# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e5f04c66-9815-44ca-b97e-abdd658e8d6c/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(LaSe2)2 / I-42d (122) / materials id 37741](https://mdr.nims.go.jp/datasets/db156261-c88b-4484-bf83-fa2d351130f7) ## 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: "I-42d" number: 122 Hall_symbol: "I -4 2bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -4.588239195000000, 4.588239195000000, 4.564246250000000 ] # a - [ 4.588239195000000, -4.588239195000000, 4.564246250000000 ] # b - [ 4.588239195000000, 4.588239195000000, -4.564246250000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: La # 3 coordinates: [ 0.375000000000000, 0.997165190000000, 0.122165190000000 ] mass: 138.905470 - symbol: La # 4 coordinates: [ 0.747165190000000, 0.625000000000000, 0.622165190000000 ] mass: 138.905470 - symbol: La # 5 coordinates: [ 0.875000000000000, 0.252834810000000, 0.877834810000000 ] mass: 138.905470 - symbol: La # 6 coordinates: [ 0.002834810000000, 0.125000000000000, 0.377834810000000 ] mass: 138.905470 - symbol: Se # 7 coordinates: [ 0.107540490000000, 0.519795690000000, 0.746653120000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.639112630000000, 0.892459510000000, 0.412255200000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.269795690000000, 0.357540490000000, 0.246653120000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.976857430000000, 0.730204310000000, 0.087744800000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.642459510000000, 0.889112630000000, 0.912255200000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.480204310000000, 0.226857430000000, 0.587744800000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.773142570000000, 0.360887370000000, 0.253346880000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.110887370000000, 0.023142570000000, 0.753346880000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.108974266325276, 0.109547113063849 ] # a* - [ 0.108974266325276, 0.000000000000000, 0.109547113063849 ] # b* - [ 0.108974266325276, 0.108974266325276, 0.000000000000000 ] # c*unit_cell: lattice: - [ 9.176478390000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.176478390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.128492500000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: La # 5 coordinates: [ 0.372165190000000, 0.750000000000000, 0.625000000000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 6 coordinates: [ 0.750000000000000, 0.872165190000000, 0.875000000000000 ] mass: 138.905470 reduced_to: 6 - symbol: La # 7 coordinates: [ 0.627834810000000, 0.250000000000000, 0.625000000000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 8 coordinates: [ 0.250000000000000, 0.127834810000000, 0.875000000000000 ] mass: 138.905470 reduced_to: 8 - symbol: La # 9 coordinates: [ 0.872165190000000, 0.250000000000000, 0.125000000000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 10 coordinates: [ 0.250000000000000, 0.372165190000000, 0.375000000000000 ] mass: 138.905470 reduced_to: 6 - symbol: La # 11 coordinates: [ 0.127834810000000, 0.750000000000000, 0.125000000000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 12 coordinates: [ 0.750000000000000, 0.627834810000000, 0.375000000000000 ] mass: 138.905470 reduced_to: 8 - symbol: Se # 13 coordinates: [ 0.579454160000000, 0.167198960000000, 0.940341530000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.332801040000000, 0.079454160000000, 0.559658470000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.667198960000000, 0.579454160000000, 0.690341530000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.920545840000000, 0.167198960000000, 0.809658470000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.579454160000000, 0.332801040000000, 0.309658470000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.167198960000000, 0.420545840000000, 0.059658470000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.420545840000000, 0.832801040000000, 0.940341530000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.332801040000000, 0.420545840000000, 0.690341530000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.079454160000000, 0.667198960000000, 0.440341530000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 22 coordinates: [ 0.832801040000000, 0.579454160000000, 0.059658470000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 23 coordinates: [ 0.167198960000000, 0.079454160000000, 0.190341530000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 24 coordinates: [ 0.420545840000000, 0.667198960000000, 0.309658470000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 25 coordinates: [ 0.079454160000000, 0.832801040000000, 0.809658470000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 26 coordinates: [ 0.667198960000000, 0.920545840000000, 0.559658470000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 27 coordinates: [ 0.920545840000000, 0.332801040000000, 0.440341530000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 28 coordinates: [ 0.832801040000000, 0.920545840000000, 0.190341530000000 ] mass: 78.960000 reduced_to: 20supercell: lattice: - [ 9.176478390000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.176478390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.256985000000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: La # 9 coordinates: [ 0.372165190000000, 0.750000000000000, 0.312500000000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 10 coordinates: [ 0.372165190000000, 0.750000000000000, 0.812500000000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 11 coordinates: [ 0.750000000000000, 0.872165190000000, 0.437500000000000 ] mass: 138.905470 reduced_to: 11 - symbol: La # 12 coordinates: [ 0.750000000000000, 0.872165190000000, 0.937500000000000 ] mass: 138.905470 reduced_to: 11 - symbol: La # 13 coordinates: [ 0.627834810000000, 0.250000000000000, 0.312500000000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 14 coordinates: [ 0.627834810000000, 0.250000000000000, 0.812500000000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 15 coordinates: [ 0.250000000000000, 0.127834810000000, 0.437500000000000 ] mass: 138.905470 reduced_to: 15 - symbol: La # 16 coordinates: [ 0.250000000000000, 0.127834810000000, 0.937500000000000 ] mass: 138.905470 reduced_to: 15 - symbol: La # 17 coordinates: [ 0.872165190000000, 0.250000000000000, 0.062500000000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 18 coordinates: [ 0.872165190000000, 0.250000000000000, 0.562500000000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 19 coordinates: [ 0.250000000000000, 0.372165190000000, 0.187500000000000 ] mass: 138.905470 reduced_to: 11 - symbol: La # 20 coordinates: [ 0.250000000000000, 0.372165190000000, 0.687500000000000 ] mass: 138.905470 reduced_to: 11 - symbol: La # 21 coordinates: [ 0.127834810000000, 0.750000000000000, 0.062500000000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 22 coordinates: [ 0.127834810000000, 0.750000000000000, 0.562500000000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 23 coordinates: [ 0.750000000000000, 0.627834810000000, 0.187500000000000 ] mass: 138.905470 reduced_to: 15 - symbol: La # 24 coordinates: [ 0.750000000000000, 0.627834810000000, 0.687500000000000 ] mass: 138.905470 reduced_to: 15 - symbol: Se # 25 coordinates: [ 0.579454160000000, 0.167198960000000, 0.470170765000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.579454160000000, 0.167198960000000, 0.970170765000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.332801040000000, 0.079454160000000, 0.279829235000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.332801040000000, 0.079454160000000, 0.779829235000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 29 coordinates: [ 0.667198960000000, 0.579454160000000, 0.345170765000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.667198960000000, 0.579454160000000, 0.845170765000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.920545840000000, 0.167198960000000, 0.404829235000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.920545840000000, 0.167198960000000, 0.904829235000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 33 coordinates: [ 0.579454160000000, 0.332801040000000, 0.154829235000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.579454160000000, 0.332801040000000, 0.654829235000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.167198960000000, 0.420545840000000, 0.029829235000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.167198960000000, 0.420545840000000, 0.529829235000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 37 coordinates: [ 0.420545840000000, 0.832801040000000, 0.470170765000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.420545840000000, 0.832801040000000, 0.970170765000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.332801040000000, 0.420545840000000, 0.345170765000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 40 coordinates: [ 0.332801040000000, 0.420545840000000, 0.845170765000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 41 coordinates: [ 0.079454160000000, 0.667198960000000, 0.220170765000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 42 coordinates: [ 0.079454160000000, 0.667198960000000, 0.720170765000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 43 coordinates: [ 0.832801040000000, 0.579454160000000, 0.029829235000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 44 coordinates: [ 0.832801040000000, 0.579454160000000, 0.529829235000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 45 coordinates: [ 0.167198960000000, 0.079454160000000, 0.095170765000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 46 coordinates: [ 0.167198960000000, 0.079454160000000, 0.595170765000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 47 coordinates: [ 0.420545840000000, 0.667198960000000, 0.154829235000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 48 coordinates: [ 0.420545840000000, 0.667198960000000, 0.654829235000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 49 coordinates: [ 0.079454160000000, 0.832801040000000, 0.404829235000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 50 coordinates: [ 0.079454160000000, 0.832801040000000, 0.904829235000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 51 coordinates: [ 0.667198960000000, 0.920545840000000, 0.279829235000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 52 coordinates: [ 0.667198960000000, 0.920545840000000, 0.779829235000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 53 coordinates: [ 0.920545840000000, 0.332801040000000, 0.220170765000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 54 coordinates: [ 0.920545840000000, 0.332801040000000, 0.720170765000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 55 coordinates: [ 0.832801040000000, 0.920545840000000, 0.095170765000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 56 coordinates: [ 0.832801040000000, 0.920545840000000, 0.595170765000000 ] mass: 78.960000 reduced_to: 39born_effective_charge:- # 1 (Ba) - [ 2.588621290000000, 0.152256880000000, 0.000000000000000 ] - [ -0.152256880000000, 2.588621290000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.920947750000000 ]- # 2 (Ba) - [ 2.588621290000000, -0.152256880000000, -0.000000000000000 ] - [ 0.152256880000000, 2.588621290000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.920947750000000 ]- # 3 (La) - [ 3.928868820000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 4.242715110000000, 0.605338410000000 ] - [ -0.000000000000000, 0.430422950000000, 4.012900200000000 ]- # 4 (La) - [ 4.242715110000000, 0.000000000000000, 0.605338410000000 ] - [ -0.000000000000000, 3.928868820000000, -0.000000000000000 ] - [ 0.430422950000000, 0.000000000000000, 4.012900200000000 ]- # 5 (La) - [ 3.928868820000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 4.242715110000000, -0.605338410000000 ] - [ 0.000000000000000, -0.430422950000000, 4.012900200000000 ]- # 6 (La) - [ 4.242715110000000, 0.000000000000000, -0.605338410000000 ] - [ -0.000000000000000, 3.928868820000000, 0.000000000000000 ] - [ -0.430422950000000, -0.000000000000000, 4.012900200000000 ]- # 7 (Se) - [ -3.008880790000000, 0.137024020000000, -0.170006570000000 ] - [ 0.113235290000000, -2.371221820000000, 0.158748870000000 ] - [ -0.308588300000000, 0.083866840000000, -2.736687040000000 ]- # 8 (Se) - [ -2.371221820000000, -0.113235290000000, 0.158748870000000 ] - [ -0.137024020000000, -3.008880790000000, 0.170006570000000 ] - [ 0.083866840000000, 0.308588300000000, -2.736687040000000 ]- # 9 (Se) - [ -2.371221820000000, 0.113235290000000, 0.158748870000000 ] - [ 0.137024020000000, -3.008880790000000, -0.170006570000000 ] - [ 0.083866840000000, -0.308588300000000, -2.736687040000000 ]- # 10 (Se) - [ -3.008880790000000, -0.137024020000000, -0.170006570000000 ] - [ -0.113235290000000, -2.371221820000000, -0.158748870000000 ] - [ -0.308588300000000, -0.083866840000000, -2.736687040000000 ]- # 11 (Se) - [ -3.008880790000000, -0.137024020000000, 0.170006570000000 ] - [ -0.113235290000000, -2.371221820000000, 0.158748870000000 ] - [ 0.308588300000000, 0.083866840000000, -2.736687040000000 ]- # 12 (Se) - [ -2.371221820000000, -0.113235290000000, -0.158748870000000 ] - [ -0.137024020000000, -3.008880790000000, -0.170006570000000 ] - [ -0.083866840000000, -0.308588300000000, -2.736687040000000 ]- # 13 (Se) - [ -3.008880790000000, 0.137024020000000, 0.170006570000000 ] - [ 0.113235290000000, -2.371221820000000, -0.158748870000000 ] - [ 0.308588300000000, -0.083866840000000, -2.736687040000000 ]- # 14 (Se) - [ -2.371221820000000, 0.113235290000000, -0.158748870000000 ] - [ 0.137024020000000, -3.008880790000000, 0.170006570000000 ] - [ -0.083866840000000, 0.308588300000000, -2.736687040000000 ]dielectric_constant: - [ 9.330190869999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 9.330190869999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.733783030000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0609266100000000, 0.0000024400000000, 0.0000746200000000 ] - [ -0.0000730500000000, 0.0000002300000000, -0.0000010600000000 ] - [ -0.0007419100000000, 0.0002166800000000, 0.0000031000000000 ] - [ -0.0001931700000000, -0.0000270300000000, -0.0000003200000000 ] - 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[ 0.0063572100000000, 0.0045438500000000, 0.0018901600000000 ] - [ 0.0000920900000000, 0.0000144900000000, -0.0000396300000000 ] - [ 0.0007612100000000, -0.0045292900000000, 0.0016155500000000 ] - [ -0.0000241000000000, -0.0000107600000000, 0.0000128900000000 ] - [ 0.0003255500000000, -0.0001114100000000, -0.0001699300000000 ] - [ 0.0020945400000000, 0.0008295300000000, -0.0018077300000000 ] - [ 0.0037422600000000, -0.0013242800000000, -0.0038263600000000 ] - [ 0.0001500100000000, 0.0000030300000000, -0.0002989400000000 ] - [ 0.0000540500000000, 0.0003716800000000, -0.0003909100000000 ] - [ 0.0001612400000000, -0.0000294700000000, -0.0000213000000000 ] - [ -0.0003245500000000, -0.0001307900000000, -0.0001034600000000 ] - [ -0.0005469700000000, -0.0002063700000000, 0.0002125500000000 ] - [ 0.0022688200000000, 0.0045157000000000, 0.0008474500000000 ] - [ 0.0000639600000000, 0.0000235900000000, 0.0000762800000000 ] - [ -0.0003007100000000, 0.0007373100000000, -0.0006356500000000 ] - [ -0.0000543800000000, 0.0000536800000000, 0.0000980300000000 ] - [ 0.0003141200000000, -0.0000651800000000, 0.0001066600000000 ] - [ 0.0020869600000000, 0.0008782300000000, 0.0017385400000000 ] - [ 0.0000986300000000, 0.0003598300000000, 0.0003244600000000 ] - [ 0.0002062700000000, -0.0000438200000000, -0.0000405500000000 ] - [ -0.0007437600000000, 0.0001705300000000, 0.0000017700000000 ] - [ -0.0000555500000000, -0.0000452600000000, -0.0000527800000000 ] - [ -0.0002479800000000, 0.0007670100000000, 0.0007046600000000 ] - [ -0.0000074200000000, 0.0000653700000000, -0.0000336600000000 ] - [ 0.0149845500000000, -0.0051993700000000, 0.0027147600000000 ] - [ -0.0001090700000000, -0.0000526900000000, 0.0001560700000000 ] - [ 0.0022872200000000, 0.0044755800000000, -0.0007857000000000 ] - [ 0.0000527000000000, -0.0000241100000000, -0.0000135800000000 ] - [ -0.0003124900000000, -0.0000846200000000, 0.0001655600000000 ] - [ -0.0005358300000000, -0.0001566400000000, -0.0001425500000000 ] - [ 0.0037456200000000, -0.0013598100000000, 0.0040020000000000 ] - [ 0.0001051700000000, -0.0000099000000000, 0.0003680900000000 ] - 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