 0.043456230000000, 0.025089470000000, 1.002174640000000 ]- # 19 (Na) - [ 1.014365095162171, -0.142495392721802, -0.072046698476123 ] - [ -0.142495392864441, 0.849825594837829, 0.041596182419457 ] - [ -0.043456233450378, 0.025089464156452, 1.002174640000000 ]- # 20 (Na) - [ 1.014365095162171, -0.142495392721802, 0.072046698476123 ] - [ -0.142495392864441, 0.849825594837829, -0.041596182419457 ] - [ 0.043456233450378, -0.025089464156452, 1.002174640000000 ]- # 21 (Zn) - [ 1.716215720000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.716215720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.723519520000000 ]- # 22 (Zn) - [ 1.716215720000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.716215720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.723519520000000 ]dielectric_constant: - [ 3.624856870000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.624856870000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.585168680000000 ]displacements:- atom: 1 displacement: [ -0.0050000000108541, 0.0086602540315777, 0.0000000000000000 ] forces: - [ 0.0206249600000000, -0.0834275600000000, -0.0169861700000000 ] - [ 0.0001041100000000, -0.0005442300000000, -0.0004670000000000 ] - [ -0.0022411100000000, 0.0006003900000000, 0.0017644500000000 ] - [ -0.0022365400000000, 0.0007874400000000, -0.0035792400000000 ] - [ 0.0005640400000000, 0.0001032400000000, -0.0014435200000000 ] - [ 0.0011923000000000, 0.0027029300000000, 0.0083598100000000 ] - [ -0.0055407900000000, -0.0013143900000000, 0.0003533100000000 ] - [ -0.0002709500000000, -0.0004029900000000, 0.0003036200000000 ] - [ -0.0005322000000000, -0.0009025400000000, -0.0011540200000000 ] - [ -0.0005306700000000, -0.0009061000000000, -0.0001770000000000 ] - [ 0.0076713500000000, 0.0071044500000000, -0.0016643300000000 ] - [ 0.0002217200000000, 0.0002101700000000, -0.0003725400000000 ] - [ -0.0100095100000000, 0.0149603900000000, -0.0018042800000000 ] - [ -0.0002751000000000, 0.0003896100000000, -0.0004096800000000 ] - [ 0.0004343100000000, -0.0002313000000000, -0.0000755400000000 ] - [ 0.0005931100000000, -0.0001373400000000, -0.0010059400000000 ] - [ 0.0025441800000000, 0.0024148900000000, -0.0019741600000000 ] - [ 0.0006292500000000, 0.0005312700000000, -0.0000078900000000 ] - [ -0.0000642400000000, -0.0013779900000000, 0.0010552800000000 ] - [ 0.0002148200000000, -0.0003290100000000, -0.0003739000000000 ] - [ -0.0005479300000000, 0.0004858700000000, -0.0010141400000000 ] - [ -0.0022529300000000, 0.0034540300000000, 0.0003724100000000 ] - [ -0.0070030000000000, 0.0070461900000000, 0.0031158700000000 ] - [ -0.0003426300000000, -0.0002387700000000, 0.0005826800000000 ] - [ -0.0004263500000000, 0.0036727200000000, 0.0012881000000000 ] - [ 0.0002356200000000, -0.0002612400000000, 0.0004789100000000 ] - [ -0.0000389400000000, -0.0005881200000000, 0.0007462300000000 ] - [ 0.0010105400000000, -0.0017113200000000, 0.0001729900000000 ] - [ 0.0000019500000000, -0.0002131700000000, 0.0005201500000000 ] - [ -0.0009754500000000, -0.0008864600000000, 0.0005341200000000 ] - [ 0.0009131700000000, -0.0005811100000000, 0.0007902900000000 ] - [ -0.0000546200000000, 0.0003016100000000, 0.0004129800000000 ] - 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