# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/af9763c6-3be2-4f7e-8531-5d7fc8a46ed2/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 Sr2LuBiO6 / P2_1/c (14) / materials id 23100](https://mdr.nims.go.jp/datasets/dad0f09b-6a32-4911-8083-ec3f719b83a5) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.834200620000000, 0.000000000000000, 0.001531840000000 ] # a - [ 0.000000000000000, 5.935655690000000, 0.000000000000000 ] # b - [ -5.845835280000000, 0.000000000000000, 8.297033100000000 ] # c points: - symbol: O # 1 coordinates: [ 0.335644750000000, 0.293561960000000, 0.546375310000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.664355250000000, 0.793561960000000, 0.953624690000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.664355250000000, 0.706438040000000, 0.453624690000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.335644750000000, 0.206438040000000, 0.046375310000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.251259320000000, 0.788676510000000, 0.547335190000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.748740680000000, 0.288676510000000, 0.952664810000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.748740680000000, 0.211323490000000, 0.452664810000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.251259320000000, 0.711323490000000, 0.047335190000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.841100550000000, 0.971365620000000, 0.753048350000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.158899450000000, 0.471365620000000, 0.746951650000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.158899450000000, 0.028634380000000, 0.246951650000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.841100550000000, 0.528634380000000, 0.253048350000000 ] mass: 15.999400 - symbol: Sr # 13 coordinates: [ 0.739317680000000, 0.541974150000000, 0.749947270000000 ] mass: 87.620000 - symbol: Sr # 14 coordinates: [ 0.260682320000000, 0.041974150000000, 0.750052730000000 ] mass: 87.620000 - symbol: Sr # 15 coordinates: [ 0.739317680000000, 0.958025850000000, 0.249947270000000 ] mass: 87.620000 - symbol: Sr # 16 coordinates: [ 0.260682320000000, 0.458025850000000, 0.250052730000000 ] mass: 87.620000 - symbol: Lu # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 174.966800 - symbol: Lu # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 174.966800 - symbol: Bi # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 - symbol: Bi # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 208.980400 reciprocal_lattice: # without 2pi - [ 0.171371385065953, 0.000000000000000, 0.120743026661062 ] # a* - [ -0.000000000000000, 0.168473383940503, 0.000000000000000 ] # b* - [ -0.000031639447419, 0.000000000000000, 0.120502718134515 ] # c*unit_cell: lattice: - [ 5.834200620000000, 0.000000000000000, 0.001531840000000 ] # a - [ 0.000000000000000, 5.935655690000000, 0.000000000000000 ] # b - [ -5.845835280000000, 0.000000000000000, 8.297033100000000 ] # c points: - symbol: O # 1 coordinates: [ 0.335644750000000, 0.293561960000000, 0.546375310000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.664355250000000, 0.793561960000000, 0.953624690000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.664355250000000, 0.706438040000000, 0.453624690000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.335644750000000, 0.206438040000000, 0.046375310000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.251259320000000, 0.788676510000000, 0.547335190000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.748740680000000, 0.288676510000000, 0.952664810000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.748740680000000, 0.211323490000000, 0.452664810000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.251259320000000, 0.711323490000000, 0.047335190000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.841100550000000, 0.971365620000000, 0.753048350000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.158899450000000, 0.471365620000000, 0.746951650000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.158899450000000, 0.028634380000000, 0.246951650000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.841100550000000, 0.528634380000000, 0.253048350000000 ] mass: 15.999400 reduced_to: 12 - symbol: Sr # 13 coordinates: [ 0.739317680000000, 0.541974150000000, 0.749947270000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.260682320000000, 0.041974150000000, 0.750052730000000 ] mass: 87.620000 reduced_to: 14 - symbol: Sr # 15 coordinates: [ 0.739317680000000, 0.958025850000000, 0.249947270000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 16 coordinates: [ 0.260682320000000, 0.458025850000000, 0.250052730000000 ] mass: 87.620000 reduced_to: 16 - symbol: Lu # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 17 - symbol: Lu # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 18 - symbol: Bi # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 20supercell: lattice: - [ 11.668401240000000, 0.000000000000000, 0.003063680000000 ] # a - [ 0.000000000000000, 11.871311380000000, 0.000000000000000 ] # b - 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symbol: O # 9 coordinates: [ 0.332177625000000, 0.353219020000000, 0.453624690000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.832177625000000, 0.353219020000000, 0.453624690000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.332177625000000, 0.853219020000000, 0.453624690000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.832177625000000, 0.853219020000000, 0.453624690000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.167822375000000, 0.103219020000000, 0.046375310000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.667822375000000, 0.103219020000000, 0.046375310000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.167822375000000, 0.603219020000000, 0.046375310000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.667822375000000, 0.603219020000000, 0.046375310000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.125629660000000, 0.394338255000000, 0.547335190000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.625629660000000, 0.394338255000000, 0.547335190000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.125629660000000, 0.894338255000000, 0.547335190000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.625629660000000, 0.894338255000000, 0.547335190000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.374370340000000, 0.144338255000000, 0.952664810000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.874370340000000, 0.144338255000000, 0.952664810000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.374370340000000, 0.644338255000000, 0.952664810000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.874370340000000, 0.644338255000000, 0.952664810000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.374370340000000, 0.105661745000000, 0.452664810000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.874370340000000, 0.105661745000000, 0.452664810000000 ] mass: 15.999400 reduced_to: 25 - 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symbol: O # 36 coordinates: [ 0.920550275000000, 0.985682810000000, 0.753048350000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.079449725000000, 0.235682810000000, 0.746951650000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.579449725000000, 0.235682810000000, 0.746951650000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.079449725000000, 0.735682810000000, 0.746951650000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.579449725000000, 0.735682810000000, 0.746951650000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.079449725000000, 0.014317190000000, 0.246951650000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.579449725000000, 0.014317190000000, 0.246951650000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.079449725000000, 0.514317190000000, 0.246951650000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.579449725000000, 0.514317190000000, 0.246951650000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.420550275000000, 0.264317190000000, 0.253048350000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.920550275000000, 0.264317190000000, 0.253048350000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.420550275000000, 0.764317190000000, 0.253048350000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.920550275000000, 0.764317190000000, 0.253048350000000 ] mass: 15.999400 reduced_to: 45 - symbol: Sr # 49 coordinates: [ 0.369658840000000, 0.270987075000000, 0.749947270000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 50 coordinates: [ 0.869658840000000, 0.270987075000000, 0.749947270000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 51 coordinates: [ 0.369658840000000, 0.770987075000000, 0.749947270000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 52 coordinates: [ 0.869658840000000, 0.770987075000000, 0.749947270000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 53 coordinates: [ 0.130341160000000, 0.020987075000000, 0.750052730000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 54 coordinates: [ 0.630341160000000, 0.020987075000000, 0.750052730000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 55 coordinates: [ 0.130341160000000, 0.520987075000000, 0.750052730000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 56 coordinates: [ 0.630341160000000, 0.520987075000000, 0.750052730000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 57 coordinates: [ 0.369658840000000, 0.479012925000000, 0.249947270000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 58 coordinates: [ 0.869658840000000, 0.479012925000000, 0.249947270000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 59 coordinates: [ 0.369658840000000, 0.979012925000000, 0.249947270000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 60 coordinates: [ 0.869658840000000, 0.979012925000000, 0.249947270000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 61 coordinates: [ 0.130341160000000, 0.229012925000000, 0.250052730000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 62 coordinates: [ 0.630341160000000, 0.229012925000000, 0.250052730000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 63 coordinates: [ 0.130341160000000, 0.729012925000000, 0.250052730000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 64 coordinates: [ 0.630341160000000, 0.729012925000000, 0.250052730000000 ] mass: 87.620000 reduced_to: 61 - symbol: Lu # 65 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 65 - symbol: Lu # 66 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 65 - symbol: Lu # 67 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 65 - symbol: Lu # 68 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 65 - symbol: Lu # 69 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 69 - symbol: Lu # 70 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 69 - symbol: Lu # 71 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 69 - symbol: Lu # 72 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 69 - symbol: Bi # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 77 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 77 - symbol: Bi # 78 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 77 - symbol: Bi # 79 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 77 - symbol: Bi # 80 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 77born_effective_charge:- # 1 (O) - [ -2.547535470000000, 0.746804130000000, 0.021246540000000 ] - [ 0.727582370000000, -2.653281300000000, -0.079662200000000 ] - [ -0.016146420000000, -0.051364030000000, -1.837438290000000 ]- # 2 (O) - [ -2.547535470000000, -0.746804130000000, 0.021246540000000 ] - [ -0.727582370000000, -2.653281300000000, 0.079662200000000 ] - [ -0.016146420000000, 0.051364030000000, -1.837438290000000 ]- # 3 (O) - [ -2.547535470000000, 0.746804130000000, 0.021246540000000 ] - [ 0.727582370000000, -2.653281300000000, -0.079662200000000 ] - [ -0.016146420000000, -0.051364030000000, -1.837438290000000 ]- # 4 (O) - [ -2.547535470000000, -0.746804130000000, 0.021246540000000 ] - [ -0.727582370000000, -2.653281300000000, 0.079662200000000 ] - [ -0.016146420000000, 0.051364030000000, -1.837438290000000 ]- # 5 (O) - [ -2.516954790000000, -0.700779180000000, -0.023788710000000 ] - [ -0.768299050000000, -2.661979850000000, -0.073643410000000 ] - [ -0.033378930000000, -0.111930210000000, -1.812816030000000 ]- # 6 (O) - [ -2.516954790000000, 0.700779180000000, -0.023788710000000 ] - [ 0.768299050000000, -2.661979850000000, 0.073643410000000 ] - [ -0.033378930000000, 0.111930210000000, -1.812816030000000 ]- # 7 (O) - [ -2.516954790000000, -0.700779180000000, -0.023788710000000 ] - [ -0.768299050000000, -2.661979850000000, -0.073643410000000 ] - [ -0.033378930000000, -0.111930210000000, -1.812816030000000 ]- # 8 (O) - [ -2.516954790000000, 0.700779180000000, -0.023788710000000 ] - [ 0.768299050000000, -2.661979850000000, 0.073643410000000 ] - [ -0.033378930000000, 0.111930210000000, -1.812816030000000 ]- # 9 (O) - [ -1.965225300000000, -0.052116340000000, 0.045907400000000 ] - [ -0.154217160000000, -1.756209190000000, -0.018717100000000 ] - [ -0.012316110000000, 0.022119710000000, -3.291492080000000 ]- # 10 (O) - [ -1.965225300000000, 0.052116340000000, 0.045907400000000 ] - [ 0.154217160000000, -1.756209190000000, 0.018717100000000 ] - [ -0.012316110000000, -0.022119710000000, -3.291492080000000 ]- # 11 (O) - [ -1.965225300000000, -0.052116340000000, 0.045907400000000 ] - [ -0.154217160000000, -1.756209190000000, -0.018717100000000 ] - [ -0.012316110000000, 0.022119710000000, -3.291492080000000 ]- # 12 (O) - [ -1.965225300000000, 0.052116340000000, 0.045907400000000 ] - [ 0.154217160000000, -1.756209190000000, 0.018717100000000 ] - [ -0.012316110000000, -0.022119710000000, -3.291492080000000 ]- # 13 (Sr) - [ 2.530950850000000, 0.122496090000000, 0.073607210000000 ] - [ 0.196774240000000, 2.481656340000000, -0.013881890000000 ] - [ -0.051321390000000, 0.069056470000000, 2.412198730000000 ]- # 14 (Sr) - [ 2.530950850000000, -0.122496090000000, 0.073607210000000 ] - [ -0.196774240000000, 2.481656340000000, 0.013881890000000 ] - [ -0.051321390000000, -0.069056470000000, 2.412198730000000 ]- # 15 (Sr) - [ 2.530950850000000, -0.122496090000000, 0.073607210000000 ] - [ -0.196774240000000, 2.481656340000000, 0.013881890000000 ] - [ -0.051321390000000, -0.069056470000000, 2.412198730000000 ]- # 16 (Sr) - [ 2.530950850000000, 0.122496090000000, 0.073607210000000 ] - [ 0.196774240000000, 2.481656340000000, -0.013881890000000 ] - [ -0.051321390000000, 0.069056470000000, 2.412198730000000 ]- # 17 (Lu) - [ 4.271128830000000, 0.400502320000000, -0.672332370000000 ] - [ -0.366975830000000, 4.369112630000000, 0.064175580000000 ] - [ 0.542401220000000, 0.249624380000000, 4.284563520000000 ]- # 18 (Lu) - [ 4.271128830000000, -0.400502320000000, -0.672332370000000 ] - [ 0.366975830000000, 4.369112630000000, -0.064175580000000 ] - [ 0.542401220000000, -0.249624380000000, 4.284563520000000 ]- # 19 (Bi) - [ 4.726400580000000, -0.236614250000000, 0.438387490000000 ] - [ 0.218951230000000, 4.810515390000000, 0.080318240000000 ] - [ -0.316075510000000, 0.113545300000000, 4.774531860000000 ]- # 20 (Bi) - [ 4.726400580000000, 0.236614250000000, 0.438387490000000 ] - [ -0.218951230000000, 4.810515390000000, -0.080318240000000 ] - [ -0.316075510000000, -0.113545300000000, 4.774531860000000 ]dielectric_constant: - 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