# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bc60e6f5-f386-41ed-aee8-53b06c84ab1a/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 BaWN3 / C2/m (12) / materials id 989636](https://mdr.nims.go.jp/datasets/b95701e5-c239-46bb-b064-f242d4da36de) ## 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:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.891880150000000, -1.948644790000000, -0.013953195000000 ] # a - [ 6.891880150000000, 1.948644790000000, -0.013953195000000 ] # b - [ -1.716239020000000, 0.000000000000000, 6.250866010000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.605475910000000, 0.605475910000000, 0.311815440000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.394524090000000, 0.394524090000000, 0.688184560000000 ] mass: 137.327000 - symbol: W # 3 coordinates: [ 0.839377190000000, 0.839377190000000, 0.121655720000000 ] mass: 183.840000 - symbol: W # 4 coordinates: [ 0.160622810000000, 0.160622810000000, 0.878344280000000 ] mass: 183.840000 - symbol: N # 5 coordinates: [ 0.145801210000000, 0.145801210000000, 0.594576240000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.854198790000000, 0.854198790000000, 0.405423760000000 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.034688140000000, 0.034688140000000, 0.947776250000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.309722870000000, 0.309722870000000, 0.025599320000000 ] mass: 14.006700 - symbol: N # 9 coordinates: [ 0.690277130000000, 0.690277130000000, 0.974400680000000 ] mass: 14.006700 - symbol: N # 10 coordinates: [ 0.965311860000000, 0.965311860000000, 0.052223750000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.072589493560698, -0.256588580210147, 0.019930185848106 ] # a* - [ 0.072589493560698, 0.256588580210147, 0.019930185848106 ] # b* - [ 0.000324068811260, 0.000000000000000, 0.160066809613001 ] # c*unit_cell: lattice: - [ 13.783760300000001, 0.000000000000000, -0.027906390000000 ] # a - [ 0.000000000000000, 3.897289580000000, 0.000000000000000 ] # b - [ -1.716239020000000, 0.000000000000000, 6.250866010000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.105475910000000, 0.500000000000000, 0.311815440000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.394524090000000, 0.000000000000000, 0.688184560000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.605475910000000, 0.000000000000000, 0.311815440000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.894524090000000, 0.500000000000000, 0.688184560000000 ] mass: 137.327000 reduced_to: 2 - symbol: W # 5 coordinates: [ 0.339377190000000, 0.500000000000000, 0.121655720000000 ] mass: 183.840000 reduced_to: 5 - symbol: W # 6 coordinates: [ 0.160622810000000, 0.000000000000000, 0.878344280000000 ] mass: 183.840000 reduced_to: 6 - symbol: W # 7 coordinates: [ 0.839377190000000, 0.000000000000000, 0.121655720000000 ] mass: 183.840000 reduced_to: 5 - symbol: W # 8 coordinates: [ 0.660622810000000, 0.500000000000000, 0.878344280000000 ] mass: 183.840000 reduced_to: 6 - symbol: N # 9 coordinates: [ 0.145801210000000, 0.000000000000000, 0.594576240000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.354198790000000, 0.500000000000000, 0.405423760000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.034688140000000, 0.000000000000000, 0.947776250000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.309722870000000, 0.000000000000000, 0.025599320000000 ] mass: 14.006700 reduced_to: 12 - symbol: N # 13 coordinates: [ 0.190277130000000, 0.500000000000000, 0.974400680000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.465311860000000, 0.500000000000000, 0.052223750000000 ] mass: 14.006700 reduced_to: 14 - symbol: N # 15 coordinates: [ 0.645801210000000, 0.500000000000000, 0.594576240000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 16 coordinates: [ 0.854198790000000, 0.000000000000000, 0.405423760000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 17 coordinates: [ 0.534688140000000, 0.500000000000000, 0.947776250000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 18 coordinates: [ 0.809722870000000, 0.500000000000000, 0.025599320000000 ] mass: 14.006700 reduced_to: 12 - symbol: N # 19 coordinates: [ 0.690277130000000, 0.000000000000000, 0.974400680000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 20 coordinates: [ 0.965311860000000, 0.000000000000000, 0.052223750000000 ] mass: 14.006700 reduced_to: 14supercell: lattice: - [ 13.783760300000001, 0.000000000000000, -0.027906390000000 ] # a - [ 0.000000000000000, 11.691868740000000, 0.000000000000000 ] # b - [ -3.432478040000000, 0.000000000000000, 12.501732020000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.105475910000000, 0.166666666666667, 0.155907720000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.105475910000000, 0.500000000000000, 0.155907720000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.105475910000000, 0.833333333333333, 0.155907720000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.105475910000000, 0.166666666666667, 0.655907720000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.105475910000000, 0.500000000000000, 0.655907720000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.105475910000000, 0.833333333333333, 0.655907720000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.394524090000000, 0.000000000000000, 0.344092280000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.394524090000000, 0.333333333333333, 0.344092280000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 9 coordinates: [ 0.394524090000000, 0.666666666666667, 0.344092280000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 10 coordinates: [ 0.394524090000000, 0.000000000000000, 0.844092280000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 11 coordinates: [ 0.394524090000000, 0.333333333333333, 0.844092280000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 12 coordinates: [ 0.394524090000000, 0.666666666666667, 0.844092280000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 13 coordinates: [ 0.605475910000000, 0.000000000000000, 0.155907720000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 14 coordinates: [ 0.605475910000000, 0.333333333333333, 0.155907720000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 15 coordinates: [ 0.605475910000000, 0.666666666666667, 0.155907720000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 16 coordinates: [ 0.605475910000000, 0.000000000000000, 0.655907720000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 17 coordinates: [ 0.605475910000000, 0.333333333333333, 0.655907720000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 18 coordinates: [ 0.605475910000000, 0.666666666666667, 0.655907720000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 19 coordinates: [ 0.894524090000000, 0.166666666666667, 0.344092280000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 20 coordinates: [ 0.894524090000000, 0.500000000000000, 0.344092280000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 21 coordinates: [ 0.894524090000000, 0.833333333333333, 0.344092280000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 22 coordinates: [ 0.894524090000000, 0.166666666666667, 0.844092280000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 23 coordinates: [ 0.894524090000000, 0.500000000000000, 0.844092280000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 24 coordinates: [ 0.894524090000000, 0.833333333333333, 0.844092280000000 ] mass: 137.327000 reduced_to: 7 - symbol: W # 25 coordinates: [ 0.339377190000000, 0.166666666666667, 0.060827860000000 ] mass: 183.840000 reduced_to: 25 - symbol: W # 26 coordinates: [ 0.339377190000000, 0.500000000000000, 0.060827860000000 ] mass: 183.840000 reduced_to: 25 - symbol: W # 27 coordinates: [ 0.339377190000000, 0.833333333333333, 0.060827860000000 ] mass: 183.840000 reduced_to: 25 - symbol: W # 28 coordinates: [ 0.339377190000000, 0.166666666666667, 0.560827860000000 ] mass: 183.840000 reduced_to: 25 - symbol: W # 29 coordinates: [ 0.339377190000000, 0.500000000000000, 0.560827860000000 ] mass: 183.840000 reduced_to: 25 - symbol: W # 30 coordinates: [ 0.339377190000000, 0.833333333333333, 0.560827860000000 ] mass: 183.840000 reduced_to: 25 - symbol: W # 31 coordinates: [ 0.160622810000000, 0.000000000000000, 0.439172140000000 ] mass: 183.840000 reduced_to: 31 - symbol: W # 32 coordinates: [ 0.160622810000000, 0.333333333333333, 0.439172140000000 ] mass: 183.840000 reduced_to: 31 - symbol: W # 33 coordinates: [ 0.160622810000000, 0.666666666666667, 0.439172140000000 ] mass: 183.840000 reduced_to: 31 - symbol: W # 34 coordinates: [ 0.160622810000000, 0.000000000000000, 0.939172140000000 ] mass: 183.840000 reduced_to: 31 - symbol: W # 35 coordinates: [ 0.160622810000000, 0.333333333333333, 0.939172140000000 ] mass: 183.840000 reduced_to: 31 - symbol: W # 36 coordinates: [ 0.160622810000000, 0.666666666666667, 0.939172140000000 ] mass: 183.840000 reduced_to: 31 - symbol: W # 37 coordinates: [ 0.839377190000000, 0.000000000000000, 0.060827860000000 ] mass: 183.840000 reduced_to: 25 - symbol: W # 38 coordinates: [ 0.839377190000000, 0.333333333333333, 0.060827860000000 ] mass: 183.840000 reduced_to: 25 - symbol: W # 39 coordinates: [ 0.839377190000000, 0.666666666666667, 0.060827860000000 ] mass: 183.840000 reduced_to: 25 - symbol: W # 40 coordinates: [ 0.839377190000000, 0.000000000000000, 0.560827860000000 ] mass: 183.840000 reduced_to: 25 - symbol: W # 41 coordinates: [ 0.839377190000000, 0.333333333333333, 0.560827860000000 ] mass: 183.840000 reduced_to: 25 - symbol: W # 42 coordinates: [ 0.839377190000000, 0.666666666666667, 0.560827860000000 ] mass: 183.840000 reduced_to: 25 - symbol: W # 43 coordinates: [ 0.660622810000000, 0.166666666666667, 0.439172140000000 ] mass: 183.840000 reduced_to: 31 - symbol: W # 44 coordinates: [ 0.660622810000000, 0.500000000000000, 0.439172140000000 ] mass: 183.840000 reduced_to: 31 - symbol: W # 45 coordinates: [ 0.660622810000000, 0.833333333333333, 0.439172140000000 ] mass: 183.840000 reduced_to: 31 - symbol: W # 46 coordinates: [ 0.660622810000000, 0.166666666666667, 0.939172140000000 ] mass: 183.840000 reduced_to: 31 - symbol: W # 47 coordinates: [ 0.660622810000000, 0.500000000000000, 0.939172140000000 ] mass: 183.840000 reduced_to: 31 - symbol: W # 48 coordinates: [ 0.660622810000000, 0.833333333333333, 0.939172140000000 ] mass: 183.840000 reduced_to: 31 - symbol: N # 49 coordinates: [ 0.145801210000000, 0.000000000000000, 0.297288120000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 50 coordinates: [ 0.145801210000000, 0.333333333333333, 0.297288120000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 51 coordinates: [ 0.145801210000000, 0.666666666666667, 0.297288120000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 52 coordinates: [ 0.145801210000000, 0.000000000000000, 0.797288120000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 53 coordinates: [ 0.145801210000000, 0.333333333333333, 0.797288120000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 54 coordinates: [ 0.145801210000000, 0.666666666666667, 0.797288120000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 55 coordinates: [ 0.354198790000000, 0.166666666666667, 0.202711880000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 56 coordinates: [ 0.354198790000000, 0.500000000000000, 0.202711880000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 57 coordinates: [ 0.354198790000000, 0.833333333333333, 0.202711880000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 58 coordinates: [ 0.354198790000000, 0.166666666666667, 0.702711880000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 59 coordinates: [ 0.354198790000000, 0.500000000000000, 0.702711880000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 60 coordinates: [ 0.354198790000000, 0.833333333333333, 0.702711880000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 61 coordinates: [ 0.034688140000000, 0.000000000000000, 0.473888125000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 62 coordinates: [ 0.034688140000000, 0.333333333333333, 0.473888125000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 63 coordinates: [ 0.034688140000000, 0.666666666666667, 0.473888125000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 64 coordinates: [ 0.034688140000000, 0.000000000000000, 0.973888125000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 65 coordinates: [ 0.034688140000000, 0.333333333333333, 0.973888125000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 66 coordinates: [ 0.034688140000000, 0.666666666666667, 0.973888125000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 67 coordinates: [ 0.309722870000000, 0.000000000000000, 0.012799660000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 68 coordinates: [ 0.309722870000000, 0.333333333333333, 0.012799660000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 69 coordinates: [ 0.309722870000000, 0.666666666666667, 0.012799660000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 70 coordinates: [ 0.309722870000000, 0.000000000000000, 0.512799660000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 71 coordinates: [ 0.309722870000000, 0.333333333333333, 0.512799660000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 72 coordinates: [ 0.309722870000000, 0.666666666666667, 0.512799660000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 73 coordinates: [ 0.190277130000000, 0.166666666666667, 0.487200340000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 74 coordinates: [ 0.190277130000000, 0.500000000000000, 0.487200340000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 75 coordinates: [ 0.190277130000000, 0.833333333333333, 0.487200340000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 76 coordinates: [ 0.190277130000000, 0.166666666666667, 0.987200340000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 77 coordinates: [ 0.190277130000000, 0.500000000000000, 0.987200340000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 78 coordinates: [ 0.190277130000000, 0.833333333333333, 0.987200340000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 79 coordinates: [ 0.465311860000000, 0.166666666666667, 0.026111875000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 80 coordinates: [ 0.465311860000000, 0.500000000000000, 0.026111875000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 81 coordinates: [ 0.465311860000000, 0.833333333333333, 0.026111875000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 82 coordinates: [ 0.465311860000000, 0.166666666666667, 0.526111875000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 83 coordinates: [ 0.465311860000000, 0.500000000000000, 0.526111875000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 84 coordinates: [ 0.465311860000000, 0.833333333333333, 0.526111875000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 85 coordinates: [ 0.645801210000000, 0.166666666666667, 0.297288120000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 86 coordinates: [ 0.645801210000000, 0.500000000000000, 0.297288120000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 87 coordinates: [ 0.645801210000000, 0.833333333333333, 0.297288120000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 88 coordinates: [ 0.645801210000000, 0.166666666666667, 0.797288120000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 89 coordinates: [ 0.645801210000000, 0.500000000000000, 0.797288120000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 90 coordinates: [ 0.645801210000000, 0.833333333333333, 0.797288120000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 91 coordinates: [ 0.854198790000000, 0.000000000000000, 0.202711880000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 92 coordinates: [ 0.854198790000000, 0.333333333333333, 0.202711880000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 93 coordinates: [ 0.854198790000000, 0.666666666666667, 0.202711880000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 94 coordinates: [ 0.854198790000000, 0.000000000000000, 0.702711880000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 95 coordinates: [ 0.854198790000000, 0.333333333333333, 0.702711880000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 96 coordinates: [ 0.854198790000000, 0.666666666666667, 0.702711880000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 97 coordinates: [ 0.534688140000000, 0.166666666666667, 0.473888125000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 98 coordinates: [ 0.534688140000000, 0.500000000000000, 0.473888125000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 99 coordinates: [ 0.534688140000000, 0.833333333333333, 0.473888125000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 100 coordinates: [ 0.534688140000000, 0.166666666666667, 0.973888125000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 101 coordinates: [ 0.534688140000000, 0.500000000000000, 0.973888125000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 102 coordinates: [ 0.534688140000000, 0.833333333333333, 0.973888125000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 103 coordinates: [ 0.809722870000000, 0.166666666666667, 0.012799660000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 104 coordinates: [ 0.809722870000000, 0.500000000000000, 0.012799660000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 105 coordinates: [ 0.809722870000000, 0.833333333333333, 0.012799660000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 106 coordinates: [ 0.809722870000000, 0.166666666666667, 0.512799660000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 107 coordinates: [ 0.809722870000000, 0.500000000000000, 0.512799660000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 108 coordinates: [ 0.809722870000000, 0.833333333333333, 0.512799660000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 109 coordinates: [ 0.690277130000000, 0.000000000000000, 0.487200340000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 110 coordinates: [ 0.690277130000000, 0.333333333333333, 0.487200340000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 111 coordinates: [ 0.690277130000000, 0.666666666666667, 0.487200340000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 112 coordinates: [ 0.690277130000000, 0.000000000000000, 0.987200340000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 113 coordinates: [ 0.690277130000000, 0.333333333333333, 0.987200340000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 114 coordinates: [ 0.690277130000000, 0.666666666666667, 0.987200340000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 115 coordinates: [ 0.965311860000000, 0.000000000000000, 0.026111875000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 116 coordinates: [ 0.965311860000000, 0.333333333333333, 0.026111875000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 117 coordinates: [ 0.965311860000000, 0.666666666666667, 0.026111875000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 118 coordinates: [ 0.965311860000000, 0.000000000000000, 0.526111875000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 119 coordinates: [ 0.965311860000000, 0.333333333333333, 0.526111875000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 120 coordinates: [ 0.965311860000000, 0.666666666666667, 0.526111875000000 ] mass: 14.006700 reduced_to: 79born_effective_charge:- # 1 (Ba) - [ 2.238023080000000, 0.000000000000000, -0.174314730000000 ] - [ -0.000000000000000, 2.782334350000000, -0.000000000000000 ] - [ 0.018561350000000, -0.000000000000000, 3.892517640000000 ]- # 2 (Ba) - [ 2.238023080000000, 0.000000000000000, -0.174314730000000 ] - [ -0.000000000000000, 2.782334350000000, -0.000000000000000 ] - [ 0.018561350000000, -0.000000000000000, 3.892517640000000 ]- # 3 (W) - [ 8.208533220000000, -0.000000000000000, 0.630157620000000 ] - [ 0.000000000000000, 6.290943770000000, 0.000000000000000 ] - 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