# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a0c0566e-88f8-4508-84fa-26f05a04d0cc/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 Ba(Si3N4)2 / Imm2 (44) / materials id 567771](https://mdr.nims.go.jp/datasets/59ed655a-0d11-4c07-8602-05732edea4d3) ## 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: "Imm2" number: 44 Hall_symbol: "I 2 -2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -3.971376280000000, 4.686891465000000, 2.420668315000000 ] # a - [ 3.971376280000000, -4.686891465000000, 2.420668315000000 ] # b - [ 3.971376280000000, 4.686891465000000, -2.420668315000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.831833730000000, 0.831833730000000, 0.000000000000000 ] mass: 137.327000 - symbol: Si # 2 coordinates: [ 0.508857860000000, 0.049664540000000, 0.862175060000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.187489480000000, 0.646682800000000, 0.137824940000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.187489480000000, 0.049664540000000, 0.540806680000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.508857860000000, 0.646682800000000, 0.459193320000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.726291170000000, 0.353960050000000, 0.372331120000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.981628930000000, 0.353960050000000, 0.627668880000000 ] mass: 28.085500 - symbol: N # 8 coordinates: [ 0.382370970000000, 0.699142100000000, 0.683228870000000 ] mass: 14.006700 - symbol: N # 9 coordinates: [ 0.901419800000000, 0.020595220000000, 0.520086080000000 ] mass: 14.006700 - symbol: N # 10 coordinates: [ 0.500509140000000, 0.381333720000000, 0.479913920000000 ] mass: 14.006700 - symbol: N # 11 coordinates: [ 0.288354710000000, 0.074659890000000, 0.786305180000000 ] mass: 14.006700 - symbol: N # 12 coordinates: [ 0.901419800000000, 0.381333720000000, 0.880824580000000 ] mass: 14.006700 - symbol: N # 13 coordinates: [ 0.500509140000000, 0.020595220000000, 0.119175420000000 ] mass: 14.006700 - symbol: N # 14 coordinates: [ 0.288354710000000, 0.502049530000000, 0.213694820000000 ] mass: 14.006700 - symbol: N # 15 coordinates: [ 0.015913230000000, 0.699142100000000, 0.316771130000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.106680516016600, 0.206554527483870 ] # a* - [ 0.125900938301419, 0.000000000000000, 0.206554527483870 ] # b* - [ 0.125900938301419, 0.106680516016600, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.942752560000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.373782930000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.841336630000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.331833730000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.831833730000000 ] mass: 137.327000 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.701490870000000, 0.160684190000000, 0.348173670000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.298509130000000, 0.839315810000000, 0.348173670000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.701490870000000, 0.839315810000000, 0.348173670000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.298509130000000, 0.160684190000000, 0.348173670000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.500000000000000, 0.872331120000000, 0.853960050000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.500000000000000, 0.127668880000000, 0.853960050000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.201490870000000, 0.660684190000000, 0.848173670000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 10 coordinates: [ 0.798509130000000, 0.339315810000000, 0.848173670000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 11 coordinates: [ 0.201490870000000, 0.339315810000000, 0.848173670000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 12 coordinates: [ 0.798509130000000, 0.660684190000000, 0.848173670000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 13 coordinates: [ 0.000000000000000, 0.372331120000000, 0.353960050000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 14 coordinates: [ 0.000000000000000, 0.627668880000000, 0.353960050000000 ] mass: 28.085500 reduced_to: 8 - symbol: N # 15 coordinates: [ 0.500000000000000, 0.183228870000000, 0.199142100000000 ] mass: 14.006700 reduced_to: 15 - symbol: N # 16 coordinates: [ 0.319630750000000, 0.200455330000000, 0.700964470000000 ] mass: 14.006700 reduced_to: 16 - symbol: N # 17 coordinates: [ 0.680369250000000, 0.799544670000000, 0.700964470000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.786305180000000, 0.000000000000000, 0.288354710000000 ] mass: 14.006700 reduced_to: 18 - symbol: N # 19 coordinates: [ 0.680369250000000, 0.200455330000000, 0.700964470000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 20 coordinates: [ 0.319630750000000, 0.799544670000000, 0.700964470000000 ] mass: 14.006700 reduced_to: 20 - symbol: N # 21 coordinates: [ 0.213694820000000, 0.000000000000000, 0.288354710000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 22 coordinates: [ 0.500000000000000, 0.816771130000000, 0.199142100000000 ] mass: 14.006700 reduced_to: 22 - symbol: N # 23 coordinates: [ 0.000000000000000, 0.683228870000000, 0.699142100000000 ] mass: 14.006700 reduced_to: 15 - symbol: N # 24 coordinates: [ 0.819630750000000, 0.700455330000000, 0.200964470000000 ] mass: 14.006700 reduced_to: 16 - symbol: N # 25 coordinates: [ 0.180369250000000, 0.299544670000000, 0.200964470000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 26 coordinates: [ 0.286305180000000, 0.500000000000000, 0.788354710000000 ] mass: 14.006700 reduced_to: 18 - symbol: N # 27 coordinates: [ 0.180369250000000, 0.700455330000000, 0.200964470000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 28 coordinates: [ 0.819630750000000, 0.299544670000000, 0.200964470000000 ] mass: 14.006700 reduced_to: 20 - symbol: N # 29 coordinates: [ 0.713694820000000, 0.500000000000000, 0.788354710000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 30 coordinates: [ 0.000000000000000, 0.316771130000000, 0.699142100000000 ] mass: 14.006700 reduced_to: 22supercell: lattice: - [ 15.885505119999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.373782930000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.682673260000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.250000000000000, 0.500000000000000, 0.165916865000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.750000000000000, 0.500000000000000, 0.165916865000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.665916865000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.665916865000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.415916865000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.415916865000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.915916865000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.915916865000000 ] mass: 137.327000 reduced_to: 1 - symbol: Si # 9 coordinates: [ 0.350745435000000, 0.160684190000000, 0.174086835000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.850745435000000, 0.160684190000000, 0.174086835000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.350745435000000, 0.160684190000000, 0.674086835000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 12 coordinates: [ 0.850745435000000, 0.160684190000000, 0.674086835000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 13 coordinates: [ 0.149254565000000, 0.839315810000000, 0.174086835000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.649254565000000, 0.839315810000000, 0.174086835000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.149254565000000, 0.839315810000000, 0.674086835000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 16 coordinates: [ 0.649254565000000, 0.839315810000000, 0.674086835000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 17 coordinates: [ 0.350745435000000, 0.839315810000000, 0.174086835000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.850745435000000, 0.839315810000000, 0.174086835000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.350745435000000, 0.839315810000000, 0.674086835000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 20 coordinates: [ 0.850745435000000, 0.839315810000000, 0.674086835000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 21 coordinates: [ 0.149254565000000, 0.160684190000000, 0.174086835000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.649254565000000, 0.160684190000000, 0.174086835000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 23 coordinates: [ 0.149254565000000, 0.160684190000000, 0.674086835000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 24 coordinates: [ 0.649254565000000, 0.160684190000000, 0.674086835000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 25 coordinates: [ 0.250000000000000, 0.872331120000000, 0.426980025000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.750000000000000, 0.872331120000000, 0.426980025000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.250000000000000, 0.872331120000000, 0.926980025000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 28 coordinates: [ 0.750000000000000, 0.872331120000000, 0.926980025000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 29 coordinates: [ 0.250000000000000, 0.127668880000000, 0.426980025000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.750000000000000, 0.127668880000000, 0.426980025000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 31 coordinates: [ 0.250000000000000, 0.127668880000000, 0.926980025000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 32 coordinates: [ 0.750000000000000, 0.127668880000000, 0.926980025000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 33 coordinates: [ 0.100745435000000, 0.660684190000000, 0.424086835000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 34 coordinates: [ 0.600745435000000, 0.660684190000000, 0.424086835000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 35 coordinates: [ 0.100745435000000, 0.660684190000000, 0.924086835000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 36 coordinates: [ 0.600745435000000, 0.660684190000000, 0.924086835000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 37 coordinates: [ 0.399254565000000, 0.339315810000000, 0.424086835000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 38 coordinates: [ 0.899254565000000, 0.339315810000000, 0.424086835000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 39 coordinates: [ 0.399254565000000, 0.339315810000000, 0.924086835000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 40 coordinates: [ 0.899254565000000, 0.339315810000000, 0.924086835000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 41 coordinates: [ 0.100745435000000, 0.339315810000000, 0.424086835000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 42 coordinates: [ 0.600745435000000, 0.339315810000000, 0.424086835000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 43 coordinates: [ 0.100745435000000, 0.339315810000000, 0.924086835000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 44 coordinates: [ 0.600745435000000, 0.339315810000000, 0.924086835000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 45 coordinates: [ 0.399254565000000, 0.660684190000000, 0.424086835000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 46 coordinates: [ 0.899254565000000, 0.660684190000000, 0.424086835000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 47 coordinates: [ 0.399254565000000, 0.660684190000000, 0.924086835000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 48 coordinates: [ 0.899254565000000, 0.660684190000000, 0.924086835000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 49 coordinates: [ 0.000000000000000, 0.372331120000000, 0.176980025000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 50 coordinates: [ 0.500000000000000, 0.372331120000000, 0.176980025000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 51 coordinates: [ 0.000000000000000, 0.372331120000000, 0.676980025000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 52 coordinates: [ 0.500000000000000, 0.372331120000000, 0.676980025000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 53 coordinates: [ 0.000000000000000, 0.627668880000000, 0.176980025000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 54 coordinates: [ 0.500000000000000, 0.627668880000000, 0.176980025000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 55 coordinates: [ 0.000000000000000, 0.627668880000000, 0.676980025000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 56 coordinates: [ 0.500000000000000, 0.627668880000000, 0.676980025000000 ] mass: 28.085500 reduced_to: 29 - symbol: N # 57 coordinates: [ 0.250000000000000, 0.183228870000000, 0.099571050000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 58 coordinates: [ 0.750000000000000, 0.183228870000000, 0.099571050000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 59 coordinates: [ 0.250000000000000, 0.183228870000000, 0.599571050000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 60 coordinates: [ 0.750000000000000, 0.183228870000000, 0.599571050000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 61 coordinates: [ 0.159815375000000, 0.200455330000000, 0.350482235000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 62 coordinates: [ 0.659815375000000, 0.200455330000000, 0.350482235000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 63 coordinates: [ 0.159815375000000, 0.200455330000000, 0.850482235000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 64 coordinates: [ 0.659815375000000, 0.200455330000000, 0.850482235000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 65 coordinates: [ 0.340184625000000, 0.799544670000000, 0.350482235000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 66 coordinates: [ 0.840184625000000, 0.799544670000000, 0.350482235000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 67 coordinates: [ 0.340184625000000, 0.799544670000000, 0.850482235000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 68 coordinates: [ 0.840184625000000, 0.799544670000000, 0.850482235000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 69 coordinates: [ 0.393152590000000, 0.000000000000000, 0.144177355000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 70 coordinates: [ 0.893152590000000, 0.000000000000000, 0.144177355000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 71 coordinates: [ 0.393152590000000, 0.000000000000000, 0.644177355000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 72 coordinates: [ 0.893152590000000, 0.000000000000000, 0.644177355000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 73 coordinates: [ 0.340184625000000, 0.200455330000000, 0.350482235000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 74 coordinates: [ 0.840184625000000, 0.200455330000000, 0.350482235000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 75 coordinates: [ 0.340184625000000, 0.200455330000000, 0.850482235000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 76 coordinates: [ 0.840184625000000, 0.200455330000000, 0.850482235000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 77 coordinates: [ 0.159815375000000, 0.799544670000000, 0.350482235000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 78 coordinates: [ 0.659815375000000, 0.799544670000000, 0.350482235000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 79 coordinates: [ 0.159815375000000, 0.799544670000000, 0.850482235000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 80 coordinates: [ 0.659815375000000, 0.799544670000000, 0.850482235000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 81 coordinates: [ 0.106847410000000, 0.000000000000000, 0.144177355000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 82 coordinates: [ 0.606847410000000, 0.000000000000000, 0.144177355000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 83 coordinates: [ 0.106847410000000, 0.000000000000000, 0.644177355000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 84 coordinates: [ 0.606847410000000, 0.000000000000000, 0.644177355000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 85 coordinates: [ 0.250000000000000, 0.816771130000000, 0.099571050000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 86 coordinates: [ 0.750000000000000, 0.816771130000000, 0.099571050000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 87 coordinates: [ 0.250000000000000, 0.816771130000000, 0.599571050000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 88 coordinates: [ 0.750000000000000, 0.816771130000000, 0.599571050000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 89 coordinates: [ 0.000000000000000, 0.683228870000000, 0.349571050000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 90 coordinates: [ 0.500000000000000, 0.683228870000000, 0.349571050000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 91 coordinates: [ 0.000000000000000, 0.683228870000000, 0.849571050000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 92 coordinates: [ 0.500000000000000, 0.683228870000000, 0.849571050000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 93 coordinates: [ 0.409815375000000, 0.700455330000000, 0.100482235000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 94 coordinates: [ 0.909815375000000, 0.700455330000000, 0.100482235000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 95 coordinates: [ 0.409815375000000, 0.700455330000000, 0.600482235000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 96 coordinates: [ 0.909815375000000, 0.700455330000000, 0.600482235000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 97 coordinates: [ 0.090184625000000, 0.299544670000000, 0.100482235000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 98 coordinates: [ 0.590184625000000, 0.299544670000000, 0.100482235000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 99 coordinates: [ 0.090184625000000, 0.299544670000000, 0.600482235000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 100 coordinates: [ 0.590184625000000, 0.299544670000000, 0.600482235000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 101 coordinates: [ 0.143152590000000, 0.500000000000000, 0.394177355000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 102 coordinates: [ 0.643152590000000, 0.500000000000000, 0.394177355000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 103 coordinates: [ 0.143152590000000, 0.500000000000000, 0.894177355000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 104 coordinates: [ 0.643152590000000, 0.500000000000000, 0.894177355000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 105 coordinates: [ 0.090184625000000, 0.700455330000000, 0.100482235000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 106 coordinates: [ 0.590184625000000, 0.700455330000000, 0.100482235000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 107 coordinates: [ 0.090184625000000, 0.700455330000000, 0.600482235000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 108 coordinates: [ 0.590184625000000, 0.700455330000000, 0.600482235000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 109 coordinates: [ 0.409815375000000, 0.299544670000000, 0.100482235000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 110 coordinates: [ 0.909815375000000, 0.299544670000000, 0.100482235000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 111 coordinates: [ 0.409815375000000, 0.299544670000000, 0.600482235000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 112 coordinates: [ 0.909815375000000, 0.299544670000000, 0.600482235000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 113 coordinates: [ 0.356847410000000, 0.500000000000000, 0.394177355000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 114 coordinates: [ 0.856847410000000, 0.500000000000000, 0.394177355000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 115 coordinates: [ 0.356847410000000, 0.500000000000000, 0.894177355000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 116 coordinates: [ 0.856847410000000, 0.500000000000000, 0.894177355000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 117 coordinates: [ 0.000000000000000, 0.316771130000000, 0.349571050000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 118 coordinates: [ 0.500000000000000, 0.316771130000000, 0.349571050000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 119 coordinates: [ 0.000000000000000, 0.316771130000000, 0.849571050000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 120 coordinates: [ 0.500000000000000, 0.316771130000000, 0.849571050000000 ] mass: 14.006700 reduced_to: 85born_effective_charge:- # 1 (Ba) - 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