# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/31d04e27-4821-4601-95b8-c71fb4286c13/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 Ba(TeP2)2 / Pnma (62) / materials id 31275](https://mdr.nims.go.jp/datasets/36318024-fdca-44d8-93a6-cc92275f5937) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 16.274532350000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.455920010000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.014772830000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.164001700000000, 0.250000000000000, 0.105119900000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.835998300000000, 0.750000000000000, 0.894880100000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.335998300000000, 0.750000000000000, 0.605119900000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.664001700000000, 0.250000000000000, 0.394880100000000 ] mass: 137.327000 - symbol: Te # 5 coordinates: [ 0.248254830000000, 0.250000000000000, 0.602337920000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.751745170000000, 0.750000000000000, 0.397662080000000 ] mass: 127.600000 - symbol: Te # 7 coordinates: [ 0.251745170000000, 0.750000000000000, 0.102337920000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.748254830000000, 0.250000000000000, 0.897662080000000 ] mass: 127.600000 - symbol: Te # 9 coordinates: [ 0.062920450000000, 0.750000000000000, 0.945522920000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.937079550000000, 0.250000000000000, 0.054477080000000 ] mass: 127.600000 - symbol: Te # 11 coordinates: [ 0.437079550000000, 0.250000000000000, 0.445522920000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.562920450000000, 0.750000000000000, 0.554477080000000 ] mass: 127.600000 - symbol: P # 13 coordinates: [ 0.376225260000000, 0.250000000000000, 0.121184170000000 ] mass: 30.973762 - symbol: P # 14 coordinates: [ 0.623774740000000, 0.750000000000000, 0.878815830000000 ] mass: 30.973762 - symbol: P # 15 coordinates: [ 0.123774740000000, 0.750000000000000, 0.621184170000000 ] mass: 30.973762 - symbol: P # 16 coordinates: [ 0.876225260000000, 0.250000000000000, 0.378815830000000 ] mass: 30.973762 - symbol: P # 17 coordinates: [ 0.065981870000000, 0.009341620000000, 0.462788500000000 ] mass: 30.973762 - symbol: P # 18 coordinates: [ 0.934018130000000, 0.509341620000000, 0.537211500000000 ] mass: 30.973762 - symbol: P # 19 coordinates: [ 0.434018130000000, 0.990658380000000, 0.962788500000000 ] mass: 30.973762 - symbol: P # 20 coordinates: [ 0.565981870000000, 0.490658380000000, 0.037211500000000 ] mass: 30.973762 - symbol: P # 21 coordinates: [ 0.934018130000000, 0.990658380000000, 0.537211500000000 ] mass: 30.973762 - symbol: P # 22 coordinates: [ 0.065981870000000, 0.490658380000000, 0.462788500000000 ] mass: 30.973762 - symbol: P # 23 coordinates: [ 0.565981870000000, 0.009341620000000, 0.037211500000000 ] mass: 30.973762 - symbol: P # 24 coordinates: [ 0.434018130000000, 0.509341620000000, 0.962788500000000 ] mass: 30.973762 - symbol: P # 25 coordinates: [ 0.093957410000000, 0.250000000000000, 0.676581760000000 ] mass: 30.973762 - symbol: P # 26 coordinates: [ 0.906042590000000, 0.750000000000000, 0.323418240000000 ] mass: 30.973762 - symbol: P # 27 coordinates: [ 0.406042590000000, 0.750000000000000, 0.176581760000000 ] mass: 30.973762 - symbol: P # 28 coordinates: [ 0.593957410000000, 0.250000000000000, 0.823418240000000 ] mass: 30.973762 reciprocal_lattice: # without 2pi - [ 0.061445698008029, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.154896590795895, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.142556291448714 ] # c*unit_cell: lattice: - [ 16.274532350000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.455920010000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.014772830000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.164001700000000, 0.250000000000000, 0.105119900000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.835998300000000, 0.750000000000000, 0.894880100000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.335998300000000, 0.750000000000000, 0.605119900000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.664001700000000, 0.250000000000000, 0.394880100000000 ] mass: 137.327000 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.248254830000000, 0.250000000000000, 0.602337920000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.751745170000000, 0.750000000000000, 0.397662080000000 ] mass: 127.600000 reduced_to: 6 - symbol: Te # 7 coordinates: [ 0.251745170000000, 0.750000000000000, 0.102337920000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.748254830000000, 0.250000000000000, 0.897662080000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.062920450000000, 0.750000000000000, 0.945522920000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.937079550000000, 0.250000000000000, 0.054477080000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.437079550000000, 0.250000000000000, 0.445522920000000 ] mass: 127.600000 reduced_to: 11 - symbol: Te # 12 coordinates: [ 0.562920450000000, 0.750000000000000, 0.554477080000000 ] mass: 127.600000 reduced_to: 12 - symbol: P # 13 coordinates: [ 0.376225260000000, 0.250000000000000, 0.121184170000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.623774740000000, 0.750000000000000, 0.878815830000000 ] mass: 30.973762 reduced_to: 14 - symbol: P # 15 coordinates: [ 0.123774740000000, 0.750000000000000, 0.621184170000000 ] mass: 30.973762 reduced_to: 15 - symbol: P # 16 coordinates: [ 0.876225260000000, 0.250000000000000, 0.378815830000000 ] mass: 30.973762 reduced_to: 16 - symbol: P # 17 coordinates: [ 0.065981870000000, 0.009341620000000, 0.462788500000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.934018130000000, 0.509341620000000, 0.537211500000000 ] mass: 30.973762 reduced_to: 18 - symbol: P # 19 coordinates: [ 0.434018130000000, 0.990658380000000, 0.962788500000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 20 coordinates: [ 0.565981870000000, 0.490658380000000, 0.037211500000000 ] mass: 30.973762 reduced_to: 20 - symbol: P # 21 coordinates: [ 0.934018130000000, 0.990658380000000, 0.537211500000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.065981870000000, 0.490658380000000, 0.462788500000000 ] mass: 30.973762 reduced_to: 22 - symbol: P # 23 coordinates: [ 0.565981870000000, 0.009341620000000, 0.037211500000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 24 coordinates: [ 0.434018130000000, 0.509341620000000, 0.962788500000000 ] mass: 30.973762 reduced_to: 24 - symbol: P # 25 coordinates: [ 0.093957410000000, 0.250000000000000, 0.676581760000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.906042590000000, 0.750000000000000, 0.323418240000000 ] mass: 30.973762 reduced_to: 26 - symbol: P # 27 coordinates: [ 0.406042590000000, 0.750000000000000, 0.176581760000000 ] mass: 30.973762 reduced_to: 27 - symbol: P # 28 coordinates: [ 0.593957410000000, 0.250000000000000, 0.823418240000000 ] mass: 30.973762 reduced_to: 28supercell: lattice: - [ 16.274532350000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.911840020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.029545660000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.164001700000000, 0.125000000000000, 0.052559950000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.164001700000000, 0.625000000000000, 0.052559950000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.164001700000000, 0.125000000000000, 0.552559950000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.164001700000000, 0.625000000000000, 0.552559950000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.835998300000000, 0.375000000000000, 0.447440050000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.835998300000000, 0.875000000000000, 0.447440050000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.835998300000000, 0.375000000000000, 0.947440050000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 8 coordinates: [ 0.835998300000000, 0.875000000000000, 0.947440050000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 9 coordinates: [ 0.335998300000000, 0.375000000000000, 0.302559950000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.335998300000000, 0.875000000000000, 0.302559950000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.335998300000000, 0.375000000000000, 0.802559950000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.335998300000000, 0.875000000000000, 0.802559950000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.664001700000000, 0.125000000000000, 0.197440050000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.664001700000000, 0.625000000000000, 0.197440050000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 15 coordinates: [ 0.664001700000000, 0.125000000000000, 0.697440050000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 16 coordinates: [ 0.664001700000000, 0.625000000000000, 0.697440050000000 ] mass: 137.327000 reduced_to: 13 - symbol: Te # 17 coordinates: [ 0.248254830000000, 0.125000000000000, 0.301168960000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.248254830000000, 0.625000000000000, 0.301168960000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 19 coordinates: [ 0.248254830000000, 0.125000000000000, 0.801168960000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 20 coordinates: [ 0.248254830000000, 0.625000000000000, 0.801168960000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 21 coordinates: [ 0.751745170000000, 0.375000000000000, 0.198831040000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.751745170000000, 0.875000000000000, 0.198831040000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 23 coordinates: [ 0.751745170000000, 0.375000000000000, 0.698831040000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 24 coordinates: [ 0.751745170000000, 0.875000000000000, 0.698831040000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 25 coordinates: [ 0.251745170000000, 0.375000000000000, 0.051168960000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 26 coordinates: [ 0.251745170000000, 0.875000000000000, 0.051168960000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 27 coordinates: [ 0.251745170000000, 0.375000000000000, 0.551168960000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 28 coordinates: [ 0.251745170000000, 0.875000000000000, 0.551168960000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 29 coordinates: [ 0.748254830000000, 0.125000000000000, 0.448831040000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 30 coordinates: [ 0.748254830000000, 0.625000000000000, 0.448831040000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 31 coordinates: [ 0.748254830000000, 0.125000000000000, 0.948831040000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 32 coordinates: [ 0.748254830000000, 0.625000000000000, 0.948831040000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 33 coordinates: [ 0.062920450000000, 0.375000000000000, 0.472761460000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 34 coordinates: [ 0.062920450000000, 0.875000000000000, 0.472761460000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 35 coordinates: [ 0.062920450000000, 0.375000000000000, 0.972761460000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 36 coordinates: [ 0.062920450000000, 0.875000000000000, 0.972761460000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 37 coordinates: [ 0.937079550000000, 0.125000000000000, 0.027238540000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 38 coordinates: [ 0.937079550000000, 0.625000000000000, 0.027238540000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 39 coordinates: [ 0.937079550000000, 0.125000000000000, 0.527238540000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 40 coordinates: [ 0.937079550000000, 0.625000000000000, 0.527238540000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 41 coordinates: [ 0.437079550000000, 0.125000000000000, 0.222761460000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 42 coordinates: [ 0.437079550000000, 0.625000000000000, 0.222761460000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 43 coordinates: [ 0.437079550000000, 0.125000000000000, 0.722761460000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 44 coordinates: [ 0.437079550000000, 0.625000000000000, 0.722761460000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 45 coordinates: [ 0.562920450000000, 0.375000000000000, 0.277238540000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 46 coordinates: [ 0.562920450000000, 0.875000000000000, 0.277238540000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 47 coordinates: [ 0.562920450000000, 0.375000000000000, 0.777238540000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 48 coordinates: [ 0.562920450000000, 0.875000000000000, 0.777238540000000 ] mass: 127.600000 reduced_to: 45 - 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symbol: P # 85 coordinates: [ 0.065981870000000, 0.245329190000000, 0.231394250000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 86 coordinates: [ 0.065981870000000, 0.745329190000000, 0.231394250000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 87 coordinates: [ 0.065981870000000, 0.245329190000000, 0.731394250000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 88 coordinates: [ 0.065981870000000, 0.745329190000000, 0.731394250000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 89 coordinates: [ 0.565981870000000, 0.004670810000000, 0.018605750000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 90 coordinates: [ 0.565981870000000, 0.504670810000000, 0.018605750000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 91 coordinates: [ 0.565981870000000, 0.004670810000000, 0.518605750000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 92 coordinates: [ 0.565981870000000, 0.504670810000000, 0.518605750000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 93 coordinates: [ 0.434018130000000, 0.254670810000000, 0.481394250000000 ] mass: 30.973762 reduced_to: 93 - symbol: P # 94 coordinates: [ 0.434018130000000, 0.754670810000000, 0.481394250000000 ] mass: 30.973762 reduced_to: 93 - symbol: P # 95 coordinates: [ 0.434018130000000, 0.254670810000000, 0.981394250000000 ] mass: 30.973762 reduced_to: 93 - symbol: P # 96 coordinates: [ 0.434018130000000, 0.754670810000000, 0.981394250000000 ] mass: 30.973762 reduced_to: 93 - symbol: P # 97 coordinates: [ 0.093957410000000, 0.125000000000000, 0.338290880000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 98 coordinates: [ 0.093957410000000, 0.625000000000000, 0.338290880000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 99 coordinates: [ 0.093957410000000, 0.125000000000000, 0.838290880000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 100 coordinates: [ 0.093957410000000, 0.625000000000000, 0.838290880000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 101 coordinates: [ 0.906042590000000, 0.375000000000000, 0.161709120000000 ] mass: 30.973762 reduced_to: 101 - symbol: P # 102 coordinates: [ 0.906042590000000, 0.875000000000000, 0.161709120000000 ] mass: 30.973762 reduced_to: 101 - symbol: P # 103 coordinates: [ 0.906042590000000, 0.375000000000000, 0.661709120000000 ] mass: 30.973762 reduced_to: 101 - symbol: P # 104 coordinates: [ 0.906042590000000, 0.875000000000000, 0.661709120000000 ] mass: 30.973762 reduced_to: 101 - symbol: P # 105 coordinates: [ 0.406042590000000, 0.375000000000000, 0.088290880000000 ] mass: 30.973762 reduced_to: 105 - symbol: P # 106 coordinates: [ 0.406042590000000, 0.875000000000000, 0.088290880000000 ] mass: 30.973762 reduced_to: 105 - symbol: P # 107 coordinates: [ 0.406042590000000, 0.375000000000000, 0.588290880000000 ] mass: 30.973762 reduced_to: 105 - symbol: P # 108 coordinates: [ 0.406042590000000, 0.875000000000000, 0.588290880000000 ] mass: 30.973762 reduced_to: 105 - symbol: P # 109 coordinates: [ 0.593957410000000, 0.125000000000000, 0.411709120000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 110 coordinates: [ 0.593957410000000, 0.625000000000000, 0.411709120000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 111 coordinates: [ 0.593957410000000, 0.125000000000000, 0.911709120000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 112 coordinates: [ 0.593957410000000, 0.625000000000000, 0.911709120000000 ] mass: 30.973762 reduced_to: 109born_effective_charge:- # 1 (Ba) - [ 3.231924360000000, 0.000000000000000, -0.136129610000000 ] - [ 0.000000000000000, 2.899717400000000, 0.000000000000000 ] - [ 0.067350920000000, 0.000000000000000, 2.933974200000000 ]- # 2 (Ba) - [ 3.231924360000000, 0.000000000000000, -0.136129610000000 ] - [ 0.000000000000000, 2.899717400000000, 0.000000000000000 ] - [ 0.067350920000000, 0.000000000000000, 2.933974200000000 ]- # 3 (Ba) - [ 3.231924360000000, 0.000000000000000, 0.136129610000000 ] - [ 0.000000000000000, 2.899717400000000, 0.000000000000000 ] - [ -0.067350920000000, 0.000000000000000, 2.933974200000000 ]- # 4 (Ba) - [ 3.231924360000000, 0.000000000000000, 0.136129610000000 ] - [ 0.000000000000000, 2.899717400000000, 0.000000000000000 ] - [ -0.067350920000000, 0.000000000000000, 2.933974200000000 ]- # 5 (Te) - [ 1.638453450000000, 0.000000000000000, -1.169653440000000 ] - 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