# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d58824e4-4a0e-4128-a7a6-6a67eda83db1/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 Sr2InSbO6 / P2_1/c (14) / materials id 22355](https://mdr.nims.go.jp/datasets/10e2feda-b7f2-4980-894c-38517f2dc7f1) ## 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: - [ 5.726971970000000, 0.000000000000000, 0.000564300000000 ] # a - [ 0.000000000000000, 5.769827530000000, 0.000000000000000 ] # b - [ -5.741673820000000, 0.000000000000000, 8.107000070000000 ] # c points: - symbol: O # 1 coordinates: [ 0.836416420000000, 0.479596130000000, 0.759963500000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.163583580000000, 0.979596130000000, 0.740036500000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.163583580000000, 0.520403870000000, 0.240036500000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.836416420000000, 0.020403870000000, 0.259963500000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.316653500000000, 0.796410760000000, 0.539172260000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.683346500000000, 0.296410760000000, 0.960827740000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.683346500000000, 0.203589240000000, 0.460827740000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.316653500000000, 0.703589240000000, 0.039172260000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.242985890000000, 0.222442020000000, 0.041832140000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.757014110000000, 0.722442020000000, 0.458167860000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.757014110000000, 0.777557980000000, 0.958167860000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.242985890000000, 0.277557980000000, 0.541832140000000 ] mass: 15.999400 - symbol: Sr # 13 coordinates: [ 0.741879750000000, 0.035560710000000, 0.749852020000000 ] mass: 87.620000 - symbol: Sr # 14 coordinates: [ 0.258120250000000, 0.535560710000000, 0.750147980000000 ] mass: 87.620000 - symbol: Sr # 15 coordinates: [ 0.258120250000000, 0.964439290000000, 0.250147980000000 ] mass: 87.620000 - symbol: Sr # 16 coordinates: [ 0.741879750000000, 0.464439290000000, 0.249852020000000 ] mass: 87.620000 - symbol: In # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 114.818000 - symbol: In # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 - symbol: Sb # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 - symbol: Sb # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ 0.174600159544480, 0.000000000000000, 0.123658215908263 ] # a* - [ -0.000000000000000, 0.173315405841949, 0.000000000000000 ] # b* - [ -0.000012153308151, 0.000000000000000, 0.123341582710602 ] # c*unit_cell: lattice: - [ 5.726971970000000, 0.000000000000000, 0.000564300000000 ] # a - [ 0.000000000000000, 5.769827530000000, 0.000000000000000 ] # b - [ -5.741673820000000, 0.000000000000000, 8.107000070000000 ] # c points: - symbol: O # 1 coordinates: [ 0.836416420000000, 0.479596130000000, 0.759963500000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.163583580000000, 0.979596130000000, 0.740036500000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.163583580000000, 0.520403870000000, 0.240036500000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.836416420000000, 0.020403870000000, 0.259963500000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.316653500000000, 0.796410760000000, 0.539172260000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.683346500000000, 0.296410760000000, 0.960827740000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.683346500000000, 0.203589240000000, 0.460827740000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.316653500000000, 0.703589240000000, 0.039172260000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.242985890000000, 0.222442020000000, 0.041832140000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.757014110000000, 0.722442020000000, 0.458167860000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.757014110000000, 0.777557980000000, 0.958167860000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.242985890000000, 0.277557980000000, 0.541832140000000 ] mass: 15.999400 reduced_to: 12 - symbol: Sr # 13 coordinates: [ 0.741879750000000, 0.035560710000000, 0.749852020000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.258120250000000, 0.535560710000000, 0.750147980000000 ] mass: 87.620000 reduced_to: 14 - symbol: Sr # 15 coordinates: [ 0.258120250000000, 0.964439290000000, 0.250147980000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 16 coordinates: [ 0.741879750000000, 0.464439290000000, 0.249852020000000 ] mass: 87.620000 reduced_to: 16 - symbol: In # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 18 - symbol: Sb # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 19 - symbol: Sb # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 20supercell: lattice: - [ 11.453943940000000, 0.000000000000000, 0.001128600000000 ] # a - [ 0.000000000000000, 11.539655059999999, 0.000000000000000 ] # b - 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symbol: O # 9 coordinates: [ 0.081791790000000, 0.260201935000000, 0.240036500000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.581791790000000, 0.260201935000000, 0.240036500000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.081791790000000, 0.760201935000000, 0.240036500000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.581791790000000, 0.760201935000000, 0.240036500000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.418208210000000, 0.010201935000000, 0.259963500000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.918208210000000, 0.010201935000000, 0.259963500000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.418208210000000, 0.510201935000000, 0.259963500000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.918208210000000, 0.510201935000000, 0.259963500000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.158326750000000, 0.398205380000000, 0.539172260000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.658326750000000, 0.398205380000000, 0.539172260000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.158326750000000, 0.898205380000000, 0.539172260000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.658326750000000, 0.898205380000000, 0.539172260000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.341673250000000, 0.148205380000000, 0.960827740000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.841673250000000, 0.148205380000000, 0.960827740000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.341673250000000, 0.648205380000000, 0.960827740000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.841673250000000, 0.648205380000000, 0.960827740000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.341673250000000, 0.101794620000000, 0.460827740000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.841673250000000, 0.101794620000000, 0.460827740000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.341673250000000, 0.601794620000000, 0.460827740000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.841673250000000, 0.601794620000000, 0.460827740000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.158326750000000, 0.351794620000000, 0.039172260000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.658326750000000, 0.351794620000000, 0.039172260000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.158326750000000, 0.851794620000000, 0.039172260000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.658326750000000, 0.851794620000000, 0.039172260000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.121492945000000, 0.111221010000000, 0.041832140000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.621492945000000, 0.111221010000000, 0.041832140000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.121492945000000, 0.611221010000000, 0.041832140000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.621492945000000, 0.611221010000000, 0.041832140000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.378507055000000, 0.361221010000000, 0.458167860000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.878507055000000, 0.361221010000000, 0.458167860000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.378507055000000, 0.861221010000000, 0.458167860000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.878507055000000, 0.861221010000000, 0.458167860000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.378507055000000, 0.388778990000000, 0.958167860000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.878507055000000, 0.388778990000000, 0.958167860000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.378507055000000, 0.888778990000000, 0.958167860000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.878507055000000, 0.888778990000000, 0.958167860000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.121492945000000, 0.138778990000000, 0.541832140000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.621492945000000, 0.138778990000000, 0.541832140000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.121492945000000, 0.638778990000000, 0.541832140000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.621492945000000, 0.638778990000000, 0.541832140000000 ] mass: 15.999400 reduced_to: 45 - symbol: Sr # 49 coordinates: [ 0.370939875000000, 0.017780355000000, 0.749852020000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 50 coordinates: [ 0.870939875000000, 0.017780355000000, 0.749852020000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 51 coordinates: [ 0.370939875000000, 0.517780355000000, 0.749852020000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 52 coordinates: [ 0.870939875000000, 0.517780355000000, 0.749852020000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 53 coordinates: [ 0.129060125000000, 0.267780355000000, 0.750147980000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 54 coordinates: [ 0.629060125000000, 0.267780355000000, 0.750147980000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 55 coordinates: [ 0.129060125000000, 0.767780355000000, 0.750147980000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 56 coordinates: [ 0.629060125000000, 0.767780355000000, 0.750147980000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 57 coordinates: [ 0.129060125000000, 0.482219645000000, 0.250147980000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 58 coordinates: [ 0.629060125000000, 0.482219645000000, 0.250147980000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 59 coordinates: [ 0.129060125000000, 0.982219645000000, 0.250147980000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 60 coordinates: [ 0.629060125000000, 0.982219645000000, 0.250147980000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 61 coordinates: [ 0.370939875000000, 0.232219645000000, 0.249852020000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 62 coordinates: [ 0.870939875000000, 0.232219645000000, 0.249852020000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 63 coordinates: [ 0.370939875000000, 0.732219645000000, 0.249852020000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 64 coordinates: [ 0.870939875000000, 0.732219645000000, 0.249852020000000 ] mass: 87.620000 reduced_to: 61 - symbol: In # 65 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 65 - symbol: In # 66 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 65 - symbol: In # 67 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 65 - symbol: In # 68 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 65 - symbol: In # 69 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 69 - symbol: In # 70 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 69 - symbol: In # 71 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 69 - symbol: In # 72 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 69 - symbol: Sb # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 77 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 77 - symbol: Sb # 78 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 77 - symbol: Sb # 79 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 77 - symbol: Sb # 80 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 77born_effective_charge:- # 1 (O) - [ -1.910771600000000, -0.044760880000000, 0.083661950000000 ] - [ -0.096098000000000, -1.723166220000000, -0.042166390000000 ] - [ 0.175610950000000, -0.055484100000000, -2.994468080000000 ]- # 2 (O) - [ -1.910771600000000, 0.044760880000000, 0.083661950000000 ] - [ 0.096098000000000, -1.723166220000000, 0.042166390000000 ] - [ 0.175610950000000, 0.055484100000000, -2.994468080000000 ]- # 3 (O) - [ -1.910771600000000, -0.044760880000000, 0.083661950000000 ] - [ -0.096098000000000, -1.723166220000000, -0.042166390000000 ] - [ 0.175610950000000, -0.055484100000000, -2.994468080000000 ]- # 4 (O) - [ -1.910771600000000, 0.044760880000000, 0.083661950000000 ] - [ 0.096098000000000, -1.723166220000000, 0.042166390000000 ] - [ 0.175610950000000, 0.055484100000000, -2.994468080000000 ]- # 5 (O) - [ -2.470360700000000, 0.555472180000000, -0.081726060000000 ] - [ 0.646728240000000, -2.369599440000000, 0.016525240000000 ] - [ -0.040629600000000, -0.009869990000000, -1.798358360000000 ]- # 6 (O) - [ -2.470360700000000, -0.555472180000000, -0.081726060000000 ] - [ -0.646728240000000, -2.369599440000000, -0.016525240000000 ] - [ -0.040629600000000, 0.009869990000000, -1.798358360000000 ]- # 7 (O) - [ -2.470360700000000, 0.555472180000000, -0.081726060000000 ] - [ 0.646728240000000, -2.369599440000000, 0.016525240000000 ] - [ -0.040629600000000, -0.009869990000000, -1.798358360000000 ]- # 8 (O) - [ -2.470360700000000, -0.555472180000000, -0.081726060000000 ] - [ -0.646728240000000, -2.369599440000000, -0.016525240000000 ] - [ -0.040629600000000, 0.009869990000000, -1.798358360000000 ]- # 9 (O) - [ -2.293411060000000, 0.607831980000000, -0.126464820000000 ] - [ 0.586249910000000, -2.547695950000000, 0.160033410000000 ] - [ -0.042686720000000, 0.124628280000000, -1.800171490000000 ]- # 10 (O) - [ -2.293411060000000, -0.607831980000000, -0.126464820000000 ] - [ -0.586249910000000, -2.547695950000000, -0.160033410000000 ] - [ -0.042686720000000, -0.124628280000000, -1.800171490000000 ]- # 11 (O) - [ -2.293411060000000, 0.607831980000000, -0.126464820000000 ] - [ 0.586249910000000, -2.547695950000000, 0.160033410000000 ] - [ -0.042686720000000, 0.124628280000000, -1.800171490000000 ]- # 12 (O) - [ -2.293411060000000, -0.607831980000000, -0.126464820000000 ] - [ -0.586249910000000, -2.547695950000000, -0.160033410000000 ] - [ -0.042686720000000, -0.124628280000000, -1.800171490000000 ]- # 13 (Sr) - [ 2.553043390000000, 0.122637890000000, 0.025076820000000 ] - [ 0.166009370000000, 2.493438890000000, 0.000861750000000 ] - [ -0.012516760000000, 0.023482720000000, 2.458510470000000 ]- # 14 (Sr) - [ 2.553043390000000, -0.122637890000000, 0.025076820000000 ] - [ -0.166009370000000, 2.493438890000000, -0.000861750000000 ] - [ -0.012516760000000, -0.023482720000000, 2.458510470000000 ]- # 15 (Sr) - [ 2.553043390000000, 0.122637890000000, 0.025076820000000 ] - [ 0.166009370000000, 2.493438890000000, 0.000861750000000 ] - [ -0.012516760000000, 0.023482720000000, 2.458510470000000 ]- # 16 (Sr) - [ 2.553043390000000, -0.122637890000000, 0.025076820000000 ] - [ -0.166009370000000, 2.493438890000000, -0.000861750000000 ] - [ -0.012516760000000, -0.023482720000000, 2.458510470000000 ]- # 17 (In) - [ 3.546267140000000, -0.194937080000000, -0.329771810000000 ] - [ 0.180313130000000, 3.569397990000000, -0.024669770000000 ] - [ 0.256560880000000, -0.077747150000000, 3.548896440000000 ]- # 18 (In) - [ 3.546267140000000, 0.194937080000000, -0.329771810000000 ] - [ -0.180313130000000, 3.569397990000000, 0.024669770000000 ] - [ 0.256560880000000, 0.077747150000000, 3.548896440000000 ]- # 19 (Sb) - [ 4.696732790000000, 0.312904560000000, 0.528676040000000 ] - [ -0.296143120000000, 4.724647480000000, -0.025518870000000 ] - [ -0.416116640000000, -0.128322020000000, 4.720078490000000 ]- # 20 (Sb) - [ 4.696732790000000, -0.312904560000000, 0.528676040000000 ] - [ 0.296143120000000, 4.724647480000000, 0.025518870000000 ] - [ -0.416116640000000, 0.128322020000000, 4.720078490000000 ]dielectric_constant: - 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