# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/75d036b4-923e-4b5c-bc5b-82350917c06a/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 NaCuTe / P4/nmm (129) / materials id 7434](https://mdr.nims.go.jp/datasets/3a43346c-a204-4073-a769-38081b8a435b) ## 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: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.316129070000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.316129070000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.031099450000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.173430950000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.826569050000000 ] mass: 22.989769 - symbol: Cu # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 - symbol: Te # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.721814180000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.278185820000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.231689086165350, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.231689086165350, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.142225267486438 ] # c*unit_cell: lattice: - [ 4.316129070000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.316129070000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.031099450000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.173430950000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.826569050000000 ] mass: 22.989769 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.721814180000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.278185820000000 ] mass: 127.600000 reduced_to: 6supercell: lattice: - [ 12.948387210000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.948387210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.062198900000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.166666666666667, 0.086715475000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.333333333333333, 0.166666666666667, 0.086715475000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.666666666666667, 0.166666666666667, 0.086715475000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.086715475000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.333333333333333, 0.500000000000000, 0.086715475000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.666666666666667, 0.500000000000000, 0.086715475000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.833333333333333, 0.086715475000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.333333333333333, 0.833333333333333, 0.086715475000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.666666666666667, 0.833333333333333, 0.086715475000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.166666666666667, 0.586715475000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 11 coordinates: [ 0.333333333333333, 0.166666666666667, 0.586715475000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 12 coordinates: [ 0.666666666666667, 0.166666666666667, 0.586715475000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.586715475000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.333333333333333, 0.500000000000000, 0.586715475000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 15 coordinates: [ 0.666666666666667, 0.500000000000000, 0.586715475000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 16 coordinates: [ 0.000000000000000, 0.833333333333333, 0.586715475000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 17 coordinates: [ 0.333333333333333, 0.833333333333333, 0.586715475000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.666666666666667, 0.833333333333333, 0.586715475000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 19 coordinates: [ 0.166666666666667, 0.000000000000000, 0.413284525000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.413284525000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.833333333333333, 0.000000000000000, 0.413284525000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 22 coordinates: [ 0.166666666666667, 0.333333333333333, 0.413284525000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 23 coordinates: [ 0.500000000000000, 0.333333333333333, 0.413284525000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 24 coordinates: [ 0.833333333333333, 0.333333333333333, 0.413284525000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 25 coordinates: [ 0.166666666666667, 0.666666666666667, 0.413284525000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 26 coordinates: [ 0.500000000000000, 0.666666666666667, 0.413284525000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 27 coordinates: [ 0.833333333333333, 0.666666666666667, 0.413284525000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 28 coordinates: [ 0.166666666666667, 0.000000000000000, 0.913284525000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 29 coordinates: [ 0.500000000000000, 0.000000000000000, 0.913284525000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 30 coordinates: [ 0.833333333333333, 0.000000000000000, 0.913284525000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 31 coordinates: [ 0.166666666666667, 0.333333333333333, 0.913284525000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 32 coordinates: [ 0.500000000000000, 0.333333333333333, 0.913284525000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 33 coordinates: [ 0.833333333333333, 0.333333333333333, 0.913284525000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 34 coordinates: [ 0.166666666666667, 0.666666666666667, 0.913284525000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 35 coordinates: [ 0.500000000000000, 0.666666666666667, 0.913284525000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 36 coordinates: [ 0.833333333333333, 0.666666666666667, 0.913284525000000 ] mass: 22.989769 reduced_to: 19 - symbol: Cu # 37 coordinates: [ 0.166666666666667, 0.166666666666667, 0.250000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.500000000000000, 0.166666666666667, 0.250000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 39 coordinates: [ 0.833333333333333, 0.166666666666667, 0.250000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 40 coordinates: [ 0.166666666666667, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 41 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 42 coordinates: [ 0.833333333333333, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 43 coordinates: [ 0.166666666666667, 0.833333333333333, 0.250000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 44 coordinates: [ 0.500000000000000, 0.833333333333333, 0.250000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 45 coordinates: [ 0.833333333333333, 0.833333333333333, 0.250000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 46 coordinates: [ 0.166666666666667, 0.166666666666667, 0.750000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 47 coordinates: [ 0.500000000000000, 0.166666666666667, 0.750000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 48 coordinates: [ 0.833333333333333, 0.166666666666667, 0.750000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 49 coordinates: [ 0.166666666666667, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 50 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 51 coordinates: [ 0.833333333333333, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 52 coordinates: [ 0.166666666666667, 0.833333333333333, 0.750000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 53 coordinates: [ 0.500000000000000, 0.833333333333333, 0.750000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 54 coordinates: [ 0.833333333333333, 0.833333333333333, 0.750000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 58 coordinates: [ 0.000000000000000, 0.333333333333333, 0.250000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 59 coordinates: [ 0.333333333333333, 0.333333333333333, 0.250000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 60 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 61 coordinates: [ 0.000000000000000, 0.666666666666667, 0.250000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 62 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 63 coordinates: [ 0.666666666666667, 0.666666666666667, 0.250000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 65 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 66 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 67 coordinates: [ 0.000000000000000, 0.333333333333333, 0.750000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 68 coordinates: [ 0.333333333333333, 0.333333333333333, 0.750000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.750000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.750000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Te # 73 coordinates: [ 0.000000000000000, 0.166666666666667, 0.360907090000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.333333333333333, 0.166666666666667, 0.360907090000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 75 coordinates: [ 0.666666666666667, 0.166666666666667, 0.360907090000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 76 coordinates: [ 0.000000000000000, 0.500000000000000, 0.360907090000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 77 coordinates: [ 0.333333333333333, 0.500000000000000, 0.360907090000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 78 coordinates: [ 0.666666666666667, 0.500000000000000, 0.360907090000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 79 coordinates: [ 0.000000000000000, 0.833333333333333, 0.360907090000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 80 coordinates: [ 0.333333333333333, 0.833333333333333, 0.360907090000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 81 coordinates: [ 0.666666666666667, 0.833333333333333, 0.360907090000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 82 coordinates: [ 0.000000000000000, 0.166666666666667, 0.860907090000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 83 coordinates: [ 0.333333333333333, 0.166666666666667, 0.860907090000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 84 coordinates: [ 0.666666666666667, 0.166666666666667, 0.860907090000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 85 coordinates: [ 0.000000000000000, 0.500000000000000, 0.860907090000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 86 coordinates: [ 0.333333333333333, 0.500000000000000, 0.860907090000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 87 coordinates: [ 0.666666666666667, 0.500000000000000, 0.860907090000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 88 coordinates: [ 0.000000000000000, 0.833333333333333, 0.860907090000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 89 coordinates: [ 0.333333333333333, 0.833333333333333, 0.860907090000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 90 coordinates: [ 0.666666666666667, 0.833333333333333, 0.860907090000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 91 coordinates: [ 0.166666666666667, 0.000000000000000, 0.139092910000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 92 coordinates: [ 0.500000000000000, 0.000000000000000, 0.139092910000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 93 coordinates: [ 0.833333333333333, 0.000000000000000, 0.139092910000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 94 coordinates: [ 0.166666666666667, 0.333333333333333, 0.139092910000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 95 coordinates: [ 0.500000000000000, 0.333333333333333, 0.139092910000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 96 coordinates: [ 0.833333333333333, 0.333333333333333, 0.139092910000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 97 coordinates: [ 0.166666666666667, 0.666666666666667, 0.139092910000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 98 coordinates: [ 0.500000000000000, 0.666666666666667, 0.139092910000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 99 coordinates: [ 0.833333333333333, 0.666666666666667, 0.139092910000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 100 coordinates: [ 0.166666666666667, 0.000000000000000, 0.639092910000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 101 coordinates: [ 0.500000000000000, 0.000000000000000, 0.639092910000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 102 coordinates: [ 0.833333333333333, 0.000000000000000, 0.639092910000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 103 coordinates: [ 0.166666666666667, 0.333333333333333, 0.639092910000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 104 coordinates: [ 0.500000000000000, 0.333333333333333, 0.639092910000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 105 coordinates: [ 0.833333333333333, 0.333333333333333, 0.639092910000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 106 coordinates: [ 0.166666666666667, 0.666666666666667, 0.639092910000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 107 coordinates: [ 0.500000000000000, 0.666666666666667, 0.639092910000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 108 coordinates: [ 0.833333333333333, 0.666666666666667, 0.639092910000000 ] mass: 127.600000 reduced_to: 91born_effective_charge:- # 1 (Na) - [ 1.255955310000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.255955310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.323812960000000 ]- # 2 (Na) - [ 1.255955310000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.255955310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.323812960000000 ]- # 3 (Cu) - [ 1.797281320000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.797281320000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.753932110000000 ]- # 4 (Cu) - [ 1.797281320000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.797281320000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.753932110000000 ]- # 5 (Te) - [ -3.053236630000000, 0.000000000000000, 0.000000000000000 ] - 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