# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/57d54b76-7c7d-4a25-ab89-312025454a43/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 Na3BiBPO7 / P2_1/m (11) / materials id 768582](https://mdr.nims.go.jp/datasets/0db35665-d428-4fac-b35e-49c6ed12a464) ## 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/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.294706770000000, 0.000000000000000, -0.013760390000000 ] # a - [ 0.000000000000000, 7.010323480000000, 0.000000000000000 ] # b - [ -0.193947470000000, 0.000000000000000, 9.330360030000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.736866600000000, 0.750000000000000, 0.438441420000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.252405680000000, 0.991929370000000, 0.264204670000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.252405680000000, 0.508070630000000, 0.264204670000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.747594320000000, 0.491929370000000, 0.735795330000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.747594320000000, 0.008070630000000, 0.735795330000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.263133400000000, 0.250000000000000, 0.561558580000000 ] mass: 22.989769 - symbol: Bi # 7 coordinates: [ 0.729276170000000, 0.250000000000000, 0.140257350000000 ] mass: 208.980400 - symbol: Bi # 8 coordinates: [ 0.270723830000000, 0.750000000000000, 0.859742650000000 ] mass: 208.980400 - symbol: B # 9 coordinates: [ 0.759651120000000, 0.250000000000000, 0.428199530000000 ] mass: 10.811000 - symbol: B # 10 coordinates: [ 0.240348880000000, 0.750000000000000, 0.571800470000000 ] mass: 10.811000 - symbol: P # 11 coordinates: [ 0.784333540000000, 0.750000000000000, 0.100825940000000 ] mass: 30.973762 - symbol: P # 12 coordinates: [ 0.215666460000000, 0.250000000000000, 0.899174060000000 ] mass: 30.973762 - symbol: O # 13 coordinates: [ 0.232035990000000, 0.750000000000000, 0.428116850000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.529919990000000, 0.250000000000000, 0.347532320000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.976746370000000, 0.250000000000000, 0.343381230000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.670622210000000, 0.924810530000000, 0.179915620000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.670622210000000, 0.575189470000000, 0.179915620000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.073775270000000, 0.750000000000000, 0.115466450000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.289366960000000, 0.250000000000000, 0.062457330000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.710633040000000, 0.750000000000000, 0.937542670000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.926224730000000, 0.250000000000000, 0.884533550000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.329377790000000, 0.424810530000000, 0.820084380000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.329377790000000, 0.075189470000000, 0.820084380000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.023253630000000, 0.750000000000000, 0.656618770000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.470080010000000, 0.750000000000000, 0.652467680000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.767964010000000, 0.250000000000000, 0.571883150000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.188878075565682, 0.000000000000000, 0.003926153414943 ] # a* - [ 0.000000000000000, 0.142646769846347, 0.000000000000000 ] # b* - [ 0.000278556880322, 0.000000000000000, 0.107182790609012 ] # c*unit_cell: lattice: - [ 5.294706770000000, 0.000000000000000, -0.013760390000000 ] # a - [ 0.000000000000000, 7.010323480000000, 0.000000000000000 ] # b - [ -0.193947470000000, 0.000000000000000, 9.330360030000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.736866600000000, 0.750000000000000, 0.438441420000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.252405680000000, 0.991929370000000, 0.264204670000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.252405680000000, 0.508070630000000, 0.264204670000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.747594320000000, 0.491929370000000, 0.735795330000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.747594320000000, 0.008070630000000, 0.735795330000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.263133400000000, 0.250000000000000, 0.561558580000000 ] mass: 22.989769 reduced_to: 6 - symbol: Bi # 7 coordinates: [ 0.729276170000000, 0.250000000000000, 0.140257350000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 8 coordinates: [ 0.270723830000000, 0.750000000000000, 0.859742650000000 ] mass: 208.980400 reduced_to: 8 - symbol: B # 9 coordinates: [ 0.759651120000000, 0.250000000000000, 0.428199530000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 10 coordinates: [ 0.240348880000000, 0.750000000000000, 0.571800470000000 ] mass: 10.811000 reduced_to: 10 - symbol: P # 11 coordinates: [ 0.784333540000000, 0.750000000000000, 0.100825940000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 12 coordinates: [ 0.215666460000000, 0.250000000000000, 0.899174060000000 ] mass: 30.973762 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.232035990000000, 0.750000000000000, 0.428116850000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.529919990000000, 0.250000000000000, 0.347532320000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.976746370000000, 0.250000000000000, 0.343381230000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.670622210000000, 0.924810530000000, 0.179915620000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.670622210000000, 0.575189470000000, 0.179915620000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.073775270000000, 0.750000000000000, 0.115466450000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.289366960000000, 0.250000000000000, 0.062457330000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.710633040000000, 0.750000000000000, 0.937542670000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.926224730000000, 0.250000000000000, 0.884533550000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.329377790000000, 0.424810530000000, 0.820084380000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.329377790000000, 0.075189470000000, 0.820084380000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.023253630000000, 0.750000000000000, 0.656618770000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.470080010000000, 0.750000000000000, 0.652467680000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.767964010000000, 0.250000000000000, 0.571883150000000 ] mass: 15.999400 reduced_to: 26supercell: lattice: - [ 10.589413540000001, 0.000000000000000, -0.027520780000000 ] # a - [ 0.000000000000000, 14.020646960000001, 0.000000000000000 ] # b - [ -0.193947470000000, 0.000000000000000, 9.330360030000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.368433300000000, 0.375000000000000, 0.438441420000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.868433300000000, 0.375000000000000, 0.438441420000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.368433300000000, 0.875000000000000, 0.438441420000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.868433300000000, 0.875000000000000, 0.438441420000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.126202840000000, 0.495964685000000, 0.264204670000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.626202840000000, 0.495964685000000, 0.264204670000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.126202840000000, 0.995964685000000, 0.264204670000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.626202840000000, 0.995964685000000, 0.264204670000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.126202840000000, 0.254035315000000, 0.264204670000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.626202840000000, 0.254035315000000, 0.264204670000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.126202840000000, 0.754035315000000, 0.264204670000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.626202840000000, 0.754035315000000, 0.264204670000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.373797160000000, 0.245964685000000, 0.735795330000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.873797160000000, 0.245964685000000, 0.735795330000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.373797160000000, 0.745964685000000, 0.735795330000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.873797160000000, 0.745964685000000, 0.735795330000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.373797160000000, 0.004035315000000, 0.735795330000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.873797160000000, 0.004035315000000, 0.735795330000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.373797160000000, 0.504035315000000, 0.735795330000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.873797160000000, 0.504035315000000, 0.735795330000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.131566700000000, 0.125000000000000, 0.561558580000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.631566700000000, 0.125000000000000, 0.561558580000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.131566700000000, 0.625000000000000, 0.561558580000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.631566700000000, 0.625000000000000, 0.561558580000000 ] mass: 22.989769 reduced_to: 21 - symbol: Bi # 25 coordinates: [ 0.364638085000000, 0.125000000000000, 0.140257350000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 26 coordinates: [ 0.864638085000000, 0.125000000000000, 0.140257350000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 27 coordinates: [ 0.364638085000000, 0.625000000000000, 0.140257350000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 28 coordinates: [ 0.864638085000000, 0.625000000000000, 0.140257350000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 29 coordinates: [ 0.135361915000000, 0.375000000000000, 0.859742650000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 30 coordinates: [ 0.635361915000000, 0.375000000000000, 0.859742650000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 31 coordinates: [ 0.135361915000000, 0.875000000000000, 0.859742650000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 32 coordinates: [ 0.635361915000000, 0.875000000000000, 0.859742650000000 ] mass: 208.980400 reduced_to: 29 - symbol: B # 33 coordinates: [ 0.379825560000000, 0.125000000000000, 0.428199530000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 34 coordinates: [ 0.879825560000000, 0.125000000000000, 0.428199530000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 35 coordinates: [ 0.379825560000000, 0.625000000000000, 0.428199530000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 36 coordinates: [ 0.879825560000000, 0.625000000000000, 0.428199530000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 37 coordinates: [ 0.120174440000000, 0.375000000000000, 0.571800470000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 38 coordinates: [ 0.620174440000000, 0.375000000000000, 0.571800470000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 39 coordinates: [ 0.120174440000000, 0.875000000000000, 0.571800470000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 40 coordinates: [ 0.620174440000000, 0.875000000000000, 0.571800470000000 ] mass: 10.811000 reduced_to: 37 - symbol: P # 41 coordinates: [ 0.392166770000000, 0.375000000000000, 0.100825940000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 42 coordinates: [ 0.892166770000000, 0.375000000000000, 0.100825940000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 43 coordinates: [ 0.392166770000000, 0.875000000000000, 0.100825940000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 44 coordinates: [ 0.892166770000000, 0.875000000000000, 0.100825940000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 45 coordinates: [ 0.107833230000000, 0.125000000000000, 0.899174060000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 46 coordinates: [ 0.607833230000000, 0.125000000000000, 0.899174060000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 47 coordinates: [ 0.107833230000000, 0.625000000000000, 0.899174060000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 48 coordinates: [ 0.607833230000000, 0.625000000000000, 0.899174060000000 ] mass: 30.973762 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.116017995000000, 0.375000000000000, 0.428116850000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.616017995000000, 0.375000000000000, 0.428116850000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.116017995000000, 0.875000000000000, 0.428116850000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.616017995000000, 0.875000000000000, 0.428116850000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.264959995000000, 0.125000000000000, 0.347532320000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.764959995000000, 0.125000000000000, 0.347532320000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.264959995000000, 0.625000000000000, 0.347532320000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.764959995000000, 0.625000000000000, 0.347532320000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.488373185000000, 0.125000000000000, 0.343381230000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.988373185000000, 0.125000000000000, 0.343381230000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.488373185000000, 0.625000000000000, 0.343381230000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.988373185000000, 0.625000000000000, 0.343381230000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.335311105000000, 0.462405265000000, 0.179915620000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.835311105000000, 0.462405265000000, 0.179915620000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.335311105000000, 0.962405265000000, 0.179915620000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.835311105000000, 0.962405265000000, 0.179915620000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.335311105000000, 0.287594735000000, 0.179915620000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.835311105000000, 0.287594735000000, 0.179915620000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.335311105000000, 0.787594735000000, 0.179915620000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.835311105000000, 0.787594735000000, 0.179915620000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.036887635000000, 0.375000000000000, 0.115466450000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.536887635000000, 0.375000000000000, 0.115466450000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.036887635000000, 0.875000000000000, 0.115466450000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.536887635000000, 0.875000000000000, 0.115466450000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.144683480000000, 0.125000000000000, 0.062457330000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.644683480000000, 0.125000000000000, 0.062457330000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.144683480000000, 0.625000000000000, 0.062457330000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.644683480000000, 0.625000000000000, 0.062457330000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.355316520000000, 0.375000000000000, 0.937542670000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.855316520000000, 0.375000000000000, 0.937542670000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.355316520000000, 0.875000000000000, 0.937542670000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.855316520000000, 0.875000000000000, 0.937542670000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.463112365000000, 0.125000000000000, 0.884533550000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.963112365000000, 0.125000000000000, 0.884533550000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.463112365000000, 0.625000000000000, 0.884533550000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.963112365000000, 0.625000000000000, 0.884533550000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.164688895000000, 0.212405265000000, 0.820084380000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.664688895000000, 0.212405265000000, 0.820084380000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.164688895000000, 0.712405265000000, 0.820084380000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.664688895000000, 0.712405265000000, 0.820084380000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.164688895000000, 0.037594735000000, 0.820084380000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.664688895000000, 0.037594735000000, 0.820084380000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.164688895000000, 0.537594735000000, 0.820084380000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.664688895000000, 0.537594735000000, 0.820084380000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.011626815000000, 0.375000000000000, 0.656618770000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.511626815000000, 0.375000000000000, 0.656618770000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.011626815000000, 0.875000000000000, 0.656618770000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.511626815000000, 0.875000000000000, 0.656618770000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.235040005000000, 0.375000000000000, 0.652467680000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.735040005000000, 0.375000000000000, 0.652467680000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.235040005000000, 0.875000000000000, 0.652467680000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.735040005000000, 0.875000000000000, 0.652467680000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.383982005000000, 0.125000000000000, 0.571883150000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.883982005000000, 0.125000000000000, 0.571883150000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.383982005000000, 0.625000000000000, 0.571883150000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.883982005000000, 0.625000000000000, 0.571883150000000 ] mass: 15.999400 reduced_to: 101born_effective_charge:- # 1 (Na) - [ 1.200021860000000, 0.000000000000000, -0.008724600000000 ] - [ 0.000000000000000, 1.030156570000000, 0.000000000000000 ] - [ -0.005440760000000, 0.000000000000000, 1.401190940000000 ]- # 2 (Na) - [ 1.181199260000000, 0.045201440000000, 0.008146850000000 ] - [ 0.011120350000000, 1.089101740000000, -0.014612170000000 ] - [ -0.010930920000000, -0.105564740000000, 1.058780350000000 ]- # 3 (Na) - [ 1.181199260000000, -0.045201440000000, 0.008146850000000 ] - [ -0.011120350000000, 1.089101740000000, 0.014612170000000 ] - [ -0.010930920000000, 0.105564740000000, 1.058780350000000 ]- # 4 (Na) - [ 1.181199260000000, -0.045201440000000, 0.008146850000000 ] - [ -0.011120350000000, 1.089101740000000, 0.014612170000000 ] - [ -0.010930920000000, 0.105564740000000, 1.058780350000000 ]- # 5 (Na) - [ 1.181199260000000, 0.045201440000000, 0.008146850000000 ] - [ 0.011120350000000, 1.089101740000000, -0.014612170000000 ] - [ -0.010930920000000, -0.105564740000000, 1.058780350000000 ]- # 6 (Na) - [ 1.200021860000000, 0.000000000000000, -0.008724600000000 ] - [ 0.000000000000000, 1.030156570000000, 0.000000000000000 ] - [ -0.005440760000000, 0.000000000000000, 1.401190940000000 ]- # 7 (Bi) - [ 3.616970020000000, 0.000000000000000, -0.063840130000000 ] - [ 0.000000000000000, 4.425356230000000, 0.000000000000000 ] - [ 0.282289250000000, 0.000000000000000, 3.741351330000000 ]- # 8 (Bi) - [ 3.616970020000000, 0.000000000000000, -0.063840130000000 ] - [ 0.000000000000000, 4.425356230000000, 0.000000000000000 ] - [ 0.282289250000000, 0.000000000000000, 3.741351330000000 ]- # 9 (B) - [ 1.304076160000000, 0.000000000000000, 0.046593840000000 ] - [ 0.000000000000000, 0.299814030000000, 0.000000000000000 ] - [ 0.005411010000000, 0.000000000000000, 3.227878890000000 ]- # 10 (B) - [ 1.304076160000000, 0.000000000000000, 0.046593840000000 ] - [ 0.000000000000000, 0.299814030000000, 0.000000000000000 ] - [ 0.005411010000000, 0.000000000000000, 3.227878890000000 ]- # 11 (P) - [ 3.089102010000000, 0.000000000000000, 0.710555720000000 ] - [ 0.000000000000000, 4.350276170000000, 0.000000000000000 ] - [ -0.673405250000000, 0.000000000000000, 3.208356480000000 ]- # 12 (P) - [ 3.089102010000000, 0.000000000000000, 0.710555720000000 ] - 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