# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fbf0a7e9-01c1-4aff-80cc-10ded4a926bd/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 BaBe2Si2O7 / Pmn2_1 (31) / materials id 12797](https://mdr.nims.go.jp/datasets/a28405a5-d403-4f16-b45b-b1052e74e65c) ## 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: "Pmn2_1" number: 31 Hall_symbol: "P 2ac -2"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 11.650962290000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.919305280000000, 0.000000000000000 ] # b - 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symbol: Si # 111 coordinates: [ 0.371561970000000, 0.412840825000000, 0.343720006666667 ] mass: 28.085500 reduced_to: 109 - symbol: Si # 112 coordinates: [ 0.371561970000000, 0.912840825000000, 0.343720006666667 ] mass: 28.085500 reduced_to: 109 - symbol: Si # 113 coordinates: [ 0.371561970000000, 0.412840825000000, 0.677053340000000 ] mass: 28.085500 reduced_to: 109 - symbol: Si # 114 coordinates: [ 0.371561970000000, 0.912840825000000, 0.677053340000000 ] mass: 28.085500 reduced_to: 109 - symbol: Si # 115 coordinates: [ 0.128438030000000, 0.087159175000000, 0.177053340000000 ] mass: 28.085500 reduced_to: 115 - symbol: Si # 116 coordinates: [ 0.128438030000000, 0.587159175000000, 0.177053340000000 ] mass: 28.085500 reduced_to: 115 - symbol: Si # 117 coordinates: [ 0.128438030000000, 0.087159175000000, 0.510386673333333 ] mass: 28.085500 reduced_to: 115 - symbol: Si # 118 coordinates: [ 0.128438030000000, 0.587159175000000, 0.510386673333333 ] mass: 28.085500 reduced_to: 115 - symbol: Si # 119 coordinates: [ 0.128438030000000, 0.087159175000000, 0.843720006666667 ] mass: 28.085500 reduced_to: 115 - symbol: Si # 120 coordinates: [ 0.128438030000000, 0.587159175000000, 0.843720006666667 ] mass: 28.085500 reduced_to: 115 - symbol: Si # 121 coordinates: [ 0.871561970000000, 0.087159175000000, 0.177053340000000 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 122 coordinates: [ 0.871561970000000, 0.587159175000000, 0.177053340000000 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 123 coordinates: [ 0.871561970000000, 0.087159175000000, 0.510386673333333 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 124 coordinates: [ 0.871561970000000, 0.587159175000000, 0.510386673333333 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 125 coordinates: [ 0.871561970000000, 0.087159175000000, 0.843720006666667 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 126 coordinates: [ 0.871561970000000, 0.587159175000000, 0.843720006666667 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 127 coordinates: [ 0.628438030000000, 0.412840825000000, 0.010386673333333 ] mass: 28.085500 reduced_to: 127 - symbol: Si # 128 coordinates: [ 0.628438030000000, 0.912840825000000, 0.010386673333333 ] mass: 28.085500 reduced_to: 127 - symbol: Si # 129 coordinates: [ 0.628438030000000, 0.412840825000000, 0.343720006666667 ] mass: 28.085500 reduced_to: 127 - symbol: Si # 130 coordinates: [ 0.628438030000000, 0.912840825000000, 0.343720006666667 ] mass: 28.085500 reduced_to: 127 - symbol: Si # 131 coordinates: [ 0.628438030000000, 0.412840825000000, 0.677053340000000 ] mass: 28.085500 reduced_to: 127 - symbol: Si # 132 coordinates: [ 0.628438030000000, 0.912840825000000, 0.677053340000000 ] mass: 28.085500 reduced_to: 127 - symbol: Ba # 133 coordinates: [ 0.000000000000000, 0.351168145000000, 0.002753400000000 ] mass: 137.327000 reduced_to: 133 - symbol: Ba # 134 coordinates: [ 0.000000000000000, 0.851168145000000, 0.002753400000000 ] mass: 137.327000 reduced_to: 133 - symbol: Ba # 135 coordinates: [ 0.000000000000000, 0.351168145000000, 0.336086733333333 ] mass: 137.327000 reduced_to: 133 - symbol: Ba # 136 coordinates: [ 0.000000000000000, 0.851168145000000, 0.336086733333333 ] mass: 137.327000 reduced_to: 133 - symbol: Ba # 137 coordinates: [ 0.000000000000000, 0.351168145000000, 0.669420066666667 ] mass: 137.327000 reduced_to: 133 - symbol: Ba # 138 coordinates: [ 0.000000000000000, 0.851168145000000, 0.669420066666667 ] mass: 137.327000 reduced_to: 133 - symbol: Ba # 139 coordinates: [ 0.500000000000000, 0.148831855000000, 0.169420066666667 ] mass: 137.327000 reduced_to: 139 - symbol: Ba # 140 coordinates: [ 0.500000000000000, 0.648831855000000, 0.169420066666667 ] mass: 137.327000 reduced_to: 139 - symbol: Ba # 141 coordinates: [ 0.500000000000000, 0.148831855000000, 0.502753400000000 ] mass: 137.327000 reduced_to: 139 - symbol: Ba # 142 coordinates: [ 0.500000000000000, 0.648831855000000, 0.502753400000000 ] mass: 137.327000 reduced_to: 139 - symbol: Ba # 143 coordinates: [ 0.500000000000000, 0.148831855000000, 0.836086733333333 ] mass: 137.327000 reduced_to: 139 - symbol: Ba # 144 coordinates: [ 0.500000000000000, 0.648831855000000, 0.836086733333333 ] mass: 137.327000 reduced_to: 139born_effective_charge:- # 1 (Be) - [ 1.903165040000000, 0.013983830000000, 0.096046820000000 ] - [ -0.122648860000000, 1.853884550000000, 0.039713100000000 ] - [ -0.125620070000000, -0.071089930000000, 1.885186010000000 ]- # 2 (Be) - [ 1.903165040000000, 0.013983830000000, -0.096046820000000 ] - [ -0.122648860000000, 1.853884550000000, -0.039713100000000 ] - [ 0.125620070000000, 0.071089930000000, 1.885186010000000 ]- # 3 (Be) - [ 1.903165040000000, -0.013983830000000, -0.096046820000000 ] - [ 0.122648860000000, 1.853884550000000, 0.039713100000000 ] - [ 0.125620070000000, -0.071089930000000, 1.885186010000000 ]- # 4 (Be) - [ 1.903165040000000, -0.013983830000000, 0.096046820000000 ] - [ 0.122648860000000, 1.853884550000000, -0.039713100000000 ] - [ -0.125620070000000, 0.071089930000000, 1.885186010000000 ]- # 5 (O) - [ -2.604646310000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.440286880000000, 0.204192920000000 ] - [ 0.000000000000000, 0.174767080000000, -1.427490910000000 ]- # 6 (O) - [ -2.604646310000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.440286880000000, -0.204192920000000 ] - [ 0.000000000000000, -0.174767080000000, -1.427490910000000 ]- # 7 (O) - [ -1.712606910000000, 0.095292740000000, -0.216054070000000 ] - [ 0.074271700000000, -1.574062750000000, 0.226553580000000 ] - [ -0.242502050000000, 0.268821470000000, -2.081146020000000 ]- # 8 (O) - [ -1.712606910000000, 0.095292740000000, 0.216054070000000 ] - [ 0.074271700000000, -1.574062750000000, -0.226553580000000 ] - [ 0.242502050000000, -0.268821470000000, -2.081146020000000 ]- # 9 (O) - [ -1.712606910000000, -0.095292740000000, 0.216054070000000 ] - [ -0.074271700000000, -1.574062750000000, 0.226553580000000 ] - [ 0.242502050000000, 0.268821470000000, -2.081146020000000 ]- # 10 (O) - [ -1.712606910000000, -0.095292740000000, -0.216054070000000 ] - [ -0.074271700000000, -1.574062750000000, -0.226553580000000 ] - [ -0.242502050000000, -0.268821470000000, -2.081146020000000 ]- # 11 (O) - [ -1.737481850000000, -0.263872880000000, -0.141411950000000 ] - [ -0.305452940000000, -2.160301980000000, 0.182858360000000 ] - [ -0.087745710000000, 0.131772480000000, -1.549232780000000 ]- # 12 (O) - [ -1.737481850000000, -0.263872880000000, 0.141411950000000 ] - [ -0.305452940000000, -2.160301980000000, -0.182858360000000 ] - [ 0.087745710000000, -0.131772480000000, -1.549232780000000 ]- # 13 (O) - [ -1.737481850000000, 0.263872880000000, -0.141411950000000 ] - [ 0.305452940000000, -2.160301980000000, -0.182858360000000 ] - [ -0.087745710000000, -0.131772480000000, -1.549232780000000 ]- # 14 (O) - [ -1.737481850000000, 0.263872880000000, 0.141411950000000 ] - [ 0.305452940000000, -2.160301980000000, 0.182858360000000 ] - [ 0.087745710000000, 0.131772480000000, -1.549232780000000 ]- # 15 (O) - [ -1.633366950000000, 0.425346180000000, -0.303284680000000 ] - [ 0.333734300000000, -1.835679710000000, -0.028717540000000 ] - [ -0.289341170000000, 0.037698000000000, -1.941501710000000 ]- # 16 (O) - [ -1.633366950000000, 0.425346180000000, 0.303284680000000 ] - [ 0.333734300000000, -1.835679710000000, 0.028717540000000 ] - [ 0.289341170000000, -0.037698000000000, -1.941501710000000 ]- # 17 (O) - [ -1.633366950000000, -0.425346180000000, -0.303284680000000 ] - [ -0.333734300000000, -1.835679710000000, 0.028717540000000 ] - [ -0.289341170000000, -0.037698000000000, -1.941501710000000 ]- # 18 (O) - [ -1.633366950000000, -0.425346180000000, 0.303284680000000 ] - [ -0.333734300000000, -1.835679710000000, -0.028717540000000 ] - [ 0.289341170000000, 0.037698000000000, -1.941501710000000 ]- # 19 (Si) - [ 3.149009650000000, 0.036563870000000, -0.087151610000000 ] - [ 0.045435450000000, 3.021274950000000, -0.055841780000000 ] - [ 0.020865580000000, -0.049188840000000, 3.030187900000000 ]- # 20 (Si) - [ 3.149009650000000, 0.036563870000000, 0.087151610000000 ] - [ 0.045435450000000, 3.021274950000000, 0.055841780000000 ] - [ -0.020865580000000, 0.049188840000000, 3.030187900000000 ]- # 21 (Si) - [ 3.149009650000000, -0.036563870000000, -0.087151610000000 ] - [ -0.045435450000000, 3.021274950000000, 0.055841780000000 ] - [ 0.020865580000000, 0.049188840000000, 3.030187900000000 ]- # 22 (Si) - [ 3.149009650000000, -0.036563870000000, 0.087151610000000 ] - [ -0.045435450000000, 3.021274950000000, -0.055841780000000 ] - [ -0.020865580000000, -0.049188840000000, 3.030187900000000 ]- # 23 (Ba) - [ 2.667208370000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.830056770000000, 0.067021800000000 ] - [ 0.000000000000000, 0.057512270000000, 2.740504110000000 ]- # 24 (Ba) - [ 2.667208370000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.830056770000000, -0.067021800000000 ] - [ 0.000000000000000, -0.057512270000000, 2.740504110000000 ]dielectric_constant: - [ 3.073594350000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.116818390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.102113280000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1848977000000000, -0.0007112500000000, 0.0149101100000000 ] - [ -0.0022025000000000, -0.0010070500000000, -0.0005880700000000 ] - 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