# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/69513464-0283-454f-a7b1-3b680ba21b1a/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 SrCa2I6 / P4_2/mnm (136) / materials id 755684](https://mdr.nims.go.jp/datasets/e2e2fd42-4980-4f60-8eb0-c7f07964651f) ## 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: "P4_2/mnm" number: 136 Hall_symbol: "-P 4n 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.405218390000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.405218390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.152084990000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 - symbol: Ca # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.332883020000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.667116980000000 ] mass: 40.078000 - symbol: Ca # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.167116980000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.832883020000000 ] mass: 40.078000 - symbol: I # 7 coordinates: [ 0.202328430000000, 0.797671570000000, 0.173280910000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.202328430000000, 0.797671570000000, 0.826719090000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.190948940000000, 0.809051060000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.309051060000000, 0.309051060000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.297671570000000, 0.297671570000000, 0.326719090000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.297671570000000, 0.297671570000000, 0.673280910000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.702328430000000, 0.702328430000000, 0.326719090000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.702328430000000, 0.702328430000000, 0.673280910000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.690948940000000, 0.690948940000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.809051060000000, 0.190948940000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.797671570000000, 0.202328430000000, 0.173280910000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.797671570000000, 0.202328430000000, 0.826719090000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.135039906635353, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.135039906635353, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.070660966260916 ] # c*unit_cell: lattice: - [ 7.405218390000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.405218390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.152084990000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.332883020000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.667116980000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.167116980000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.832883020000000 ] mass: 40.078000 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.202328430000000, 0.797671570000000, 0.173280910000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.202328430000000, 0.797671570000000, 0.826719090000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.190948940000000, 0.809051060000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.309051060000000, 0.309051060000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.297671570000000, 0.297671570000000, 0.326719090000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.297671570000000, 0.297671570000000, 0.673280910000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.702328430000000, 0.702328430000000, 0.326719090000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.702328430000000, 0.702328430000000, 0.673280910000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.690948940000000, 0.690948940000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.809051060000000, 0.190948940000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.797671570000000, 0.202328430000000, 0.173280910000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.797671570000000, 0.202328430000000, 0.826719090000000 ] mass: 126.904470 reduced_to: 18supercell: lattice: - [ 14.810436780000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.810436780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 28.304169980000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Ca # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.166441510000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.166441510000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.166441510000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.166441510000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666441510000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666441510000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666441510000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666441510000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333558490000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333558490000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333558490000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333558490000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833558490000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.833558490000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.833558490000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.833558490000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.083558490000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.083558490000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.083558490000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.083558490000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 37 coordinates: [ 0.250000000000000, 0.250000000000000, 0.583558490000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.583558490000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 39 coordinates: [ 0.250000000000000, 0.750000000000000, 0.583558490000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.583558490000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 41 coordinates: [ 0.250000000000000, 0.250000000000000, 0.416441510000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 42 coordinates: [ 0.750000000000000, 0.250000000000000, 0.416441510000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 43 coordinates: [ 0.250000000000000, 0.750000000000000, 0.416441510000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 44 coordinates: [ 0.750000000000000, 0.750000000000000, 0.416441510000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 45 coordinates: [ 0.250000000000000, 0.250000000000000, 0.916441510000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 46 coordinates: [ 0.750000000000000, 0.250000000000000, 0.916441510000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 47 coordinates: [ 0.250000000000000, 0.750000000000000, 0.916441510000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.916441510000000 ] mass: 40.078000 reduced_to: 41 - symbol: I # 49 coordinates: [ 0.101164215000000, 0.398835785000000, 0.086640455000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.601164215000000, 0.398835785000000, 0.086640455000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.101164215000000, 0.898835785000000, 0.086640455000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.601164215000000, 0.898835785000000, 0.086640455000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.101164215000000, 0.398835785000000, 0.586640455000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 54 coordinates: [ 0.601164215000000, 0.398835785000000, 0.586640455000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 55 coordinates: [ 0.101164215000000, 0.898835785000000, 0.586640455000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 56 coordinates: [ 0.601164215000000, 0.898835785000000, 0.586640455000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 57 coordinates: [ 0.101164215000000, 0.398835785000000, 0.413359545000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.601164215000000, 0.398835785000000, 0.413359545000000 ] mass: 126.904470 reduced_to: 57 - 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symbol: I # 104 coordinates: [ 0.851164215000000, 0.851164215000000, 0.663359545000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 105 coordinates: [ 0.351164215000000, 0.351164215000000, 0.336640455000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 106 coordinates: [ 0.851164215000000, 0.351164215000000, 0.336640455000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 107 coordinates: [ 0.351164215000000, 0.851164215000000, 0.336640455000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 108 coordinates: [ 0.851164215000000, 0.851164215000000, 0.336640455000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 109 coordinates: [ 0.351164215000000, 0.351164215000000, 0.836640455000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 110 coordinates: [ 0.851164215000000, 0.351164215000000, 0.836640455000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 111 coordinates: [ 0.351164215000000, 0.851164215000000, 0.836640455000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 112 coordinates: [ 0.851164215000000, 0.851164215000000, 0.836640455000000 ] mass: 126.904470 reduced_to: 105 - 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