# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/47062e97-0d77-4724-b214-079ca5914c59/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 LaRhO3 / Pnma (62) / materials id 5163](https://mdr.nims.go.jp/datasets/a4c90a5c-8db3-4214-a87f-ccdcb4c1b2fa) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.770067910000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.832107430000000, 0.000000000000000 ] # b - 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symbol: O # 10 coordinates: [ 0.475577260000000, 0.750000000000000, 0.900398530000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.524422740000000, 0.250000000000000, 0.099601470000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.975577260000000, 0.750000000000000, 0.599601470000000 ] mass: 15.999400 - symbol: Rh # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 102.905500 - symbol: Rh # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 102.905500 - symbol: Rh # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 102.905500 - symbol: Rh # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 102.905500 - symbol: La # 17 coordinates: [ 0.569118810000000, 0.750000000000000, 0.480113480000000 ] mass: 138.905470 - symbol: La # 18 coordinates: [ 0.930881190000000, 0.250000000000000, 0.980113480000000 ] mass: 138.905470 - symbol: La # 19 coordinates: [ 0.069118810000000, 0.750000000000000, 0.019886520000000 ] mass: 138.905470 - symbol: La # 20 coordinates: [ 0.430881190000000, 0.250000000000000, 0.519886520000000 ] mass: 138.905470 reciprocal_lattice: # without 2pi - [ 0.173308185553054, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.127679556101288, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.184442170489714 ] # c*unit_cell: lattice: - [ 5.770067910000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.832107430000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.421753590000000 ] # c points: - symbol: O # 1 coordinates: [ 0.198859200000000, 0.450091550000000, 0.809700380000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.301140800000000, 0.549908450000000, 0.309700380000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.698859200000000, 0.049908450000000, 0.690299620000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.801140800000000, 0.950091550000000, 0.190299620000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.801140800000000, 0.549908450000000, 0.190299620000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.698859200000000, 0.450091550000000, 0.690299620000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.301140800000000, 0.950091550000000, 0.309700380000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.198859200000000, 0.049908450000000, 0.809700380000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.024422740000000, 0.250000000000000, 0.400398530000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.475577260000000, 0.750000000000000, 0.900398530000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.524422740000000, 0.250000000000000, 0.099601470000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.975577260000000, 0.750000000000000, 0.599601470000000 ] mass: 15.999400 reduced_to: 12 - symbol: Rh # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 102.905500 reduced_to: 13 - symbol: Rh # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 102.905500 reduced_to: 14 - symbol: Rh # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 102.905500 reduced_to: 15 - symbol: Rh # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 102.905500 reduced_to: 16 - symbol: La # 17 coordinates: [ 0.569118810000000, 0.750000000000000, 0.480113480000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 18 coordinates: [ 0.930881190000000, 0.250000000000000, 0.980113480000000 ] mass: 138.905470 reduced_to: 18 - symbol: La # 19 coordinates: [ 0.069118810000000, 0.750000000000000, 0.019886520000000 ] mass: 138.905470 reduced_to: 19 - symbol: La # 20 coordinates: [ 0.430881190000000, 0.250000000000000, 0.519886520000000 ] mass: 138.905470 reduced_to: 20supercell: lattice: - [ 11.540135820000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.832107430000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.843507180000000 ] # c points: - symbol: O # 1 coordinates: [ 0.099429600000000, 0.450091550000000, 0.404850190000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.599429600000000, 0.450091550000000, 0.404850190000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.099429600000000, 0.450091550000000, 0.904850190000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.599429600000000, 0.450091550000000, 0.904850190000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.150570400000000, 0.549908450000000, 0.154850190000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.650570400000000, 0.549908450000000, 0.154850190000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.150570400000000, 0.549908450000000, 0.654850190000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.650570400000000, 0.549908450000000, 0.654850190000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.349429600000000, 0.049908450000000, 0.345149810000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.849429600000000, 0.049908450000000, 0.345149810000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.349429600000000, 0.049908450000000, 0.845149810000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.849429600000000, 0.049908450000000, 0.845149810000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.400570400000000, 0.950091550000000, 0.095149810000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.900570400000000, 0.950091550000000, 0.095149810000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.400570400000000, 0.950091550000000, 0.595149810000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.900570400000000, 0.950091550000000, 0.595149810000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.400570400000000, 0.549908450000000, 0.095149810000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.900570400000000, 0.549908450000000, 0.095149810000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.400570400000000, 0.549908450000000, 0.595149810000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.900570400000000, 0.549908450000000, 0.595149810000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.349429600000000, 0.450091550000000, 0.345149810000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.849429600000000, 0.450091550000000, 0.345149810000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.349429600000000, 0.450091550000000, 0.845149810000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.849429600000000, 0.450091550000000, 0.845149810000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.150570400000000, 0.950091550000000, 0.154850190000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.650570400000000, 0.950091550000000, 0.154850190000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.150570400000000, 0.950091550000000, 0.654850190000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.650570400000000, 0.950091550000000, 0.654850190000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.099429600000000, 0.049908450000000, 0.404850190000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.599429600000000, 0.049908450000000, 0.404850190000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.099429600000000, 0.049908450000000, 0.904850190000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.599429600000000, 0.049908450000000, 0.904850190000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.012211370000000, 0.250000000000000, 0.200199265000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.512211370000000, 0.250000000000000, 0.200199265000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.012211370000000, 0.250000000000000, 0.700199265000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.512211370000000, 0.250000000000000, 0.700199265000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.237788630000000, 0.750000000000000, 0.450199265000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.737788630000000, 0.750000000000000, 0.450199265000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.237788630000000, 0.750000000000000, 0.950199265000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.737788630000000, 0.750000000000000, 0.950199265000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.262211370000000, 0.250000000000000, 0.049800735000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.762211370000000, 0.250000000000000, 0.049800735000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.262211370000000, 0.250000000000000, 0.549800735000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.762211370000000, 0.250000000000000, 0.549800735000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.487788630000000, 0.750000000000000, 0.299800735000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.987788630000000, 0.750000000000000, 0.299800735000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.487788630000000, 0.750000000000000, 0.799800735000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.987788630000000, 0.750000000000000, 0.799800735000000 ] mass: 15.999400 reduced_to: 45 - symbol: Rh # 49 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 102.905500 reduced_to: 49 - symbol: Rh # 50 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 102.905500 reduced_to: 49 - symbol: Rh # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 102.905500 reduced_to: 49 - symbol: Rh # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 102.905500 reduced_to: 49 - symbol: Rh # 53 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 102.905500 reduced_to: 53 - symbol: Rh # 54 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 102.905500 reduced_to: 53 - symbol: Rh # 55 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 102.905500 reduced_to: 53 - symbol: Rh # 56 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 102.905500 reduced_to: 53 - symbol: Rh # 57 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 102.905500 reduced_to: 57 - symbol: Rh # 58 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 102.905500 reduced_to: 57 - symbol: Rh # 59 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 102.905500 reduced_to: 57 - symbol: Rh # 60 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 102.905500 reduced_to: 57 - symbol: Rh # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 102.905500 reduced_to: 61 - symbol: Rh # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 102.905500 reduced_to: 61 - symbol: Rh # 63 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 102.905500 reduced_to: 61 - symbol: Rh # 64 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 102.905500 reduced_to: 61 - symbol: La # 65 coordinates: [ 0.284559405000000, 0.750000000000000, 0.240056740000000 ] mass: 138.905470 reduced_to: 65 - symbol: La # 66 coordinates: [ 0.784559405000000, 0.750000000000000, 0.240056740000000 ] mass: 138.905470 reduced_to: 65 - symbol: La # 67 coordinates: [ 0.284559405000000, 0.750000000000000, 0.740056740000000 ] mass: 138.905470 reduced_to: 65 - symbol: La # 68 coordinates: [ 0.784559405000000, 0.750000000000000, 0.740056740000000 ] mass: 138.905470 reduced_to: 65 - symbol: La # 69 coordinates: [ 0.465440595000000, 0.250000000000000, 0.490056740000000 ] mass: 138.905470 reduced_to: 69 - symbol: La # 70 coordinates: [ 0.965440595000000, 0.250000000000000, 0.490056740000000 ] mass: 138.905470 reduced_to: 69 - symbol: La # 71 coordinates: [ 0.465440595000000, 0.250000000000000, 0.990056740000000 ] mass: 138.905470 reduced_to: 69 - symbol: La # 72 coordinates: [ 0.965440595000000, 0.250000000000000, 0.990056740000000 ] mass: 138.905470 reduced_to: 69 - symbol: La # 73 coordinates: [ 0.034559405000000, 0.750000000000000, 0.009943260000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 74 coordinates: [ 0.534559405000000, 0.750000000000000, 0.009943260000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 75 coordinates: [ 0.034559405000000, 0.750000000000000, 0.509943260000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 76 coordinates: [ 0.534559405000000, 0.750000000000000, 0.509943260000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 77 coordinates: [ 0.215440595000000, 0.250000000000000, 0.259943260000000 ] mass: 138.905470 reduced_to: 77 - symbol: La # 78 coordinates: [ 0.715440595000000, 0.250000000000000, 0.259943260000000 ] mass: 138.905470 reduced_to: 77 - symbol: La # 79 coordinates: [ 0.215440595000000, 0.250000000000000, 0.759943260000000 ] mass: 138.905470 reduced_to: 77 - symbol: La # 80 coordinates: [ 0.715440595000000, 0.250000000000000, 0.759943260000000 ] mass: 138.905470 reduced_to: 77born_effective_charge:- # 1 (O) - [ -2.348667530000000, 0.019944530000000, -0.749109310000000 ] - [ 0.068202490000000, -1.490800660000000, -0.252509760000000 ] - [ -0.870588070000000, -0.326823110000000, -2.023784890000000 ]- # 2 (O) - [ -2.348667530000000, 0.019944530000000, 0.749109310000000 ] - [ 0.068202490000000, -1.490800660000000, 0.252509760000000 ] - [ 0.870588070000000, 0.326823110000000, -2.023784890000000 ]- # 3 (O) - [ -2.348667530000000, -0.019944530000000, 0.749109310000000 ] - [ -0.068202490000000, -1.490800660000000, -0.252509760000000 ] - [ 0.870588070000000, -0.326823110000000, -2.023784890000000 ]- # 4 (O) - [ -2.348667530000000, -0.019944530000000, -0.749109310000000 ] - [ -0.068202490000000, -1.490800660000000, 0.252509760000000 ] - [ -0.870588070000000, 0.326823110000000, -2.023784890000000 ]- # 5 (O) - [ -2.348667530000000, 0.019944530000000, -0.749109310000000 ] - [ 0.068202490000000, -1.490800660000000, -0.252509760000000 ] - [ -0.870588070000000, -0.326823110000000, -2.023784890000000 ]- # 6 (O) - [ -2.348667530000000, 0.019944530000000, 0.749109310000000 ] - [ 0.068202490000000, -1.490800660000000, 0.252509760000000 ] - [ 0.870588070000000, 0.326823110000000, -2.023784890000000 ]- # 7 (O) - [ -2.348667530000000, -0.019944530000000, 0.749109310000000 ] - [ -0.068202490000000, -1.490800660000000, -0.252509760000000 ] - [ 0.870588070000000, -0.326823110000000, -2.023784890000000 ]- # 8 (O) - [ -2.348667530000000, -0.019944530000000, -0.749109310000000 ] - [ -0.068202490000000, -1.490800660000000, 0.252509760000000 ] - [ -0.870588070000000, 0.326823110000000, -2.023784890000000 ]- # 9 (O) - [ -1.329779170000000, 0.000000000000000, -0.488109970000000 ] - [ 0.000000000000000, -3.154891720000000, 0.000000000000000 ] - [ -0.698684950000000, 0.000000000000000, -1.414741010000000 ]- # 10 (O) - [ -1.329779170000000, 0.000000000000000, 0.488109970000000 ] - [ 0.000000000000000, -3.154891720000000, 0.000000000000000 ] - [ 0.698684950000000, 0.000000000000000, -1.414741010000000 ]- # 11 (O) - [ -1.329779170000000, 0.000000000000000, 0.488109970000000 ] - [ 0.000000000000000, -3.154891720000000, 0.000000000000000 ] - [ 0.698684950000000, 0.000000000000000, -1.414741010000000 ]- # 12 (O) - [ -1.329779170000000, 0.000000000000000, -0.488109970000000 ] - [ 0.000000000000000, -3.154891720000000, 0.000000000000000 ] - [ -0.698684950000000, 0.000000000000000, -1.414741010000000 ]- # 13 (Rh) - [ 1.516705450000000, -0.230465710000000, 0.998606310000000 ] - [ -0.667197410000000, 1.642400240000000, 0.930062260000000 ] - [ -0.490560770000000, -1.133073840000000, 0.793532230000000 ]- # 14 (Rh) - [ 1.516705450000000, -0.230465710000000, -0.998606310000000 ] - [ -0.667197410000000, 1.642400240000000, -0.930062260000000 ] - [ 0.490560770000000, 1.133073840000000, 0.793532230000000 ]- # 15 (Rh) - [ 1.516705450000000, 0.230465710000000, -0.998606310000000 ] - [ 0.667197410000000, 1.642400240000000, 0.930062260000000 ] - [ 0.490560770000000, -1.133073840000000, 0.793532230000000 ]- # 16 (Rh) - [ 1.516705450000000, 0.230465710000000, 0.998606310000000 ] - [ 0.667197410000000, 1.642400240000000, -0.930062260000000 ] - [ -0.490560770000000, 1.133073840000000, 0.793532230000000 ]- # 17 (La) - [ 4.510408780000000, 0.000000000000000, 0.016304500000000 ] - [ 0.000000000000000, 4.494092790000000, 0.000000000000000 ] - [ 0.355099850000000, 0.000000000000000, 4.668778570000000 ]- # 18 (La) - [ 4.510408780000000, 0.000000000000000, -0.016304500000000 ] - [ 0.000000000000000, 4.494092790000000, 0.000000000000000 ] - [ -0.355099850000000, 0.000000000000000, 4.668778570000000 ]- # 19 (La) - [ 4.510408780000000, 0.000000000000000, -0.016304500000000 ] - [ 0.000000000000000, 4.494092790000000, 0.000000000000000 ] - [ -0.355099850000000, 0.000000000000000, 4.668778570000000 ]- # 20 (La) - [ 4.510408780000000, 0.000000000000000, 0.016304500000000 ] - [ 0.000000000000000, 4.494092790000000, 0.000000000000000 ] - [ 0.355099850000000, 0.000000000000000, 4.668778570000000 ]dielectric_constant: - 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