# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/50d953fd-c815-45e3-b0c3-94b97418b253/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 Sr3(AlP2)2 / C2/c (15) / materials id 9843](https://mdr.nims.go.jp/datasets/3e87d334-5f32-4e51-ad3c-477572eb175e) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.542655320000000, -5.061523350000000, 0.015877070000000 ] # a - [ 6.542655320000000, 5.061523350000000, 0.015877070000000 ] # b - [ -0.115854940000000, 0.000000000000000, 6.607743530000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.171386740000000, 0.418605140000000, 0.080439540000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.581394860000000, 0.828613260000000, 0.419560460000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.828613260000000, 0.581394860000000, 0.919560460000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.418605140000000, 0.171386740000000, 0.580439540000000 ] mass: 26.981539 - symbol: P # 5 coordinates: [ 0.940379700000000, 0.293657280000000, 0.025216400000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.706342720000000, 0.059620300000000, 0.474783600000000 ] mass: 30.973762 - symbol: P # 7 coordinates: [ 0.740817710000000, 0.579516770000000, 0.576045290000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.420483230000000, 0.259182290000000, 0.923954710000000 ] mass: 30.973762 - symbol: P # 9 coordinates: [ 0.259182290000000, 0.420483230000000, 0.423954710000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.579516770000000, 0.740817710000000, 0.076045290000000 ] mass: 30.973762 - symbol: P # 11 coordinates: [ 0.293657280000000, 0.940379700000000, 0.525216400000000 ] mass: 30.973762 - symbol: P # 12 coordinates: [ 0.059620300000000, 0.706342720000000, 0.974783600000000 ] mass: 30.973762 - symbol: Sr # 13 coordinates: [ 0.747658850000000, 0.007743090000000, 0.957605230000000 ] mass: 87.620000 - symbol: Sr # 14 coordinates: [ 0.992256910000000, 0.252341150000000, 0.542394770000000 ] mass: 87.620000 - symbol: Sr # 15 coordinates: [ 0.252341150000000, 0.992256910000000, 0.042394770000000 ] mass: 87.620000 - symbol: Sr # 16 coordinates: [ 0.007743090000000, 0.747658850000000, 0.457605230000000 ] mass: 87.620000 - symbol: Sr # 17 coordinates: [ 0.597913440000000, 0.402086560000000, 0.250000000000000 ] mass: 87.620000 - symbol: Sr # 18 coordinates: [ 0.402086560000000, 0.597913440000000, 0.750000000000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.076418319859825, -0.098784489456124, 0.001339858277196 ] # a* - [ 0.076418319859825, 0.098784489456124, 0.001339858277196 ] # b* - [ -0.000367235504280, 0.000000000000000, 0.151331154033559 ] # c*unit_cell: lattice: - [ 13.085310639999999, 0.000000000000000, 0.031754140000000 ] # a - [ 0.000000000000000, 10.123046700000000, 0.000000000000000 ] # b - [ -0.115854940000000, 0.000000000000000, 6.607743530000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.794995940000000, 0.623609200000000, 0.080439540000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.205004060000000, 0.623609200000000, 0.419560460000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.205004060000000, 0.376390800000000, 0.919560460000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.794995940000000, 0.376390800000000, 0.580439540000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.294995940000000, 0.123609200000000, 0.080439540000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.705004060000000, 0.123609200000000, 0.419560460000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 7 coordinates: [ 0.705004060000000, 0.876390800000000, 0.919560460000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 8 coordinates: [ 0.294995940000000, 0.876390800000000, 0.580439540000000 ] mass: 26.981539 reduced_to: 4 - symbol: P # 9 coordinates: [ 0.117018490000000, 0.176638790000000, 0.025216400000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.882981510000000, 0.176638790000000, 0.474783600000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 11 coordinates: [ 0.160167240000000, 0.419349530000000, 0.576045290000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 12 coordinates: [ 0.839832760000000, 0.419349530000000, 0.923954710000000 ] mass: 30.973762 reduced_to: 12 - symbol: P # 13 coordinates: [ 0.839832760000000, 0.580650470000000, 0.423954710000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.160167240000000, 0.580650470000000, 0.076045290000000 ] mass: 30.973762 reduced_to: 14 - symbol: P # 15 coordinates: [ 0.117018490000000, 0.823361210000000, 0.525216400000000 ] mass: 30.973762 reduced_to: 15 - symbol: P # 16 coordinates: [ 0.882981510000000, 0.823361210000000, 0.974783600000000 ] mass: 30.973762 reduced_to: 16 - symbol: P # 17 coordinates: [ 0.617018490000000, 0.676638790000000, 0.025216400000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 18 coordinates: [ 0.382981510000000, 0.676638790000000, 0.474783600000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 19 coordinates: [ 0.660167240000000, 0.919349530000000, 0.576045290000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 20 coordinates: [ 0.339832760000000, 0.919349530000000, 0.923954710000000 ] mass: 30.973762 reduced_to: 12 - symbol: P # 21 coordinates: [ 0.339832760000000, 0.080650470000000, 0.423954710000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 22 coordinates: [ 0.660167240000000, 0.080650470000000, 0.076045290000000 ] mass: 30.973762 reduced_to: 14 - symbol: P # 23 coordinates: [ 0.617018490000000, 0.323361210000000, 0.525216400000000 ] mass: 30.973762 reduced_to: 15 - symbol: P # 24 coordinates: [ 0.382981510000000, 0.323361210000000, 0.974783600000000 ] mass: 30.973762 reduced_to: 16 - symbol: Sr # 25 coordinates: [ 0.877700970000000, 0.130042120000000, 0.957605230000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 26 coordinates: [ 0.122299030000000, 0.130042120000000, 0.542394770000000 ] mass: 87.620000 reduced_to: 26 - symbol: Sr # 27 coordinates: [ 0.122299030000000, 0.869957880000000, 0.042394770000000 ] mass: 87.620000 reduced_to: 27 - symbol: Sr # 28 coordinates: [ 0.877700970000000, 0.869957880000000, 0.457605230000000 ] mass: 87.620000 reduced_to: 28 - symbol: Sr # 29 coordinates: [ 0.000000000000000, 0.402086560000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 30 coordinates: [ 0.000000000000000, 0.597913440000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 30 - symbol: Sr # 31 coordinates: [ 0.377700970000000, 0.630042120000000, 0.957605230000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 32 coordinates: [ 0.622299030000000, 0.630042120000000, 0.542394770000000 ] mass: 87.620000 reduced_to: 26 - symbol: Sr # 33 coordinates: [ 0.622299030000000, 0.369957880000000, 0.042394770000000 ] mass: 87.620000 reduced_to: 27 - symbol: Sr # 34 coordinates: [ 0.377700970000000, 0.369957880000000, 0.457605230000000 ] mass: 87.620000 reduced_to: 28 - symbol: Sr # 35 coordinates: [ 0.500000000000000, 0.902086560000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 36 coordinates: [ 0.500000000000000, 0.097913440000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 30supercell: lattice: - [ 13.085310639999999, 0.000000000000000, 0.031754140000000 ] # a - [ 0.000000000000000, 20.246093399999999, 0.000000000000000 ] # b - [ -0.231709880000000, 0.000000000000000, 13.215487059999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.794995940000000, 0.311804600000000, 0.040219770000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.794995940000000, 0.811804600000000, 0.040219770000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.794995940000000, 0.311804600000000, 0.540219770000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.794995940000000, 0.811804600000000, 0.540219770000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.205004060000000, 0.311804600000000, 0.209780230000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.205004060000000, 0.811804600000000, 0.209780230000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 7 coordinates: [ 0.205004060000000, 0.311804600000000, 0.709780230000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 8 coordinates: [ 0.205004060000000, 0.811804600000000, 0.709780230000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 9 coordinates: [ 0.205004060000000, 0.188195400000000, 0.459780230000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.205004060000000, 0.688195400000000, 0.459780230000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 11 coordinates: [ 0.205004060000000, 0.188195400000000, 0.959780230000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 12 coordinates: [ 0.205004060000000, 0.688195400000000, 0.959780230000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 13 coordinates: [ 0.794995940000000, 0.188195400000000, 0.290219770000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.794995940000000, 0.688195400000000, 0.290219770000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 15 coordinates: [ 0.794995940000000, 0.188195400000000, 0.790219770000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 16 coordinates: [ 0.794995940000000, 0.688195400000000, 0.790219770000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 17 coordinates: [ 0.294995940000000, 0.061804600000000, 0.040219770000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 18 coordinates: [ 0.294995940000000, 0.561804600000000, 0.040219770000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 19 coordinates: [ 0.294995940000000, 0.061804600000000, 0.540219770000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 20 coordinates: [ 0.294995940000000, 0.561804600000000, 0.540219770000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 21 coordinates: [ 0.705004060000000, 0.061804600000000, 0.209780230000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 22 coordinates: [ 0.705004060000000, 0.561804600000000, 0.209780230000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 23 coordinates: [ 0.705004060000000, 0.061804600000000, 0.709780230000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 24 coordinates: [ 0.705004060000000, 0.561804600000000, 0.709780230000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 25 coordinates: [ 0.705004060000000, 0.438195400000000, 0.459780230000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 26 coordinates: [ 0.705004060000000, 0.938195400000000, 0.459780230000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 27 coordinates: [ 0.705004060000000, 0.438195400000000, 0.959780230000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 28 coordinates: [ 0.705004060000000, 0.938195400000000, 0.959780230000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 29 coordinates: [ 0.294995940000000, 0.438195400000000, 0.290219770000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 30 coordinates: [ 0.294995940000000, 0.938195400000000, 0.290219770000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 31 coordinates: [ 0.294995940000000, 0.438195400000000, 0.790219770000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 32 coordinates: [ 0.294995940000000, 0.938195400000000, 0.790219770000000 ] mass: 26.981539 reduced_to: 13 - symbol: P # 33 coordinates: [ 0.117018490000000, 0.088319395000000, 0.012608200000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 34 coordinates: [ 0.117018490000000, 0.588319395000000, 0.012608200000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 35 coordinates: [ 0.117018490000000, 0.088319395000000, 0.512608200000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 36 coordinates: [ 0.117018490000000, 0.588319395000000, 0.512608200000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 37 coordinates: [ 0.882981510000000, 0.088319395000000, 0.237391800000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 38 coordinates: [ 0.882981510000000, 0.588319395000000, 0.237391800000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 39 coordinates: [ 0.882981510000000, 0.088319395000000, 0.737391800000000 ] mass: 30.973762 reduced_to: 37 - 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symbol: P # 85 coordinates: [ 0.660167240000000, 0.040325235000000, 0.038022645000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 86 coordinates: [ 0.660167240000000, 0.540325235000000, 0.038022645000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 87 coordinates: [ 0.660167240000000, 0.040325235000000, 0.538022645000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 88 coordinates: [ 0.660167240000000, 0.540325235000000, 0.538022645000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 89 coordinates: [ 0.617018490000000, 0.161680605000000, 0.262608200000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 90 coordinates: [ 0.617018490000000, 0.661680605000000, 0.262608200000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 91 coordinates: [ 0.617018490000000, 0.161680605000000, 0.762608200000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 92 coordinates: [ 0.617018490000000, 0.661680605000000, 0.762608200000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 93 coordinates: [ 0.382981510000000, 0.161680605000000, 0.487391800000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 94 coordinates: [ 0.382981510000000, 0.661680605000000, 0.487391800000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 95 coordinates: [ 0.382981510000000, 0.161680605000000, 0.987391800000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 96 coordinates: [ 0.382981510000000, 0.661680605000000, 0.987391800000000 ] mass: 30.973762 reduced_to: 61 - symbol: Sr # 97 coordinates: [ 0.877700970000000, 0.065021060000000, 0.478802615000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 98 coordinates: [ 0.877700970000000, 0.565021060000000, 0.478802615000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 99 coordinates: [ 0.877700970000000, 0.065021060000000, 0.978802615000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 100 coordinates: [ 0.877700970000000, 0.565021060000000, 0.978802615000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 101 coordinates: [ 0.122299030000000, 0.065021060000000, 0.271197385000000 ] mass: 87.620000 reduced_to: 101 - symbol: Sr # 102 coordinates: [ 0.122299030000000, 0.565021060000000, 0.271197385000000 ] mass: 87.620000 reduced_to: 101 - 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