# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/924ab428-541a-4efe-9d43-1937f9051db6/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 Li2BeF4 / R-3 (148) / materials id 4622](https://mdr.nims.go.jp/datasets/d9c498ee-078f-41d9-888f-1e35a53665f4) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "R-3" number: 148 Hall_symbol: "-R 3"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.645084360000006, 3.836541229999996, 2.964558359999997 ] # a - [ -6.645084349999993, 3.836541249999996, 2.964558359999997 ] # b - [ -0.000000009999993, -7.673082480000003, 2.964558359999997 ] # c points: - symbol: Li # 1 coordinates: [ 0.275812180000000, 0.101883400000002, 0.877381740000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.101883380000000, 0.877381760000002, 0.275812180000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.877381740000000, 0.275812200000003, 0.101883380000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.724187820000000, 0.898116610000003, 0.122618260000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.898116620000000, 0.122618250000003, 0.724187820000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.122618260000000, 0.724187810000003, 0.898116620000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.612472660000000, 0.439649140000002, 0.203645940000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.439649160000000, 0.203645920000002, 0.612472660000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.203645940000000, 0.612472640000002, 0.439649160000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.387527340000000, 0.560350840000003, 0.796354060000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.560350840000000, 0.796354060000003, 0.387527340000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.796354060000000, 0.387527340000002, 0.560350840000000 ] mass: 6.941000 - symbol: Be # 13 coordinates: [ 0.946475940000000, 0.765972700000000, 0.538540990000000 ] mass: 9.012182 - symbol: Be # 14 coordinates: [ 0.765972700000000, 0.538540990000000, 0.946475940000000 ] mass: 9.012182 - symbol: Be # 15 coordinates: [ 0.538540990000000, 0.946475940000000, 0.765972700000000 ] mass: 9.012182 - symbol: Be # 16 coordinates: [ 0.053524060000000, 0.234027310000002, 0.461459010000000 ] mass: 9.012182 - symbol: Be # 17 coordinates: [ 0.234027300000000, 0.461459020000002, 0.053524060000000 ] mass: 9.012182 - symbol: Be # 18 coordinates: [ 0.461459010000000, 0.053524070000002, 0.234027300000000 ] mass: 9.012182 - symbol: F # 19 coordinates: [ 0.602669410000000, 0.266380830000002, 0.310782490000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.310782490000000, 0.602669410000002, 0.266380830000000 ] mass: 18.998403 - symbol: F # 21 coordinates: [ 0.266380830000000, 0.310782490000002, 0.602669410000000 ] mass: 18.998403 - symbol: F # 22 coordinates: [ 0.397330590000000, 0.733619180000003, 0.689217510000000 ] mass: 18.998403 - symbol: F # 23 coordinates: [ 0.689217510000000, 0.397330600000003, 0.733619170000000 ] mass: 18.998403 - symbol: F # 24 coordinates: [ 0.733619170000000, 0.689217520000003, 0.397330590000000 ] mass: 18.998403 - symbol: F # 25 coordinates: [ 0.024365850000000, 0.972043430000003, 0.692555490000000 ] mass: 18.998403 - symbol: F # 26 coordinates: [ 0.972043440000000, 0.692555480000003, 0.024365850000000 ] mass: 18.998403 - symbol: F # 27 coordinates: [ 0.692555490000000, 0.024365840000003, 0.972043440000000 ] mass: 18.998403 - symbol: F # 28 coordinates: [ 0.975634160000000, 0.027956570000002, 0.307444510000000 ] mass: 18.998403 - symbol: F # 29 coordinates: [ 0.027956560000000, 0.307444520000002, 0.975634160000000 ] mass: 18.998403 - symbol: F # 30 coordinates: [ 0.307444510000000, 0.975634170000002, 0.027956560000000 ] mass: 18.998403 - symbol: F # 31 coordinates: [ 0.068977040000000, 0.756917060000002, 0.427445650000000 ] mass: 18.998403 - symbol: F # 32 coordinates: [ 0.756917050000000, 0.427445660000002, 0.068977040000000 ] mass: 18.998403 - symbol: F # 33 coordinates: [ 0.427445650000000, 0.068977050000002, 0.756917050000000 ] mass: 18.998403 - symbol: F # 34 coordinates: [ 0.931022950000000, 0.243082940000003, 0.572554340000000 ] mass: 18.998403 - symbol: F # 35 coordinates: [ 0.243082940000000, 0.572554340000003, 0.931022950000000 ] mass: 18.998403 - symbol: F # 36 coordinates: [ 0.572554340000000, 0.931022950000003, 0.243082940000000 ] mass: 18.998403 - symbol: F # 37 coordinates: [ 0.963686220000000, 0.637150480000000, 0.642581440000000 ] mass: 18.998403 - symbol: F # 38 coordinates: [ 0.637150500000000, 0.642581420000000, 0.963686220000000 ] mass: 18.998403 - symbol: F # 39 coordinates: [ 0.642581440000000, 0.963686200000000, 0.637150500000000 ] mass: 18.998403 - symbol: F # 40 coordinates: [ 0.036313780000000, 0.362849520000002, 0.357418570000000 ] mass: 18.998403 - symbol: F # 41 coordinates: [ 0.362849500000000, 0.357418590000002, 0.036313780000000 ] mass: 18.998403 - symbol: F # 42 coordinates: [ 0.357418570000000, 0.036313800000002, 0.362849500000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.075243589655593, 0.043441906619632, 0.112439457367718 ] # a* - [ -0.075243589524844, 0.043441906815756, 0.112439457367719 ] # b* - [ -0.000000000130749, -0.086883813435388, 0.112439457367718 ] # c*unit_cell: lattice: - [ 13.290168710000000, -0.000000020000000, 0.000000000000000 ] # a - [ -6.645084340000000, 11.509623729999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.893675080000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.524119740000000, 0.874310700000000, 0.751692440000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.350190940000000, 0.475880260000000, 0.751692440000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.125689300000000, 0.649809060000000, 0.751692440000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.809213590000000, 0.792355970000000, 0.914974230000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.983142390000000, 0.190786410000000, 0.914974230000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.207644030000000, 0.016857610000000, 0.914974230000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.860550080000000, 0.548276640000000, 0.751922580000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.687726580000000, 0.139449920000000, 0.751922580000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.451723360000000, 0.312273420000000, 0.751922580000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.472783260000000, 0.118390020000000, 0.914744080000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.645606760000000, 0.527216740000000, 0.914744080000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.881609980000000, 0.354393240000000, 0.914744080000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.190786410000000, 0.207644030000000, 0.085025770000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.016857610000000, 0.809213590000000, 0.085025770000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 15 coordinates: [ 0.792355970000000, 0.983142390000000, 0.085025770000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 16 coordinates: [ 0.475880260000000, 0.125689300000000, 0.248307560000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 17 coordinates: [ 0.649809060000000, 0.524119740000000, 0.248307560000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 18 coordinates: [ 0.874310700000000, 0.350190940000000, 0.248307560000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 19 coordinates: [ 0.527216740000000, 0.881609980000000, 0.085255920000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 20 coordinates: [ 0.354393240000000, 0.472783260000000, 0.085255920000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 21 coordinates: [ 0.118390020000000, 0.645606760000000, 0.085255920000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 22 coordinates: [ 0.139449920000000, 0.451723360000000, 0.248077420000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 23 coordinates: [ 0.312273420000000, 0.860550080000000, 0.248077420000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 24 coordinates: [ 0.548276640000000, 0.687726580000000, 0.248077420000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 25 coordinates: [ 0.857453080000000, 0.540977360000000, 0.418359110000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 26 coordinates: [ 0.683524280000000, 0.142546920000000, 0.418359110000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 27 coordinates: [ 0.459022640000000, 0.316475720000000, 0.418359110000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 28 coordinates: [ 0.142546920000000, 0.459022640000000, 0.581640890000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 29 coordinates: [ 0.316475720000000, 0.857453080000000, 0.581640890000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 30 coordinates: [ 0.540977360000000, 0.683524280000000, 0.581640890000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 31 coordinates: [ 0.193883410000000, 0.214943310000000, 0.418589250000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 32 coordinates: [ 0.021059910000000, 0.806116590000000, 0.418589250000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 33 coordinates: [ 0.785056690000000, 0.978940090000000, 0.418589250000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 34 coordinates: [ 0.806116590000000, 0.785056690000000, 0.581410750000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 35 coordinates: [ 0.978940090000000, 0.193883410000000, 0.581410750000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 36 coordinates: [ 0.214943310000000, 0.021059910000000, 0.581410750000000 ] mass: 6.941000 reduced_to: 12 - symbol: Be # 37 coordinates: [ 0.862812730000000, 0.545122220000000, 0.083663210000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 38 coordinates: [ 0.682309490000000, 0.137187270000000, 0.083663210000000 ] mass: 9.012182 reduced_to: 38 - symbol: Be # 39 coordinates: [ 0.454877780000000, 0.317690510000000, 0.083663210000000 ] mass: 9.012182 reduced_to: 39 - symbol: Be # 40 coordinates: [ 0.470520600000000, 0.121544450000000, 0.583003460000000 ] mass: 9.012182 reduced_to: 40 - symbol: Be # 41 coordinates: [ 0.651023840000000, 0.529479400000000, 0.583003460000000 ] mass: 9.012182 reduced_to: 41 - symbol: Be # 42 coordinates: [ 0.878455550000000, 0.348976160000000, 0.583003460000000 ] mass: 9.012182 reduced_to: 42 - symbol: Be # 43 coordinates: [ 0.529479400000000, 0.878455550000000, 0.416996540000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 44 coordinates: [ 0.348976160000000, 0.470520600000000, 0.416996540000000 ] mass: 9.012182 reduced_to: 38 - symbol: Be # 45 coordinates: [ 0.121544450000000, 0.651023840000000, 0.416996540000000 ] mass: 9.012182 reduced_to: 39 - symbol: Be # 46 coordinates: [ 0.137187270000000, 0.454877780000000, 0.916336790000000 ] mass: 9.012182 reduced_to: 40 - 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symbol: F # 101 coordinates: [ 0.443988880000000, 0.882546840000000, 0.918860620000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 102 coordinates: [ 0.438557940000000, 0.556011120000000, 0.918860620000000 ] mass: 18.998403 reduced_to: 78 - symbol: F # 103 coordinates: [ 0.209391830000000, 0.082495090000000, 0.393277570000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 104 coordinates: [ 0.917504910000000, 0.126896740000000, 0.393277570000000 ] mass: 18.998403 reduced_to: 56 - symbol: F # 105 coordinates: [ 0.873103260000000, 0.790608170000000, 0.393277570000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 106 coordinates: [ 0.790608170000000, 0.917504910000000, 0.606722430000000 ] mass: 18.998403 reduced_to: 58 - symbol: F # 107 coordinates: [ 0.082495090000000, 0.873103260000000, 0.606722430000000 ] mass: 18.998403 reduced_to: 59 - symbol: F # 108 coordinates: [ 0.126896740000000, 0.209391830000000, 0.606722430000000 ] mass: 18.998403 reduced_to: 60 - symbol: F # 109 coordinates: [ 0.461377590000000, 0.870432770000000, 0.562988260000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 110 coordinates: [ 0.409055190000000, 0.538622410000000, 0.562988260000000 ] mass: 18.998403 reduced_to: 62 - symbol: F # 111 coordinates: [ 0.129567230000000, 0.590944810000000, 0.562988260000000 ] mass: 18.998403 reduced_to: 63 - symbol: F # 112 coordinates: [ 0.538622410000000, 0.129567230000000, 0.437011740000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 113 coordinates: [ 0.590944810000000, 0.461377590000000, 0.437011740000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 114 coordinates: [ 0.870432770000000, 0.409055190000000, 0.437011740000000 ] mass: 18.998403 reduced_to: 66 - symbol: F # 115 coordinates: [ 0.651197120000000, 0.990334270000000, 0.417779920000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 116 coordinates: [ 0.339137130000000, 0.348802880000000, 0.417779920000000 ] mass: 18.998403 reduced_to: 68 - symbol: F # 117 coordinates: [ 0.009665730000000, 0.660862870000000, 0.417779920000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 118 coordinates: [ 0.348802880000000, 0.009665730000000, 0.582220080000000 ] mass: 18.998403 reduced_to: 70 - 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