# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5a75a694-b801-4d6a-8487-8953747538e4/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 Nd3CuGeSe7 / P6_3 (173) / materials id 568954](https://mdr.nims.go.jp/datasets/ae4efc2e-9869-4bad-838f-f5d84f374e9c) ## 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_3" number: 173 Hall_symbol: "P 6c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.478682310000000, -0.000000040000000, 0.000000000000000 ] # a - [ -5.239341110000000, 9.074805110000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.025094040000000 ] # c points: - symbol: Nd # 1 coordinates: [ 0.225472050000000, 0.355401110000000, 0.247595160000000 ] mass: 144.242000 - symbol: Nd # 2 coordinates: [ 0.644598890000000, 0.870070930000000, 0.247595160000000 ] mass: 144.242000 - symbol: Nd # 3 coordinates: [ 0.129929070000000, 0.774527950000000, 0.247595160000000 ] mass: 144.242000 - symbol: Nd # 4 coordinates: [ 0.774527950000000, 0.644598890000000, 0.747595160000000 ] mass: 144.242000 - symbol: Nd # 5 coordinates: [ 0.870070930000000, 0.225472050000000, 0.747595160000000 ] mass: 144.242000 - symbol: Nd # 6 coordinates: [ 0.355401110000000, 0.129929070000000, 0.747595160000000 ] mass: 144.242000 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.721860350000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.221860350000000 ] mass: 63.546000 - symbol: Ge # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.829735350000000 ] mass: 72.640000 - symbol: Ge # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.329735350000000 ] mass: 72.640000 - symbol: Se # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.443035870000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.904004370000000, 0.482864520000000, 0.489952470000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.905549150000000, 0.162756940000000, 0.232441860000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.742792230000000, 0.905549150000000, 0.732441860000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.482864520000000, 0.578860150000000, 0.989952470000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.943035870000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.162756940000000, 0.257207770000000, 0.732441860000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.517135480000000, 0.421139850000000, 0.489952470000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.257207770000000, 0.094450850000000, 0.232441860000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.095995630000000, 0.517135480000000, 0.989952470000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.421139850000000, 0.904004370000000, 0.989952470000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.578860150000000, 0.095995630000000, 0.489952470000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.837243060000000, 0.742792230000000, 0.232441860000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.094450850000000, 0.837243060000000, 0.732441860000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.095431846545208, 0.055097601628551, 0.000000000000000 ] # a* - [ 0.000000000420645, 0.110195204203554, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.165972513185869 ] # c*unit_cell: lattice: - [ 10.478682310000000, -0.000000040000000, 0.000000000000000 ] # a - [ -5.239341110000000, 9.074805110000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.025094040000000 ] # c points: - symbol: Nd # 1 coordinates: [ 0.225472050000000, 0.355401110000000, 0.247595160000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 2 coordinates: [ 0.644598890000000, 0.870070930000000, 0.247595160000000 ] mass: 144.242000 reduced_to: 2 - symbol: Nd # 3 coordinates: [ 0.129929070000000, 0.774527950000000, 0.247595160000000 ] mass: 144.242000 reduced_to: 3 - symbol: Nd # 4 coordinates: [ 0.774527950000000, 0.644598890000000, 0.747595160000000 ] mass: 144.242000 reduced_to: 4 - symbol: Nd # 5 coordinates: [ 0.870070930000000, 0.225472050000000, 0.747595160000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 6 coordinates: [ 0.355401110000000, 0.129929070000000, 0.747595160000000 ] mass: 144.242000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.721860350000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.221860350000000 ] mass: 63.546000 reduced_to: 8 - symbol: Ge # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.829735350000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.329735350000000 ] mass: 72.640000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.443035870000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.904004370000000, 0.482864520000000, 0.489952470000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.905549150000000, 0.162756940000000, 0.232441860000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.742792230000000, 0.905549150000000, 0.732441860000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.482864520000000, 0.578860150000000, 0.989952470000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.943035870000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.162756940000000, 0.257207770000000, 0.732441860000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.517135480000000, 0.421139850000000, 0.489952470000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.257207770000000, 0.094450850000000, 0.232441860000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.095995630000000, 0.517135480000000, 0.989952470000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.421139850000000, 0.904004370000000, 0.989952470000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.578860150000000, 0.095995630000000, 0.489952470000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.837243060000000, 0.742792230000000, 0.232441860000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.094450850000000, 0.837243060000000, 0.732441860000000 ] mass: 78.960000 reduced_to: 24supercell: lattice: - [ 10.478682310000000, -0.000000040000000, 0.000000000000000 ] # a - [ -5.239341110000000, 9.074805110000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.050188080000000 ] # c points: - symbol: Nd # 1 coordinates: [ 0.225472050000000, 0.355401110000000, 0.123797580000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 2 coordinates: [ 0.225472050000000, 0.355401110000000, 0.623797580000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 3 coordinates: [ 0.644598890000000, 0.870070930000000, 0.123797580000000 ] mass: 144.242000 reduced_to: 3 - symbol: Nd # 4 coordinates: [ 0.644598890000000, 0.870070930000000, 0.623797580000000 ] mass: 144.242000 reduced_to: 3 - symbol: Nd # 5 coordinates: [ 0.129929070000000, 0.774527950000000, 0.123797580000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 6 coordinates: [ 0.129929070000000, 0.774527950000000, 0.623797580000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 7 coordinates: [ 0.774527950000000, 0.644598890000000, 0.373797580000000 ] mass: 144.242000 reduced_to: 7 - symbol: Nd # 8 coordinates: [ 0.774527950000000, 0.644598890000000, 0.873797580000000 ] mass: 144.242000 reduced_to: 7 - symbol: Nd # 9 coordinates: [ 0.870070930000000, 0.225472050000000, 0.373797580000000 ] mass: 144.242000 reduced_to: 9 - symbol: Nd # 10 coordinates: [ 0.870070930000000, 0.225472050000000, 0.873797580000000 ] mass: 144.242000 reduced_to: 9 - symbol: Nd # 11 coordinates: [ 0.355401110000000, 0.129929070000000, 0.373797580000000 ] mass: 144.242000 reduced_to: 11 - symbol: Nd # 12 coordinates: [ 0.355401110000000, 0.129929070000000, 0.873797580000000 ] mass: 144.242000 reduced_to: 11 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.360930175000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.860930175000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.110930175000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.610930175000000 ] mass: 63.546000 reduced_to: 15 - symbol: Ge # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.414867675000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.914867675000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.164867675000000 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.664867675000000 ] mass: 72.640000 reduced_to: 19 - symbol: Se # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.221517935000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.721517935000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.904004370000000, 0.482864520000000, 0.244976235000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.904004370000000, 0.482864520000000, 0.744976235000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 25 coordinates: [ 0.905549150000000, 0.162756940000000, 0.116220930000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.905549150000000, 0.162756940000000, 0.616220930000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.742792230000000, 0.905549150000000, 0.366220930000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.742792230000000, 0.905549150000000, 0.866220930000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 29 coordinates: [ 0.482864520000000, 0.578860150000000, 0.494976235000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.482864520000000, 0.578860150000000, 0.994976235000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.471517935000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.666666670000000, 0.333333330000000, 0.971517935000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 33 coordinates: [ 0.162756940000000, 0.257207770000000, 0.366220930000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.162756940000000, 0.257207770000000, 0.866220930000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.517135480000000, 0.421139850000000, 0.244976235000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.517135480000000, 0.421139850000000, 0.744976235000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 37 coordinates: [ 0.257207770000000, 0.094450850000000, 0.116220930000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.257207770000000, 0.094450850000000, 0.616220930000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.095995630000000, 0.517135480000000, 0.494976235000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 40 coordinates: [ 0.095995630000000, 0.517135480000000, 0.994976235000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 41 coordinates: [ 0.421139850000000, 0.904004370000000, 0.494976235000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.421139850000000, 0.904004370000000, 0.994976235000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.578860150000000, 0.095995630000000, 0.244976235000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.578860150000000, 0.095995630000000, 0.744976235000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 45 coordinates: [ 0.837243060000000, 0.742792230000000, 0.116220930000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.837243060000000, 0.742792230000000, 0.616220930000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.094450850000000, 0.837243060000000, 0.366220930000000 ] mass: 78.960000 reduced_to: 47 - symbol: Se # 48 coordinates: [ 0.094450850000000, 0.837243060000000, 0.866220930000000 ] mass: 78.960000 reduced_to: 47born_effective_charge:- # 1 (Nd) - [ 3.483654930000000, 0.172663490000000, 0.414728650000000 ] - [ 0.027746470000000, 5.075408980000000, -0.584595140000000 ] - [ 0.185424420000000, 0.023388700000000, 3.717034020000000 ]- # 2 (Nd) - [ 4.764250525811272, 0.711605744282070, 0.298909917392324 ] - [ 0.566688720009913, 3.794813384188727, 0.651463115549959 ] - [ -0.112967418152846, 0.148887908379777, 3.717034020000000 ]- # 3 (Nd) - [ 4.590690409436863, -0.666893701660704, -0.713638567392324 ] - [ -0.811810722087367, 3.968373500563136, -0.066867975549959 ] - [ -0.072457001847154, -0.172276608379777, 3.717034020000000 ]- # 4 (Nd) - [ 3.483654930000000, 0.172663490000000, -0.414728650000000 ] - [ 0.027746470000000, 5.075408980000000, 0.584595140000000 ] - [ -0.185424420000000, -0.023388700000000, 3.717034020000000 ]- # 5 (Nd) - [ 4.590690409436863, -0.666893701660704, 0.713638567392324 ] - [ -0.811810722087367, 3.968373500563136, 0.066867975549959 ] - [ 0.072457001847154, 0.172276608379777, 3.717034020000000 ]- # 6 (Nd) - [ 4.764250525811272, 0.711605744282070, -0.298909917392324 ] - [ 0.566688720009913, 3.794813384188727, -0.651463115549959 ] - [ 0.112967418152846, -0.148887908379777, 3.717034020000000 ]- # 7 (Cu) - [ 0.261344710000000, 0.028891220000000, 0.000000000000000 ] - [ -0.028891220000000, 0.261344710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.264789040000000 ]- # 8 (Cu) - [ 0.261344710018167, 0.028891220082779, 0.000000000000000 ] - [ -0.028891219917221, 0.261344709981833, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.264789040000000 ]- # 9 (Ge) - [ 2.533868290000000, -0.218176080000000, 0.000000000000000 ] - [ 0.218176080000000, 2.533868280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.117053100000000 ]- # 10 (Ge) - [ 2.533868282362813, -0.218176084955247, 0.000000000000000 ] - [ 0.218176075044752, 2.533868287637187, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.117053100000000 ]- # 11 (Se) - [ -1.893482810000000, 0.107910970000000, 0.000000000000000 ] - [ -0.107910970000000, -1.893482810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.134236660000000 ]- # 12 (Se) - [ -2.071398900000000, -0.067455560000000, 0.142398340000000 ] - [ -0.161038490000000, -2.503354010000000, 0.406801340000000 ] - [ 0.183724070000000, 0.386256020000000, -1.587545670000000 ]- # 13 (Se) - [ -2.111282450000000, -0.793865880000000, -0.078662750000000 ] - [ -0.609615190000000, -2.474182010000000, 0.098756520000000 ] - [ -0.172826960000000, 0.030460000000000, -2.545356840000000 ]- # 14 (Se) - [ -1.775731990082275, 0.415885043305826, -0.124857030138582 ] - [ 0.600135729512744, -2.809732469917725, -0.018745679648687 ] - [ -0.112792613937124, -0.134442538036203, -2.545356840000000 ]- # 15 (Se) - [ -2.494306058427374, -0.083127072145543, 0.423499465315082 ] - [ -0.176710001140824, -2.080446851572626, 0.080080089855397 ] - [ 0.426369560084546, 0.034018298276113, -1.587545670000000 ]- # 16 (Se) - [ -1.893482809932147, 0.107910970309188, 0.000000000000000 ] - [ -0.107910969690812, -1.893482810067853, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.134236660000000 ]- # 17 (Se) - [ -2.991182250233210, 0.101604803360843, 0.046194280138582 ] - [ 0.285855493129044, -1.594282209766790, 0.117502199648687 ] - [ -0.060034346062876, 0.164902538036203, -2.545356840000000 ]- # 18 (Se) - [ -2.494306058427374, -0.083127072145543, -0.423499465315082 ] - [ -0.176710001140824, -2.080446851572626, -0.080080089855397 ] - [ -0.426369560084546, -0.034018298276113, -1.587545670000000 ]- # 19 (Se) - [ -1.775731990082275, 0.415885043305826, 0.124857030138582 ] - [ 0.600135729512744, -2.809732469917725, 0.018745679648687 ] - [ 0.112792613937124, 0.134442538036203, -2.545356840000000 ]- # 20 (Se) - [ -2.071398900000000, -0.067455560000000, -0.142398340000000 ] - [ -0.161038490000000, -2.503354010000000, -0.406801340000000 ] - [ -0.183724070000000, -0.386256020000000, -1.587545670000000 ]- # 21 (Se) - [ -2.296424406412387, 0.290957027010342, -0.281101125315082 ] - [ 0.197374096627267, -2.278328503587613, 0.326721250144603 ] - [ -0.242645490084546, 0.352237721723887, -1.587545670000000 ]- # 22 (Se) - [ -2.296424406412387, 0.290957027010342, 0.281101125315082 ] - [ 0.197374096627267, -2.278328503587613, -0.326721250144603 ] - [ 0.242645490084546, -0.352237721723887, -1.587545670000000 ]- # 23 (Se) - [ -2.991182250233210, 0.101604803360843, -0.046194280138582 ] - [ 0.285855493129044, -1.594282209766790, -0.117502199648687 ] - [ 0.060034346062876, -0.164902538036203, -2.545356840000000 ]- # 24 (Se) - [ -2.111282450000000, -0.793865880000000, 0.078662750000000 ] - [ -0.609615190000000, -2.474182010000000, -0.098756520000000 ] - [ 0.172826960000000, -0.030460000000000, -2.545356840000000 ]dielectric_constant: - [ 10.540888600000001, 0.000108130000000, 0.000000000000000 ] - [ -0.000108140000000, 10.540888610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 10.227304589999999 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000381727, 0.0000000000000000 ] forces: - [ -0.0669782900000000, -0.0063776700000000, -0.0049173600000000 ] - [ -0.0004787800000000, -0.0024691200000000, -0.0018014100000000 ] - [ 0.0043345400000000, 0.0047964800000000, -0.0004281700000000 ] - [ 0.0023918100000000, -0.0002851900000000, -0.0018134000000000 ] - [ 0.0000416600000000, -0.0023159000000000, -0.0026191400000000 ] - [ -0.0012971500000000, 0.0024204100000000, -0.0013478900000000 ] - [ 0.0022024400000000, 0.0046179700000000, -0.0005736600000000 ] - [ 0.0021891300000000, 0.0027422800000000, -0.0016258700000000 ] - [ 0.0032894400000000, -0.0017668900000000, -0.0060107300000000 ] - [ 0.0025730300000000, -0.0018293800000000, 0.0027050000000000 ] - [ -0.0033973100000000, -0.0016236500000000, 0.0018329300000000 ] - [ -0.0018291800000000, -0.0012036400000000, -0.0059110400000000 ] - [ -0.0001562600000000, 0.0000817600000000, -0.0000905900000000 ] - 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