# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4ee8450d-d0ed-46ec-9dba-b0d1c3c6e8fe/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 Sc2Ti2O7 / C2/m (12) / materials id 753802](https://mdr.nims.go.jp/datasets/7d4690da-a4a6-4bcd-b89a-3b64a3c81ff6) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.173629790000000, -4.438110225000000, 0.000335630000000 ] # a - [ 3.173629790000000, 4.438110225000000, 0.000335630000000 ] # b - [ -0.917304450000000, 0.000000000000000, 5.085869460000000 ] # c points: - symbol: Sc # 1 coordinates: [ 0.312736300000000, 0.687263700000000, 0.000000000000000 ] mass: 44.955912 - symbol: Sc # 2 coordinates: [ 0.687263700000000, 0.312736300000000, 0.000000000000000 ] mass: 44.955912 - symbol: Ti # 3 coordinates: [ 0.255466490000000, 0.255466490000000, 0.394663960000000 ] mass: 47.867000 - symbol: Ti # 4 coordinates: [ 0.744533510000000, 0.744533510000000, 0.605336040000000 ] mass: 47.867000 - symbol: O # 5 coordinates: [ 0.401630850000000, 0.055650450000000, 0.199160890000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.055650450000000, 0.401630850000000, 0.199160890000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.432446310000000, 0.432446310000000, 0.732246670000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.567553690000000, 0.567553690000000, 0.267753330000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.944349550000000, 0.598369150000000, 0.800839110000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.598369150000000, 0.944349550000000, 0.800839110000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.157545301759935, -0.112660563765065, 0.028415398294745 ] # a* - [ 0.157545301759935, 0.112660563765065, 0.028415398294745 ] # b* - [ -0.000020793663717, 0.000000000000000, 0.196619463740570 ] # c*unit_cell: lattice: - [ 6.347259580000000, 0.000000000000000, 0.000671260000000 ] # a - [ 0.000000000000000, 8.876220450000000, 0.000000000000000 ] # b - [ -0.917304450000000, 0.000000000000000, 5.085869460000000 ] # c points: - symbol: Sc # 1 coordinates: [ 0.500000000000000, 0.187263700000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 2 coordinates: [ 0.500000000000000, 0.812736300000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 2 - symbol: Sc # 3 coordinates: [ 0.000000000000000, 0.687263700000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 4 coordinates: [ 0.000000000000000, 0.312736300000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 2 - symbol: Ti # 5 coordinates: [ 0.255466490000000, 0.000000000000000, 0.394663960000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 6 coordinates: [ 0.744533510000000, 0.000000000000000, 0.605336040000000 ] mass: 47.867000 reduced_to: 6 - symbol: Ti # 7 coordinates: [ 0.755466490000000, 0.500000000000000, 0.394663960000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 8 coordinates: [ 0.244533510000000, 0.500000000000000, 0.605336040000000 ] mass: 47.867000 reduced_to: 6 - symbol: O # 9 coordinates: [ 0.228640650000000, 0.827009800000000, 0.199160890000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.228640650000000, 0.172990200000000, 0.199160890000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.432446310000000, 0.000000000000000, 0.732246670000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.567553690000000, 0.000000000000000, 0.267753330000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.771359350000000, 0.827009800000000, 0.800839110000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.771359350000000, 0.172990200000000, 0.800839110000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.728640650000000, 0.327009800000000, 0.199160890000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 17 coordinates: [ 0.728640650000000, 0.672990200000000, 0.199160890000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 18 coordinates: [ 0.932446310000000, 0.500000000000000, 0.732246670000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 20 coordinates: [ 0.067553690000000, 0.500000000000000, 0.267753330000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 21 coordinates: [ 0.271359350000000, 0.327009800000000, 0.800839110000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 22 coordinates: [ 0.271359350000000, 0.672990200000000, 0.800839110000000 ] mass: 15.999400 reduced_to: 15supercell: lattice: - [ 12.694519160000000, 0.000000000000000, 0.001342520000000 ] # a - [ 0.000000000000000, 8.876220450000000, 0.000000000000000 ] # b - [ -1.834608900000000, 0.000000000000000, 10.171738919999999 ] # c points: - symbol: Sc # 1 coordinates: [ 0.250000000000000, 0.187263700000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 2 coordinates: [ 0.750000000000000, 0.187263700000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 3 coordinates: [ 0.250000000000000, 0.187263700000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 4 coordinates: [ 0.750000000000000, 0.187263700000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 5 coordinates: [ 0.250000000000000, 0.812736300000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 6 coordinates: [ 0.750000000000000, 0.812736300000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 7 coordinates: [ 0.250000000000000, 0.812736300000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 8 coordinates: [ 0.750000000000000, 0.812736300000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 9 coordinates: [ 0.000000000000000, 0.687263700000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 10 coordinates: [ 0.500000000000000, 0.687263700000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 11 coordinates: [ 0.000000000000000, 0.687263700000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 12 coordinates: [ 0.500000000000000, 0.687263700000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 13 coordinates: [ 0.000000000000000, 0.312736300000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 14 coordinates: [ 0.500000000000000, 0.312736300000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 15 coordinates: [ 0.000000000000000, 0.312736300000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 16 coordinates: [ 0.500000000000000, 0.312736300000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 5 - symbol: Ti # 17 coordinates: [ 0.127733245000000, 0.000000000000000, 0.197331980000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 18 coordinates: [ 0.627733245000000, 0.000000000000000, 0.197331980000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 19 coordinates: [ 0.127733245000000, 0.000000000000000, 0.697331980000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 20 coordinates: [ 0.627733245000000, 0.000000000000000, 0.697331980000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 21 coordinates: [ 0.372266755000000, 0.000000000000000, 0.302668020000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 22 coordinates: [ 0.872266755000000, 0.000000000000000, 0.302668020000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 23 coordinates: [ 0.372266755000000, 0.000000000000000, 0.802668020000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 24 coordinates: [ 0.872266755000000, 0.000000000000000, 0.802668020000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 25 coordinates: [ 0.377733245000000, 0.500000000000000, 0.197331980000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 26 coordinates: [ 0.877733245000000, 0.500000000000000, 0.197331980000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 27 coordinates: [ 0.377733245000000, 0.500000000000000, 0.697331980000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 28 coordinates: [ 0.877733245000000, 0.500000000000000, 0.697331980000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 29 coordinates: [ 0.122266755000000, 0.500000000000000, 0.302668020000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 30 coordinates: [ 0.622266755000000, 0.500000000000000, 0.302668020000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 31 coordinates: [ 0.122266755000000, 0.500000000000000, 0.802668020000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 32 coordinates: [ 0.622266755000000, 0.500000000000000, 0.802668020000000 ] mass: 47.867000 reduced_to: 21 - symbol: O # 33 coordinates: [ 0.114320325000000, 0.827009800000000, 0.099580445000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.614320325000000, 0.827009800000000, 0.099580445000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.114320325000000, 0.827009800000000, 0.599580445000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.614320325000000, 0.827009800000000, 0.599580445000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.114320325000000, 0.172990200000000, 0.099580445000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.614320325000000, 0.172990200000000, 0.099580445000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.114320325000000, 0.172990200000000, 0.599580445000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.614320325000000, 0.172990200000000, 0.599580445000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.216223155000000, 0.000000000000000, 0.366123335000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.716223155000000, 0.000000000000000, 0.366123335000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.216223155000000, 0.000000000000000, 0.866123335000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.716223155000000, 0.000000000000000, 0.866123335000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.283776845000000, 0.000000000000000, 0.133876665000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.783776845000000, 0.000000000000000, 0.133876665000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.283776845000000, 0.000000000000000, 0.633876665000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.783776845000000, 0.000000000000000, 0.633876665000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.385679675000000, 0.827009800000000, 0.400419555000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.885679675000000, 0.827009800000000, 0.400419555000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.385679675000000, 0.827009800000000, 0.900419555000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.885679675000000, 0.827009800000000, 0.900419555000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.385679675000000, 0.172990200000000, 0.400419555000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.885679675000000, 0.172990200000000, 0.400419555000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.385679675000000, 0.172990200000000, 0.900419555000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.885679675000000, 0.172990200000000, 0.900419555000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.364320325000000, 0.327009800000000, 0.099580445000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 62 coordinates: [ 0.864320325000000, 0.327009800000000, 0.099580445000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 63 coordinates: [ 0.364320325000000, 0.327009800000000, 0.599580445000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 64 coordinates: [ 0.864320325000000, 0.327009800000000, 0.599580445000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 65 coordinates: [ 0.364320325000000, 0.672990200000000, 0.099580445000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 66 coordinates: [ 0.864320325000000, 0.672990200000000, 0.099580445000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 67 coordinates: [ 0.364320325000000, 0.672990200000000, 0.599580445000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 68 coordinates: [ 0.864320325000000, 0.672990200000000, 0.599580445000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 69 coordinates: [ 0.466223155000000, 0.500000000000000, 0.366123335000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 70 coordinates: [ 0.966223155000000, 0.500000000000000, 0.366123335000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 71 coordinates: [ 0.466223155000000, 0.500000000000000, 0.866123335000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 72 coordinates: [ 0.966223155000000, 0.500000000000000, 0.866123335000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 73 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 74 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 75 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 76 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 77 coordinates: [ 0.033776845000000, 0.500000000000000, 0.133876665000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 78 coordinates: [ 0.533776845000000, 0.500000000000000, 0.133876665000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 79 coordinates: [ 0.033776845000000, 0.500000000000000, 0.633876665000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 80 coordinates: [ 0.533776845000000, 0.500000000000000, 0.633876665000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 81 coordinates: [ 0.135679675000000, 0.327009800000000, 0.400419555000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 82 coordinates: [ 0.635679675000000, 0.327009800000000, 0.400419555000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 83 coordinates: [ 0.135679675000000, 0.327009800000000, 0.900419555000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 84 coordinates: [ 0.635679675000000, 0.327009800000000, 0.900419555000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 85 coordinates: [ 0.135679675000000, 0.672990200000000, 0.400419555000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 86 coordinates: [ 0.635679675000000, 0.672990200000000, 0.400419555000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 87 coordinates: [ 0.135679675000000, 0.672990200000000, 0.900419555000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 88 coordinates: [ 0.635679675000000, 0.672990200000000, 0.900419555000000 ] mass: 15.999400 reduced_to: 57born_effective_charge:- # 1 (Sc) - [ 4.090305230000000, 0.000000000000000, 0.064325160000000 ] - [ 0.000000000000000, 4.180341070000000, -0.000000000000000 ] - [ 0.123059320000000, -0.000000000000000, 3.975536990000000 ]- # 2 (Sc) - [ 4.090305230000000, 0.000000000000000, 0.064325160000000 ] - [ 0.000000000000000, 4.180341070000000, -0.000000000000000 ] - [ 0.123059320000000, -0.000000000000000, 3.975536990000000 ]- # 3 (Ti) - [ 5.830825680000000, -0.000000000000000, -0.482632830000000 ] - [ -0.000000000000000, 4.244139000000000, 0.000000000000000 ] - [ -0.517483580000000, 0.000000000000000, 4.528165300000000 ]- # 4 (Ti) - [ 5.830825680000000, -0.000000000000000, -0.482632830000000 ] - [ -0.000000000000000, 4.244139000000000, 0.000000000000000 ] - [ -0.517483580000000, 0.000000000000000, 4.528165300000000 ]- # 5 (O) - [ -2.212465180000000, -0.205362880000000, 0.246603200000000 ] - [ -0.426384630000000, -3.026949140000000, -1.600784610000000 ] - [ 0.009550760000000, -1.605090490000000, -2.171870850000000 ]- # 6 (O) - [ -2.212465180000000, 0.205362880000000, 0.246603200000000 ] - [ 0.426384630000000, -3.026949140000000, 1.600784610000000 ] - [ 0.009550760000000, 1.605090490000000, -2.171870850000000 ]- # 7 (O) - [ -2.428225960000000, 0.000000000000000, -0.893392150000000 ] - [ 0.000000000000000, -1.950765840000000, 0.000000000000000 ] - [ -0.602130950000000, 0.000000000000000, -3.406739130000000 ]- # 8 (O) - [ -6.135949170000000, 0.000000000000000, 1.636986840000000 ] - [ 0.000000000000001, -0.839631920000000, -0.000000000000000 ] - [ 1.954907400000000, -0.000000000000000, -1.506442910000000 ]- # 9 (O) - [ -2.428225960000000, 0.000000000000000, -0.893392150000000 ] - [ 0.000000000000000, -1.950765840000000, 0.000000000000000 ] - [ -0.602130950000000, 0.000000000000000, -3.406739130000000 ]- # 10 (O) - 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