# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/37212b52-0991-405c-bf1a-f1167e974ca3/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 CsBeH3 / P2_1/m (11) / materials id 24341](https://mdr.nims.go.jp/datasets/1db43286-8248-4a80-969e-8efaea82454f) ## 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: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.965565230000000, 0.000000000000000, -1.022783040000000 ] # a - [ 0.000000000000000, 5.858785450000000, 0.000000000000000 ] # b - [ -3.912865670000000, 0.000000000000000, 6.134836440000000 ] # c points: - symbol: H # 1 coordinates: [ 0.629138990000000, 0.041395510000000, 0.750030390000000 ] mass: 1.007940 - symbol: H # 2 coordinates: [ 0.370861010000000, 0.541395510000000, 0.249969610000000 ] mass: 1.007940 - symbol: H # 3 coordinates: [ 0.370861010000000, 0.958604490000000, 0.249969610000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.629138990000000, 0.458604490000000, 0.750030390000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.049580950000000, 0.250000000000000, 0.750084000000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.950419050000000, 0.750000000000000, 0.249916000000000 ] mass: 1.007940 - symbol: Be # 7 coordinates: [ 0.228813470000000, 0.750000000000000, 0.249934310000000 ] mass: 9.012182 - symbol: Be # 8 coordinates: [ 0.771186530000000, 0.250000000000000, 0.750065690000000 ] mass: 9.012182 - symbol: Cs # 9 coordinates: [ 0.853826080000000, 0.250000000000000, 0.249964930000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.146173920000000, 0.750000000000000, 0.750035070000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.231845186528107, 0.000000000000000, 0.147873391571720 ] # a* - [ 0.000000000000000, 0.170683840282972, 0.000000000000000 ] # b* - [ 0.038652591149860, 0.000000000000000, 0.187656575399561 ] # c*unit_cell: lattice: - [ 4.965565230000000, 0.000000000000000, -1.022783040000000 ] # a - [ 0.000000000000000, 5.858785450000000, 0.000000000000000 ] # b - [ -3.912865670000000, 0.000000000000000, 6.134836440000000 ] # c points: - symbol: H # 1 coordinates: [ 0.629138990000000, 0.041395510000000, 0.750030390000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.370861010000000, 0.541395510000000, 0.249969610000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.370861010000000, 0.958604490000000, 0.249969610000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.629138990000000, 0.458604490000000, 0.750030390000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.049580950000000, 0.250000000000000, 0.750084000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.950419050000000, 0.750000000000000, 0.249916000000000 ] mass: 1.007940 reduced_to: 6 - symbol: Be # 7 coordinates: [ 0.228813470000000, 0.750000000000000, 0.249934310000000 ] mass: 9.012182 reduced_to: 7 - symbol: Be # 8 coordinates: [ 0.771186530000000, 0.250000000000000, 0.750065690000000 ] mass: 9.012182 reduced_to: 8 - symbol: Cs # 9 coordinates: [ 0.853826080000000, 0.250000000000000, 0.249964930000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.146173920000000, 0.750000000000000, 0.750035070000000 ] mass: 132.905452 reduced_to: 10supercell: lattice: - [ 14.896695690000001, 0.000000000000000, -3.068349120000000 ] # a - [ 0.000000000000000, 11.717570900000000, 0.000000000000000 ] # b - [ -7.825731340000000, 0.000000000000000, 12.269672880000000 ] # c points: - symbol: H # 1 coordinates: [ 0.209712996666667, 0.020697755000000, 0.375015195000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.543046330000000, 0.020697755000000, 0.375015195000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 3 coordinates: [ 0.876379663333333, 0.020697755000000, 0.375015195000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 4 coordinates: [ 0.209712996666667, 0.520697755000000, 0.375015195000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 5 coordinates: [ 0.543046330000000, 0.520697755000000, 0.375015195000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 6 coordinates: [ 0.876379663333333, 0.520697755000000, 0.375015195000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 7 coordinates: [ 0.209712996666667, 0.020697755000000, 0.875015195000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 8 coordinates: [ 0.543046330000000, 0.020697755000000, 0.875015195000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 9 coordinates: [ 0.876379663333333, 0.020697755000000, 0.875015195000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 10 coordinates: [ 0.209712996666667, 0.520697755000000, 0.875015195000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 11 coordinates: [ 0.543046330000000, 0.520697755000000, 0.875015195000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 12 coordinates: [ 0.876379663333333, 0.520697755000000, 0.875015195000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 13 coordinates: [ 0.123620336666667, 0.270697755000000, 0.124984805000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.456953670000000, 0.270697755000000, 0.124984805000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 15 coordinates: [ 0.790287003333333, 0.270697755000000, 0.124984805000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 16 coordinates: [ 0.123620336666667, 0.770697755000000, 0.124984805000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 17 coordinates: [ 0.456953670000000, 0.770697755000000, 0.124984805000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 18 coordinates: [ 0.790287003333333, 0.770697755000000, 0.124984805000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 19 coordinates: [ 0.123620336666667, 0.270697755000000, 0.624984805000000 ] mass: 1.007940 reduced_to: 13 - 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symbol: H # 38 coordinates: [ 0.543046330000000, 0.229302245000000, 0.375015195000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.876379663333333, 0.229302245000000, 0.375015195000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 40 coordinates: [ 0.209712996666667, 0.729302245000000, 0.375015195000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 41 coordinates: [ 0.543046330000000, 0.729302245000000, 0.375015195000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 42 coordinates: [ 0.876379663333333, 0.729302245000000, 0.375015195000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 43 coordinates: [ 0.209712996666667, 0.229302245000000, 0.875015195000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 44 coordinates: [ 0.543046330000000, 0.229302245000000, 0.875015195000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 45 coordinates: [ 0.876379663333333, 0.229302245000000, 0.875015195000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 46 coordinates: [ 0.209712996666667, 0.729302245000000, 0.875015195000000 ] mass: 1.007940 reduced_to: 37 - 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symbol: H # 56 coordinates: [ 0.349860316666667, 0.125000000000000, 0.875042000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 57 coordinates: [ 0.683193650000000, 0.125000000000000, 0.875042000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 58 coordinates: [ 0.016526983333333, 0.625000000000000, 0.875042000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 59 coordinates: [ 0.349860316666667, 0.625000000000000, 0.875042000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 60 coordinates: [ 0.683193650000000, 0.625000000000000, 0.875042000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 61 coordinates: [ 0.316806350000000, 0.375000000000000, 0.124958000000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 62 coordinates: [ 0.650139683333333, 0.375000000000000, 0.124958000000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 63 coordinates: [ 0.983473016666667, 0.375000000000000, 0.124958000000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 64 coordinates: [ 0.316806350000000, 0.875000000000000, 0.124958000000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 65 coordinates: [ 0.650139683333333, 0.875000000000000, 0.124958000000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 66 coordinates: [ 0.983473016666667, 0.875000000000000, 0.124958000000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 67 coordinates: [ 0.316806350000000, 0.375000000000000, 0.624958000000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 68 coordinates: [ 0.650139683333333, 0.375000000000000, 0.624958000000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 69 coordinates: [ 0.983473016666667, 0.375000000000000, 0.624958000000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 70 coordinates: [ 0.316806350000000, 0.875000000000000, 0.624958000000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 71 coordinates: [ 0.650139683333333, 0.875000000000000, 0.624958000000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 72 coordinates: [ 0.983473016666667, 0.875000000000000, 0.624958000000000 ] mass: 1.007940 reduced_to: 61 - symbol: Be # 73 coordinates: [ 0.076271156666667, 0.375000000000000, 0.124967155000000 ] mass: 9.012182 reduced_to: 73 - symbol: Be # 74 coordinates: [ 0.409604490000000, 0.375000000000000, 0.124967155000000 ] mass: 9.012182 reduced_to: 73 - symbol: Be # 75 coordinates: [ 0.742937823333333, 0.375000000000000, 0.124967155000000 ] mass: 9.012182 reduced_to: 73 - symbol: Be # 76 coordinates: [ 0.076271156666667, 0.875000000000000, 0.124967155000000 ] mass: 9.012182 reduced_to: 73 - symbol: Be # 77 coordinates: [ 0.409604490000000, 0.875000000000000, 0.124967155000000 ] mass: 9.012182 reduced_to: 73 - symbol: Be # 78 coordinates: [ 0.742937823333333, 0.875000000000000, 0.124967155000000 ] mass: 9.012182 reduced_to: 73 - symbol: Be # 79 coordinates: [ 0.076271156666667, 0.375000000000000, 0.624967155000000 ] mass: 9.012182 reduced_to: 73 - symbol: Be # 80 coordinates: [ 0.409604490000000, 0.375000000000000, 0.624967155000000 ] mass: 9.012182 reduced_to: 73 - symbol: Be # 81 coordinates: [ 0.742937823333333, 0.375000000000000, 0.624967155000000 ] mass: 9.012182 reduced_to: 73 - symbol: Be # 82 coordinates: [ 0.076271156666667, 0.875000000000000, 0.624967155000000 ] mass: 9.012182 reduced_to: 73 - symbol: Be # 83 coordinates: [ 0.409604490000000, 0.875000000000000, 0.624967155000000 ] mass: 9.012182 reduced_to: 73 - symbol: Be # 84 coordinates: [ 0.742937823333333, 0.875000000000000, 0.624967155000000 ] mass: 9.012182 reduced_to: 73 - symbol: Be # 85 coordinates: [ 0.257062176666667, 0.125000000000000, 0.375032845000000 ] mass: 9.012182 reduced_to: 85 - symbol: Be # 86 coordinates: [ 0.590395510000000, 0.125000000000000, 0.375032845000000 ] mass: 9.012182 reduced_to: 85 - symbol: Be # 87 coordinates: [ 0.923728843333333, 0.125000000000000, 0.375032845000000 ] mass: 9.012182 reduced_to: 85 - symbol: Be # 88 coordinates: [ 0.257062176666667, 0.625000000000000, 0.375032845000000 ] mass: 9.012182 reduced_to: 85 - symbol: Be # 89 coordinates: [ 0.590395510000000, 0.625000000000000, 0.375032845000000 ] mass: 9.012182 reduced_to: 85 - symbol: Be # 90 coordinates: [ 0.923728843333333, 0.625000000000000, 0.375032845000000 ] mass: 9.012182 reduced_to: 85 - symbol: Be # 91 coordinates: [ 0.257062176666667, 0.125000000000000, 0.875032845000000 ] mass: 9.012182 reduced_to: 85 - symbol: Be # 92 coordinates: [ 0.590395510000000, 0.125000000000000, 0.875032845000000 ] mass: 9.012182 reduced_to: 85 - symbol: Be # 93 coordinates: [ 0.923728843333333, 0.125000000000000, 0.875032845000000 ] mass: 9.012182 reduced_to: 85 - symbol: Be # 94 coordinates: [ 0.257062176666667, 0.625000000000000, 0.875032845000000 ] mass: 9.012182 reduced_to: 85 - symbol: Be # 95 coordinates: [ 0.590395510000000, 0.625000000000000, 0.875032845000000 ] mass: 9.012182 reduced_to: 85 - symbol: Be # 96 coordinates: [ 0.923728843333333, 0.625000000000000, 0.875032845000000 ] mass: 9.012182 reduced_to: 85 - symbol: Cs # 97 coordinates: [ 0.284608693333333, 0.125000000000000, 0.124982465000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 98 coordinates: [ 0.617942026666667, 0.125000000000000, 0.124982465000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 99 coordinates: [ 0.951275360000000, 0.125000000000000, 0.124982465000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 100 coordinates: [ 0.284608693333333, 0.625000000000000, 0.124982465000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 101 coordinates: [ 0.617942026666667, 0.625000000000000, 0.124982465000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 102 coordinates: [ 0.951275360000000, 0.625000000000000, 0.124982465000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 103 coordinates: [ 0.284608693333333, 0.125000000000000, 0.624982465000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 104 coordinates: [ 0.617942026666667, 0.125000000000000, 0.624982465000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 105 coordinates: [ 0.951275360000000, 0.125000000000000, 0.624982465000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 106 coordinates: [ 0.284608693333333, 0.625000000000000, 0.624982465000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 107 coordinates: [ 0.617942026666667, 0.625000000000000, 0.624982465000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 108 coordinates: [ 0.951275360000000, 0.625000000000000, 0.624982465000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 109 coordinates: [ 0.048724640000000, 0.375000000000000, 0.375017535000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 110 coordinates: [ 0.382057973333333, 0.375000000000000, 0.375017535000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 111 coordinates: [ 0.715391306666667, 0.375000000000000, 0.375017535000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 112 coordinates: [ 0.048724640000000, 0.875000000000000, 0.375017535000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 113 coordinates: [ 0.382057973333333, 0.875000000000000, 0.375017535000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 114 coordinates: [ 0.715391306666667, 0.875000000000000, 0.375017535000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 115 coordinates: [ 0.048724640000000, 0.375000000000000, 0.875017535000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 116 coordinates: [ 0.382057973333333, 0.375000000000000, 0.875017535000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 117 coordinates: [ 0.715391306666667, 0.375000000000000, 0.875017535000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 118 coordinates: [ 0.048724640000000, 0.875000000000000, 0.875017535000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 119 coordinates: [ 0.382057973333333, 0.875000000000000, 0.875017535000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 120 coordinates: [ 0.715391306666667, 0.875000000000000, 0.875017535000000 ] mass: 132.905452 reduced_to: 109born_effective_charge:- # 1 (H) - [ -0.644548410000000, -0.095050460000000, -0.014182170000000 ] - [ -0.085473260000000, -0.803571590000000, 0.017691370000000 ] - [ -0.014333160000000, 0.019524020000000, -0.711515140000000 ]- # 2 (H) - [ -0.644548410000000, 0.095050460000000, -0.014182170000000 ] - [ 0.085473260000000, -0.803571590000000, -0.017691370000000 ] - [ -0.014333160000000, -0.019524020000000, -0.711515140000000 ]- # 3 (H) - [ -0.644548410000000, -0.095050460000000, -0.014182170000000 ] - [ -0.085473260000000, -0.803571590000000, 0.017691370000000 ] - [ -0.014333160000000, 0.019524020000000, -0.711515140000000 ]- # 4 (H) - [ -0.644548410000000, 0.095050460000000, -0.014182170000000 ] - [ 0.085473260000000, -0.803571590000000, -0.017691370000000 ] - [ -0.014333160000000, -0.019524020000000, -0.711515140000000 ]- # 5 (H) - [ -0.775666140000000, 0.000000000000000, 0.031462900000000 ] - [ 0.000000000000000, -0.636983010000000, 0.000000000000000 ] - [ 0.031448030000000, 0.000000000000000, -0.630240860000000 ]- # 6 (H) - [ -0.775666140000000, 0.000000000000000, 0.031462900000000 ] - [ 0.000000000000000, -0.636983010000000, 0.000000000000000 ] - [ 0.031448030000000, 0.000000000000000, -0.630240860000000 ]- # 7 (Be) - [ 0.869038460000000, 0.000000000000000, -0.009731850000000 ] - [ 0.000000000000000, 1.018444250000000, 0.000000000000000 ] - [ -0.009674960000000, 0.000000000000000, 0.823554600000000 ]- # 8 (Be) - [ 0.869038460000000, 0.000000000000000, -0.009731850000000 ] - [ 0.000000000000000, 1.018444250000000, 0.000000000000000 ] - [ -0.009674960000000, 0.000000000000000, 0.823554600000000 ]- # 9 (Cs) - [ 1.195724500000000, 0.000000000000000, 0.006633270000000 ] - 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