# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d9874724-5f6b-4d06-848c-4579d734516a/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 LaGaO3 / Pnma (62) / materials id 5837](https://mdr.nims.go.jp/datasets/9e074c53-f907-4813-97b6-f04711ec132c) ## 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: - [ 5.500120580000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.770232450000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.501994860000000 ] # c points: - symbol: O # 1 coordinates: [ 0.280294780000000, 0.460031670000000, 0.720473360000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.219705220000000, 0.539968330000000, 0.220473360000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.780294780000000, 0.039968330000000, 0.779526640000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.719705220000000, 0.960031670000000, 0.279526640000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.719705220000000, 0.539968330000000, 0.279526640000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.780294780000000, 0.460031670000000, 0.779526640000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.219705220000000, 0.960031670000000, 0.220473360000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.280294780000000, 0.039968330000000, 0.720473360000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.487766610000000, 0.250000000000000, 0.074035910000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.012233390000000, 0.750000000000000, 0.574035910000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.987766610000000, 0.250000000000000, 0.425964090000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.512233390000000, 0.750000000000000, 0.925964090000000 ] mass: 15.999400 - symbol: Ga # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 - symbol: Ga # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 - symbol: Ga # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 - symbol: Ga # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 - symbol: La # 17 coordinates: [ 0.471403560000000, 0.750000000000000, 0.493109570000000 ] mass: 138.905470 - symbol: La # 18 coordinates: [ 0.028596440000000, 0.250000000000000, 0.993109570000000 ] mass: 138.905470 - symbol: La # 19 coordinates: [ 0.971403560000000, 0.750000000000000, 0.006890430000000 ] mass: 138.905470 - symbol: La # 20 coordinates: [ 0.528596440000000, 0.250000000000000, 0.506890430000000 ] mass: 138.905470 reciprocal_lattice: # without 2pi - [ 0.181814195789868, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.128696278577869, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.181752259943042 ] # c*unit_cell: lattice: - [ 5.500120580000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.770232450000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.501994860000000 ] # c points: - symbol: O # 1 coordinates: [ 0.280294780000000, 0.460031670000000, 0.720473360000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.219705220000000, 0.539968330000000, 0.220473360000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.780294780000000, 0.039968330000000, 0.779526640000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.719705220000000, 0.960031670000000, 0.279526640000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.719705220000000, 0.539968330000000, 0.279526640000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.780294780000000, 0.460031670000000, 0.779526640000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.219705220000000, 0.960031670000000, 0.220473360000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.280294780000000, 0.039968330000000, 0.720473360000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.487766610000000, 0.250000000000000, 0.074035910000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.012233390000000, 0.750000000000000, 0.574035910000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.987766610000000, 0.250000000000000, 0.425964090000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.512233390000000, 0.750000000000000, 0.925964090000000 ] mass: 15.999400 reduced_to: 12 - symbol: Ga # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 14 - symbol: Ga # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 15 - symbol: Ga # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 16 - symbol: La # 17 coordinates: [ 0.471403560000000, 0.750000000000000, 0.493109570000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 18 coordinates: [ 0.028596440000000, 0.250000000000000, 0.993109570000000 ] mass: 138.905470 reduced_to: 18 - symbol: La # 19 coordinates: [ 0.971403560000000, 0.750000000000000, 0.006890430000000 ] mass: 138.905470 reduced_to: 19 - symbol: La # 20 coordinates: [ 0.528596440000000, 0.250000000000000, 0.506890430000000 ] mass: 138.905470 reduced_to: 20supercell: lattice: - [ 11.000241160000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.770232450000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.003989720000000 ] # c points: - symbol: O # 1 coordinates: [ 0.140147390000000, 0.460031670000000, 0.360236680000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.640147390000000, 0.460031670000000, 0.360236680000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.140147390000000, 0.460031670000000, 0.860236680000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.640147390000000, 0.460031670000000, 0.860236680000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.109852610000000, 0.539968330000000, 0.110236680000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.609852610000000, 0.539968330000000, 0.110236680000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.109852610000000, 0.539968330000000, 0.610236680000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.609852610000000, 0.539968330000000, 0.610236680000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.390147390000000, 0.039968330000000, 0.389763320000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.890147390000000, 0.039968330000000, 0.389763320000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.390147390000000, 0.039968330000000, 0.889763320000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.890147390000000, 0.039968330000000, 0.889763320000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.359852610000000, 0.960031670000000, 0.139763320000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.859852610000000, 0.960031670000000, 0.139763320000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.359852610000000, 0.960031670000000, 0.639763320000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.859852610000000, 0.960031670000000, 0.639763320000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.359852610000000, 0.539968330000000, 0.139763320000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.859852610000000, 0.539968330000000, 0.139763320000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.359852610000000, 0.539968330000000, 0.639763320000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.859852610000000, 0.539968330000000, 0.639763320000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.390147390000000, 0.460031670000000, 0.389763320000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.890147390000000, 0.460031670000000, 0.389763320000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.390147390000000, 0.460031670000000, 0.889763320000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.890147390000000, 0.460031670000000, 0.889763320000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.109852610000000, 0.960031670000000, 0.110236680000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.609852610000000, 0.960031670000000, 0.110236680000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.109852610000000, 0.960031670000000, 0.610236680000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.609852610000000, 0.960031670000000, 0.610236680000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.140147390000000, 0.039968330000000, 0.360236680000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.640147390000000, 0.039968330000000, 0.360236680000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.140147390000000, 0.039968330000000, 0.860236680000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.640147390000000, 0.039968330000000, 0.860236680000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.243883305000000, 0.250000000000000, 0.037017955000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.743883305000000, 0.250000000000000, 0.037017955000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.243883305000000, 0.250000000000000, 0.537017955000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.743883305000000, 0.250000000000000, 0.537017955000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.006116695000000, 0.750000000000000, 0.287017955000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.506116695000000, 0.750000000000000, 0.287017955000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.006116695000000, 0.750000000000000, 0.787017955000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.506116695000000, 0.750000000000000, 0.787017955000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.493883305000000, 0.250000000000000, 0.212982045000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.993883305000000, 0.250000000000000, 0.212982045000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.493883305000000, 0.250000000000000, 0.712982045000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.993883305000000, 0.250000000000000, 0.712982045000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.256116695000000, 0.750000000000000, 0.462982045000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.756116695000000, 0.750000000000000, 0.462982045000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.256116695000000, 0.750000000000000, 0.962982045000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.756116695000000, 0.750000000000000, 0.962982045000000 ] mass: 15.999400 reduced_to: 45 - symbol: Ga # 49 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 50 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 51 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 52 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 53 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 53 - symbol: Ga # 54 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 53 - symbol: Ga # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 53 - symbol: Ga # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 53 - symbol: Ga # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 59 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 60 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 61 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 61 - symbol: Ga # 62 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 61 - symbol: Ga # 63 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 61 - symbol: Ga # 64 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 61 - symbol: La # 65 coordinates: [ 0.235701780000000, 0.750000000000000, 0.246554785000000 ] mass: 138.905470 reduced_to: 65 - symbol: La # 66 coordinates: [ 0.735701780000000, 0.750000000000000, 0.246554785000000 ] mass: 138.905470 reduced_to: 65 - symbol: La # 67 coordinates: [ 0.235701780000000, 0.750000000000000, 0.746554785000000 ] mass: 138.905470 reduced_to: 65 - symbol: La # 68 coordinates: [ 0.735701780000000, 0.750000000000000, 0.746554785000000 ] mass: 138.905470 reduced_to: 65 - symbol: La # 69 coordinates: [ 0.014298220000000, 0.250000000000000, 0.496554785000000 ] mass: 138.905470 reduced_to: 69 - symbol: La # 70 coordinates: [ 0.514298220000000, 0.250000000000000, 0.496554785000000 ] mass: 138.905470 reduced_to: 69 - symbol: La # 71 coordinates: [ 0.014298220000000, 0.250000000000000, 0.996554785000000 ] mass: 138.905470 reduced_to: 69 - symbol: La # 72 coordinates: [ 0.514298220000000, 0.250000000000000, 0.996554785000000 ] mass: 138.905470 reduced_to: 69 - symbol: La # 73 coordinates: [ 0.485701780000000, 0.750000000000000, 0.003445215000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 74 coordinates: [ 0.985701780000000, 0.750000000000000, 0.003445215000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 75 coordinates: [ 0.485701780000000, 0.750000000000000, 0.503445215000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 76 coordinates: [ 0.985701780000000, 0.750000000000000, 0.503445215000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 77 coordinates: [ 0.264298220000000, 0.250000000000000, 0.253445215000000 ] mass: 138.905470 reduced_to: 77 - symbol: La # 78 coordinates: [ 0.764298220000000, 0.250000000000000, 0.253445215000000 ] mass: 138.905470 reduced_to: 77 - symbol: La # 79 coordinates: [ 0.264298220000000, 0.250000000000000, 0.753445215000000 ] mass: 138.905470 reduced_to: 77 - symbol: La # 80 coordinates: [ 0.764298220000000, 0.250000000000000, 0.753445215000000 ] mass: 138.905470 reduced_to: 77born_effective_charge:- # 1 (O) - [ -2.628065010000000, 0.068144970000000, -0.131632140000000 ] - [ 0.108173890000000, -2.370382830000000, 0.030476020000000 ] - [ -0.084708280000000, 0.036142830000000, -2.671700160000000 ]- # 2 (O) - [ -2.628065010000000, 0.068144970000000, 0.131632140000000 ] - [ 0.108173890000000, -2.370382830000000, -0.030476020000000 ] - [ 0.084708280000000, -0.036142830000000, -2.671700160000000 ]- # 3 (O) - [ -2.628065010000000, -0.068144970000000, 0.131632140000000 ] - [ -0.108173890000000, -2.370382830000000, 0.030476020000000 ] - [ 0.084708280000000, 0.036142830000000, -2.671700160000000 ]- # 4 (O) - [ -2.628065010000000, -0.068144970000000, -0.131632140000000 ] - [ -0.108173890000000, -2.370382830000000, -0.030476020000000 ] - [ -0.084708280000000, -0.036142830000000, -2.671700160000000 ]- # 5 (O) - [ -2.628065010000000, 0.068144970000000, -0.131632140000000 ] - [ 0.108173890000000, -2.370382830000000, 0.030476020000000 ] - [ -0.084708280000000, 0.036142830000000, -2.671700160000000 ]- # 6 (O) - [ -2.628065010000000, 0.068144970000000, 0.131632140000000 ] - [ 0.108173890000000, -2.370382830000000, -0.030476020000000 ] - [ 0.084708280000000, -0.036142830000000, -2.671700160000000 ]- # 7 (O) - [ -2.628065010000000, -0.068144970000000, 0.131632140000000 ] - [ -0.108173890000000, -2.370382830000000, 0.030476020000000 ] - [ 0.084708280000000, 0.036142830000000, -2.671700160000000 ]- # 8 (O) - [ -2.628065010000000, -0.068144970000000, -0.131632140000000 ] - [ -0.108173890000000, -2.370382830000000, -0.030476020000000 ] - [ -0.084708280000000, -0.036142830000000, -2.671700160000000 ]- # 9 (O) - [ -2.278617160000000, 0.000000000000000, -0.154187250000000 ] - [ 0.000000000000000, -2.659929580000000, 0.000000000000000 ] - [ -0.205896030000000, 0.000000000000000, -2.737613940000000 ]- # 10 (O) - [ -2.278617160000000, 0.000000000000000, 0.154187250000000 ] - [ 0.000000000000000, -2.659929580000000, 0.000000000000000 ] - [ 0.205896030000000, 0.000000000000000, -2.737613940000000 ]- # 11 (O) - [ -2.278617160000000, 0.000000000000000, 0.154187250000000 ] - [ 0.000000000000000, -2.659929580000000, 0.000000000000000 ] - [ 0.205896030000000, 0.000000000000000, -2.737613940000000 ]- # 12 (O) - [ -2.278617160000000, 0.000000000000000, -0.154187250000000 ] - [ 0.000000000000000, -2.659929580000000, 0.000000000000000 ] - [ -0.205896030000000, 0.000000000000000, -2.737613940000000 ]- # 13 (Ga) - [ 3.293687540000000, 0.091950110000000, -0.079537250000000 ] - [ 0.003225920000000, 3.312162170000001, 0.128765580000000 ] - [ -0.043859330000000, 0.015426680000000, 3.409439240000000 ]- # 14 (Ga) - [ 3.293687540000000, 0.091950110000000, 0.079537250000000 ] - [ 0.003225920000000, 3.312162170000001, -0.128765580000000 ] - [ 0.043859330000000, -0.015426680000000, 3.409439240000000 ]- # 15 (Ga) - [ 3.293687540000000, -0.091950110000000, 0.079537250000000 ] - [ -0.003225920000000, 3.312162170000001, 0.128765580000000 ] - [ 0.043859330000000, 0.015426680000000, 3.409439240000000 ]- # 16 (Ga) - [ 3.293687540000000, -0.091950110000000, -0.079537250000000 ] - [ -0.003225920000000, 3.312162170000001, -0.128765580000000 ] - [ -0.043859330000000, -0.015426680000000, 3.409439240000000 ]- # 17 (La) - [ 4.241059630000000, 0.000000000000000, -0.093612400000000 ] - [ 0.000000000000000, 4.088533070000000, 0.000000000000000 ] - [ -0.242355700000000, 0.000000000000000, 4.671575020000000 ]- # 18 (La) - [ 4.241059630000000, 0.000000000000000, 0.093612400000000 ] - [ 0.000000000000000, 4.088533070000000, 0.000000000000000 ] - [ 0.242355700000000, 0.000000000000000, 4.671575020000000 ]- # 19 (La) - [ 4.241059630000000, 0.000000000000000, 0.093612400000000 ] - [ 0.000000000000000, 4.088533070000000, 0.000000000000000 ] - [ 0.242355700000000, 0.000000000000000, 4.671575020000000 ]- # 20 (La) - [ 4.241059630000000, 0.000000000000000, -0.093612400000000 ] - [ 0.000000000000000, 4.088533070000000, 0.000000000000000 ] - [ -0.242355700000000, 0.000000000000000, 4.671575020000000 ]dielectric_constant: - [ 4.991015690000000, 0.000000000000000, 0.000000000000000 ] - 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