# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7feaaa91-abbc-40d2-99a9-550dda702be1/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 NdCuO2 / R-3m (166) / materials id 4886](https://mdr.nims.go.jp/datasets/4af1f0e3-8012-470d-bdd9-5cc1328086b0) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.856515596666668, 1.071859773333332, 5.637342119999993 ] # a - [ -1.856515593333331, 1.071859773333332, 5.637342119999993 ] # b - [ -0.000000003333331, -2.143719546666667, 5.637342119999993 ] # c points: - symbol: O # 1 coordinates: [ 0.106076520000000, 0.106076520000000, 0.106076520000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.893923480000000, 0.893923470000001, 0.893923480000000 ] mass: 15.999400 - symbol: Cu # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Nd # 4 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 144.242000 reciprocal_lattice: # without 2pi - [ 0.269321734407515, 0.155492976193600, 0.059129519947130 ] # a* - [ -0.269321734407515, 0.155492977031152, 0.059129519947130 ] # b* - [ 0.000000000000000, -0.310985953224752, 0.059129519947130 ] # c*unit_cell: lattice: - [ 3.713031190000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.856515590000000, 3.215579320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.912026359999999 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.106076520000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.227256810000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.439409860000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.560590140000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.772743190000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.893923480000000 ] mass: 15.999400 reduced_to: 2 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 7 - symbol: Nd # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 144.242000 reduced_to: 10 - symbol: Nd # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 10 - symbol: Nd # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 144.242000 reduced_to: 10supercell: lattice: - [ 11.139093570000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.569546770000001, 9.646737959999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.912026359999999 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.106076520000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.106076520000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.106076520000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: O # 49 coordinates: [ 0.000000000000000, 0.333333333333333, 0.893923480000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 50 coordinates: [ 0.333333333333333, 0.333333333333333, 0.893923480000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 51 coordinates: [ 0.666666666666667, 0.333333333333333, 0.893923480000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 52 coordinates: [ 0.000000000000000, 0.666666666666667, 0.893923480000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 53 coordinates: [ 0.333333333333333, 0.666666666666667, 0.893923480000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 54 coordinates: [ 0.666666666666667, 0.666666666666667, 0.893923480000000 ] mass: 15.999400 reduced_to: 10 - symbol: Cu # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 58 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 59 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 60 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 61 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 62 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 63 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 64 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 65 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 66 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 55 - symbol: Nd # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 100 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 101 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 102 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 103 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 104 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 105 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 106 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 144.242000 reduced_to: 82born_effective_charge:- # 1 (O) - [ -2.152183670000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.152183670000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -2.392501670000000 ]- # 2 (O) - [ -2.152183670000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.152183670000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -2.392501670000000 ]- # 3 (Cu) - [ -0.262088650000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -0.262088650000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.306372760000000 ]- # 4 (Nd) - [ 4.566456000000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 4.566456000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.478630590000000 ]dielectric_constant: - [ 5.235844410000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.235844410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.653050530000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0711387900000000, 0.0007387400000000, -0.0011968300000000 ] - [ 0.0052351900000000, 0.0013145600000000, -0.0010373000000000 ] - [ 0.0051729800000000, -0.0012888800000000, 0.0010806300000000 ] - [ -0.0002196200000000, -0.0018397000000000, -0.0000865500000000 ] - [ -0.0002485000000000, 0.0018349900000000, 0.0001478900000000 ] - [ 0.0010109600000000, 0.0000012900000000, 0.0000289400000000 ] - [ -0.0002364500000000, -0.0044588700000000, -0.0011609300000000 ] - [ 0.0010109800000000, -0.0000062100000000, 0.0000278500000000 ] - [ -0.0002316600000000, 0.0044226400000000, 0.0011917300000000 ] - [ 0.0021149700000000, 0.0057302000000000, 0.0074577400000000 ] - [ 0.0014235400000000, 0.0000042300000000, -0.0000354100000000 ] - [ 0.0021290500000000, -0.0056560700000000, -0.0074718600000000 ] - [ 0.0012052500000000, -0.0000491300000000, -0.0000582000000000 ] - [ -0.0002020100000000, 0.0009370000000000, -0.0000469300000000 ] - [ -0.0001985200000000, -0.0009379700000000, -0.0000306200000000 ] - [ 0.0106940100000000, -0.0054767400000000, 0.0042024800000000 ] - [ 0.0105955800000000, 0.0054229900000000, -0.0042480300000000 ] - [ -0.0077387200000000, -0.0000134700000000, -0.0000435000000000 ] - [ -0.0002237700000000, -0.0000786600000000, 0.0009621900000000 ] - 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