# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b4059362-ca7a-4d04-8f66-d97350c63e10/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 Sr2NdBiO6 / P2_1/c (14) / materials id 23093](https://mdr.nims.go.jp/datasets/ebfa857e-edd8-4a0a-9614-b0518c19681a) ## 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: - [ 5.946364860000000, 0.000000000000000, 0.000531820000000 ] # a - [ 0.000000000000000, 6.126073520000000, 0.000000000000000 ] # b - [ -5.902983610000000, 0.000000000000000, 8.506924270000001 ] # c points: - symbol: O # 1 coordinates: [ 0.767003940000000, 0.806765040000000, 0.053647500000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.232996060000000, 0.306765040000000, 0.446352500000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.232996060000000, 0.193234960000000, 0.946352500000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.767003940000000, 0.693234960000000, 0.553647500000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.871408180000000, 0.285267970000000, 0.059586630000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.128591820000000, 0.785267970000000, 0.440413370000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.128591820000000, 0.714732030000000, 0.940413370000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.871408180000000, 0.214732030000000, 0.559586630000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.657023050000000, 0.456568160000000, 0.262856440000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.342976950000000, 0.956568160000000, 0.237143560000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.342976950000000, 0.543431840000000, 0.737143560000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.657023050000000, 0.043431840000000, 0.762856440000000 ] mass: 15.999400 - symbol: Sr # 13 coordinates: [ 0.236086600000000, 0.950821350000000, 0.750505080000000 ] mass: 87.620000 - symbol: Sr # 14 coordinates: [ 0.763913400000000, 0.450821350000000, 0.749494920000000 ] mass: 87.620000 - symbol: Sr # 15 coordinates: [ 0.763913400000000, 0.049178650000000, 0.249494920000000 ] mass: 87.620000 - symbol: Sr # 16 coordinates: [ 0.236086600000000, 0.549178650000000, 0.250505080000000 ] mass: 87.620000 - symbol: Nd # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 144.242000 - symbol: Nd # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 144.242000 - symbol: Bi # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 208.980400 - symbol: Bi # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 reciprocal_lattice: # without 2pi - [ 0.168159533991484, 0.000000000000000, 0.116686471104200 ] # a* - [ 0.000000000000000, 0.163236695859961, 0.000000000000000 ] # b* - [ -0.000010512683613, 0.000000000000000, 0.117544004397366 ] # c*unit_cell: lattice: - [ 5.946364860000000, 0.000000000000000, 0.000531820000000 ] # a - [ 0.000000000000000, 6.126073520000000, 0.000000000000000 ] # b - [ -5.902983610000000, 0.000000000000000, 8.506924270000001 ] # c points: - symbol: O # 1 coordinates: [ 0.767003940000000, 0.806765040000000, 0.053647500000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.232996060000000, 0.306765040000000, 0.446352500000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.232996060000000, 0.193234960000000, 0.946352500000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.767003940000000, 0.693234960000000, 0.553647500000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.871408180000000, 0.285267970000000, 0.059586630000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.128591820000000, 0.785267970000000, 0.440413370000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.128591820000000, 0.714732030000000, 0.940413370000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.871408180000000, 0.214732030000000, 0.559586630000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.657023050000000, 0.456568160000000, 0.262856440000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.342976950000000, 0.956568160000000, 0.237143560000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.342976950000000, 0.543431840000000, 0.737143560000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.657023050000000, 0.043431840000000, 0.762856440000000 ] mass: 15.999400 reduced_to: 12 - symbol: Sr # 13 coordinates: [ 0.236086600000000, 0.950821350000000, 0.750505080000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.763913400000000, 0.450821350000000, 0.749494920000000 ] mass: 87.620000 reduced_to: 14 - symbol: Sr # 15 coordinates: [ 0.763913400000000, 0.049178650000000, 0.249494920000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 16 coordinates: [ 0.236086600000000, 0.549178650000000, 0.250505080000000 ] mass: 87.620000 reduced_to: 16 - symbol: Nd # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 17 - symbol: Nd # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 18 - symbol: Bi # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 20supercell: lattice: - [ 11.892729720000000, 0.000000000000000, 0.001063640000000 ] # a - [ 0.000000000000000, 12.252147040000001, 0.000000000000000 ] # b - [ -5.902983610000000, 0.000000000000000, 8.506924270000001 ] # c points: - symbol: O # 1 coordinates: [ 0.383501970000000, 0.403382520000000, 0.053647500000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.883501970000000, 0.403382520000000, 0.053647500000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.383501970000000, 0.903382520000000, 0.053647500000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.883501970000000, 0.903382520000000, 0.053647500000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.116498030000000, 0.153382520000000, 0.446352500000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.616498030000000, 0.153382520000000, 0.446352500000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.116498030000000, 0.653382520000000, 0.446352500000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.616498030000000, 0.653382520000000, 0.446352500000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.116498030000000, 0.096617480000000, 0.946352500000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.616498030000000, 0.096617480000000, 0.946352500000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.116498030000000, 0.596617480000000, 0.946352500000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.616498030000000, 0.596617480000000, 0.946352500000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.383501970000000, 0.346617480000000, 0.553647500000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.883501970000000, 0.346617480000000, 0.553647500000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.383501970000000, 0.846617480000000, 0.553647500000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.883501970000000, 0.846617480000000, 0.553647500000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.435704090000000, 0.142633985000000, 0.059586630000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.935704090000000, 0.142633985000000, 0.059586630000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.435704090000000, 0.642633985000000, 0.059586630000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.935704090000000, 0.642633985000000, 0.059586630000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.064295910000000, 0.392633985000000, 0.440413370000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.564295910000000, 0.392633985000000, 0.440413370000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.064295910000000, 0.892633985000000, 0.440413370000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.564295910000000, 0.892633985000000, 0.440413370000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.064295910000000, 0.357366015000000, 0.940413370000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.564295910000000, 0.357366015000000, 0.940413370000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.064295910000000, 0.857366015000000, 0.940413370000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.564295910000000, 0.857366015000000, 0.940413370000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.435704090000000, 0.107366015000000, 0.559586630000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.935704090000000, 0.107366015000000, 0.559586630000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.435704090000000, 0.607366015000000, 0.559586630000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.935704090000000, 0.607366015000000, 0.559586630000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.328511525000000, 0.228284080000000, 0.262856440000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.828511525000000, 0.228284080000000, 0.262856440000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.328511525000000, 0.728284080000000, 0.262856440000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.828511525000000, 0.728284080000000, 0.262856440000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.171488475000000, 0.478284080000000, 0.237143560000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.671488475000000, 0.478284080000000, 0.237143560000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.171488475000000, 0.978284080000000, 0.237143560000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.671488475000000, 0.978284080000000, 0.237143560000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.171488475000000, 0.271715920000000, 0.737143560000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.671488475000000, 0.271715920000000, 0.737143560000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.171488475000000, 0.771715920000000, 0.737143560000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.671488475000000, 0.771715920000000, 0.737143560000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.328511525000000, 0.021715920000000, 0.762856440000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.828511525000000, 0.021715920000000, 0.762856440000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.328511525000000, 0.521715920000000, 0.762856440000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.828511525000000, 0.521715920000000, 0.762856440000000 ] mass: 15.999400 reduced_to: 45 - symbol: Sr # 49 coordinates: [ 0.118043300000000, 0.475410675000000, 0.750505080000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 50 coordinates: [ 0.618043300000000, 0.475410675000000, 0.750505080000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 51 coordinates: [ 0.118043300000000, 0.975410675000000, 0.750505080000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 52 coordinates: [ 0.618043300000000, 0.975410675000000, 0.750505080000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 53 coordinates: [ 0.381956700000000, 0.225410675000000, 0.749494920000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 54 coordinates: [ 0.881956700000000, 0.225410675000000, 0.749494920000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 55 coordinates: [ 0.381956700000000, 0.725410675000000, 0.749494920000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 56 coordinates: [ 0.881956700000000, 0.725410675000000, 0.749494920000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 57 coordinates: [ 0.381956700000000, 0.024589325000000, 0.249494920000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 58 coordinates: [ 0.881956700000000, 0.024589325000000, 0.249494920000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 59 coordinates: [ 0.381956700000000, 0.524589325000000, 0.249494920000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 60 coordinates: [ 0.881956700000000, 0.524589325000000, 0.249494920000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 61 coordinates: [ 0.118043300000000, 0.274589325000000, 0.250505080000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 62 coordinates: [ 0.618043300000000, 0.274589325000000, 0.250505080000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 63 coordinates: [ 0.118043300000000, 0.774589325000000, 0.250505080000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 64 coordinates: [ 0.618043300000000, 0.774589325000000, 0.250505080000000 ] mass: 87.620000 reduced_to: 61 - symbol: Nd # 65 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 65 - symbol: Nd # 66 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 65 - symbol: Nd # 67 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 65 - symbol: Nd # 68 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 65 - symbol: Nd # 69 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 69 - symbol: Nd # 70 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 69 - symbol: Nd # 71 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 69 - symbol: Nd # 72 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 69 - symbol: Bi # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 74 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 75 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 77 - symbol: Bi # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 77 - symbol: Bi # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 77 - symbol: Bi # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 77born_effective_charge:- # 1 (O) - [ -2.644292900000000, -0.775671990000000, 0.055595330000000 ] - [ -0.788537940000000, -2.692330880000000, -0.065417790000000 ] - [ 0.025863020000000, -0.021328620000000, -1.846470580000000 ]- # 2 (O) - [ -2.644292900000000, 0.775671990000000, 0.055595330000000 ] - [ 0.788537940000000, -2.692330880000000, 0.065417790000000 ] - [ 0.025863020000000, 0.021328620000000, -1.846470580000000 ]- # 3 (O) - [ -2.644292900000000, -0.775671990000000, 0.055595330000000 ] - [ -0.788537940000000, -2.692330880000000, -0.065417790000000 ] - [ 0.025863020000000, -0.021328620000000, -1.846470580000000 ]- # 4 (O) - [ -2.644292900000000, 0.775671990000000, 0.055595330000000 ] - [ 0.788537940000000, -2.692330880000000, 0.065417790000000 ] - [ 0.025863020000000, 0.021328620000000, -1.846470580000000 ]- # 5 (O) - [ -2.495609340000000, 0.734791240000000, 0.090925600000000 ] - [ 0.764203910000000, -2.814977090000000, -0.143022450000000 ] - [ 0.040987410000000, -0.185809280000000, -1.828948970000000 ]- # 6 (O) - [ -2.495609340000000, -0.734791240000000, 0.090925600000000 ] - [ -0.764203910000000, -2.814977090000000, 0.143022450000000 ] - [ 0.040987410000000, 0.185809280000000, -1.828948970000000 ]- # 7 (O) - [ -2.495609340000000, 0.734791240000000, 0.090925600000000 ] - [ 0.764203910000000, -2.814977090000000, -0.143022450000000 ] - [ 0.040987410000000, -0.185809280000000, -1.828948970000000 ]- # 8 (O) - [ -2.495609340000000, -0.734791240000000, 0.090925600000000 ] - [ -0.764203910000000, -2.814977090000000, 0.143022450000000 ] - [ 0.040987410000000, 0.185809280000000, -1.828948970000000 ]- # 9 (O) - [ -2.017105240000000, 0.075477100000000, -0.110780720000000 ] - [ 0.205456170000000, -1.778853150000000, -0.041036050000000 ] - [ -0.093394550000000, -0.012300220000000, -3.341045600000000 ]- # 10 (O) - [ -2.017105240000000, -0.075477100000000, -0.110780720000000 ] - [ -0.205456170000000, -1.778853150000000, 0.041036050000000 ] - [ -0.093394550000000, 0.012300220000000, -3.341045600000000 ]- # 11 (O) - [ -2.017105240000000, 0.075477100000000, -0.110780720000000 ] - [ 0.205456170000000, -1.778853150000000, -0.041036050000000 ] - [ -0.093394550000000, -0.012300220000000, -3.341045600000000 ]- # 12 (O) - [ -2.017105240000000, -0.075477100000000, -0.110780720000000 ] - [ -0.205456170000000, -1.778853150000000, 0.041036050000000 ] - [ -0.093394550000000, 0.012300220000000, -3.341045600000000 ]- # 13 (Sr) - [ 2.512803880000000, -0.109507610000000, -0.072740050000000 ] - [ -0.215038510000000, 2.491124700000000, -0.008492890000000 ] - [ 0.040692160000000, 0.075979590000000, 2.357895390000000 ]- # 14 (Sr) - [ 2.512803880000000, 0.109507610000000, -0.072740050000000 ] - [ 0.215038510000000, 2.491124700000000, 0.008492890000000 ] - [ 0.040692160000000, -0.075979590000000, 2.357895390000000 ]- # 15 (Sr) - [ 2.512803880000000, -0.109507610000000, -0.072740050000000 ] - [ -0.215038510000000, 2.491124700000000, -0.008492890000000 ] - [ 0.040692160000000, 0.075979590000000, 2.357895390000000 ]- # 16 (Sr) - [ 2.512803880000000, 0.109507610000000, -0.072740050000000 ] - [ 0.215038510000000, 2.491124700000000, 0.008492890000000 ] - [ 0.040692160000000, -0.075979590000000, 2.357895390000000 ]- # 17 (Nd) - [ 4.436694470000000, 0.368999890000000, 0.627031040000000 ] - [ -0.278046110000000, 4.598989790000000, -0.122168640000000 ] - [ -0.457239020000000, -0.311797670000000, 4.438386710000000 ]- # 18 (Nd) - [ 4.436694470000000, -0.368999890000000, 0.627031040000000 ] - [ 0.278046110000000, 4.598989790000000, 0.122168640000000 ] - [ -0.457239020000000, 0.311797670000000, 4.438386710000000 ]- # 19 (Bi) - [ 4.851712730000000, 0.307677280000000, -0.553031370000000 ] - [ -0.277138460000000, 4.991083030000000, 0.084177340000000 ] - [ 0.428942930000000, 0.202394570000000, 4.878752820000000 ]- # 20 (Bi) - [ 4.851712730000000, -0.307677280000000, -0.553031370000000 ] - [ 0.277138460000000, 4.991083030000000, -0.084177340000000 ] - [ 0.428942930000000, -0.202394570000000, 4.878752820000000 ]dielectric_constant: - 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