# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3c20ce22-e0b3-4ddc-9273-fcbab711deb3/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 Ba2MnSe3 / Pnma (62) / materials id 18513](https://mdr.nims.go.jp/datasets/9a6f7e95-802f-4b77-8dcb-ae3126daf360) ## 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, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.876258600000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.308792150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.255171919999999 ] # c points: - symbol: Mn # 1 coordinates: [ 0.635027590000000, 0.250000000000000, 0.134692250000000 ] mass: 54.938045 - symbol: Mn # 2 coordinates: [ 0.864972410000000, 0.750000000000000, 0.634692250000000 ] mass: 54.938045 - symbol: Mn # 3 coordinates: [ 0.135027590000000, 0.250000000000000, 0.365307750000000 ] mass: 54.938045 - symbol: Mn # 4 coordinates: [ 0.364972410000000, 0.750000000000000, 0.865307750000000 ] mass: 54.938045 - symbol: Se # 5 coordinates: [ 0.636066640000000, 0.750000000000000, 0.566399670000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.363933360000000, 0.250000000000000, 0.433600330000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.136066640000000, 0.750000000000000, 0.933600330000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.863933360000000, 0.250000000000000, 0.066399670000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.538995370000000, 0.750000000000000, 0.110910980000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.961004630000000, 0.250000000000000, 0.610910980000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.038995370000000, 0.750000000000000, 0.389089020000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.461004630000000, 0.250000000000000, 0.889089020000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.674394160000000, 0.250000000000000, 0.269531340000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.325605840000000, 0.750000000000000, 0.730468660000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.174394160000000, 0.250000000000000, 0.230468660000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.825605840000000, 0.750000000000000, 0.769531340000000 ] mass: 78.960000 - symbol: Ba # 17 coordinates: [ 0.735842370000000, 0.750000000000000, 0.950564580000000 ] mass: 137.327000 - symbol: Ba # 18 coordinates: [ 0.264157630000000, 0.250000000000000, 0.049435420000000 ] mass: 137.327000 - symbol: Ba # 19 coordinates: [ 0.235842370000000, 0.750000000000000, 0.549435420000000 ] mass: 137.327000 - symbol: Ba # 20 coordinates: [ 0.764157630000000, 0.250000000000000, 0.450564580000000 ] mass: 137.327000 - symbol: Ba # 21 coordinates: [ 0.911373470000000, 0.750000000000000, 0.207536410000000 ] mass: 137.327000 - symbol: Ba # 22 coordinates: [ 0.088626530000000, 0.250000000000000, 0.792463590000000 ] mass: 137.327000 - symbol: Ba # 23 coordinates: [ 0.411373470000000, 0.750000000000000, 0.292463590000000 ] mass: 137.327000 - symbol: Ba # 24 coordinates: [ 0.588626530000000, 0.250000000000000, 0.707536410000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.112660079551986, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.232083601433409, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.057953638748793 ] # c*unit_cell: lattice: - [ 8.876258600000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.308792150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.255171919999999 ] # c points: - symbol: Mn # 1 coordinates: [ 0.635027590000000, 0.250000000000000, 0.134692250000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 2 coordinates: [ 0.864972410000000, 0.750000000000000, 0.634692250000000 ] mass: 54.938045 reduced_to: 2 - symbol: Mn # 3 coordinates: [ 0.135027590000000, 0.250000000000000, 0.365307750000000 ] mass: 54.938045 reduced_to: 3 - symbol: Mn # 4 coordinates: [ 0.364972410000000, 0.750000000000000, 0.865307750000000 ] mass: 54.938045 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.636066640000000, 0.750000000000000, 0.566399670000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.363933360000000, 0.250000000000000, 0.433600330000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.136066640000000, 0.750000000000000, 0.933600330000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.863933360000000, 0.250000000000000, 0.066399670000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.538995370000000, 0.750000000000000, 0.110910980000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.961004630000000, 0.250000000000000, 0.610910980000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.038995370000000, 0.750000000000000, 0.389089020000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.461004630000000, 0.250000000000000, 0.889089020000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.674394160000000, 0.250000000000000, 0.269531340000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.325605840000000, 0.750000000000000, 0.730468660000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.174394160000000, 0.250000000000000, 0.230468660000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.825605840000000, 0.750000000000000, 0.769531340000000 ] mass: 78.960000 reduced_to: 16 - symbol: Ba # 17 coordinates: [ 0.735842370000000, 0.750000000000000, 0.950564580000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.264157630000000, 0.250000000000000, 0.049435420000000 ] mass: 137.327000 reduced_to: 18 - symbol: Ba # 19 coordinates: [ 0.235842370000000, 0.750000000000000, 0.549435420000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 20 coordinates: [ 0.764157630000000, 0.250000000000000, 0.450564580000000 ] mass: 137.327000 reduced_to: 20 - symbol: Ba # 21 coordinates: [ 0.911373470000000, 0.750000000000000, 0.207536410000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 22 coordinates: [ 0.088626530000000, 0.250000000000000, 0.792463590000000 ] mass: 137.327000 reduced_to: 22 - symbol: Ba # 23 coordinates: [ 0.411373470000000, 0.750000000000000, 0.292463590000000 ] mass: 137.327000 reduced_to: 23 - symbol: Ba # 24 coordinates: [ 0.588626530000000, 0.250000000000000, 0.707536410000000 ] mass: 137.327000 reduced_to: 24supercell: lattice: - [ 17.752517200000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.926376450000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.255171919999999 ] # c points: - symbol: Mn # 1 coordinates: [ 0.317513795000000, 0.083333333333333, 0.134692250000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 2 coordinates: [ 0.817513795000000, 0.083333333333333, 0.134692250000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 3 coordinates: [ 0.317513795000000, 0.416666666666667, 0.134692250000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 4 coordinates: [ 0.817513795000000, 0.416666666666667, 0.134692250000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 5 coordinates: [ 0.317513795000000, 0.750000000000000, 0.134692250000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 6 coordinates: [ 0.817513795000000, 0.750000000000000, 0.134692250000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 7 coordinates: [ 0.432486205000000, 0.250000000000000, 0.634692250000000 ] mass: 54.938045 reduced_to: 7 - symbol: Mn # 8 coordinates: [ 0.932486205000000, 0.250000000000000, 0.634692250000000 ] mass: 54.938045 reduced_to: 7 - symbol: Mn # 9 coordinates: [ 0.432486205000000, 0.583333333333333, 0.634692250000000 ] mass: 54.938045 reduced_to: 7 - symbol: Mn # 10 coordinates: [ 0.932486205000000, 0.583333333333333, 0.634692250000000 ] mass: 54.938045 reduced_to: 7 - symbol: Mn # 11 coordinates: [ 0.432486205000000, 0.916666666666667, 0.634692250000000 ] mass: 54.938045 reduced_to: 7 - symbol: Mn # 12 coordinates: [ 0.932486205000000, 0.916666666666667, 0.634692250000000 ] mass: 54.938045 reduced_to: 7 - symbol: Mn # 13 coordinates: [ 0.067513795000000, 0.083333333333333, 0.365307750000000 ] mass: 54.938045 reduced_to: 13 - symbol: Mn # 14 coordinates: [ 0.567513795000000, 0.083333333333333, 0.365307750000000 ] mass: 54.938045 reduced_to: 13 - symbol: Mn # 15 coordinates: [ 0.067513795000000, 0.416666666666667, 0.365307750000000 ] mass: 54.938045 reduced_to: 13 - symbol: Mn # 16 coordinates: [ 0.567513795000000, 0.416666666666667, 0.365307750000000 ] mass: 54.938045 reduced_to: 13 - symbol: Mn # 17 coordinates: [ 0.067513795000000, 0.750000000000000, 0.365307750000000 ] mass: 54.938045 reduced_to: 13 - symbol: Mn # 18 coordinates: [ 0.567513795000000, 0.750000000000000, 0.365307750000000 ] mass: 54.938045 reduced_to: 13 - symbol: Mn # 19 coordinates: [ 0.182486205000000, 0.250000000000000, 0.865307750000000 ] mass: 54.938045 reduced_to: 19 - symbol: Mn # 20 coordinates: [ 0.682486205000000, 0.250000000000000, 0.865307750000000 ] mass: 54.938045 reduced_to: 19 - symbol: Mn # 21 coordinates: [ 0.182486205000000, 0.583333333333333, 0.865307750000000 ] mass: 54.938045 reduced_to: 19 - symbol: Mn # 22 coordinates: [ 0.682486205000000, 0.583333333333333, 0.865307750000000 ] mass: 54.938045 reduced_to: 19 - symbol: Mn # 23 coordinates: [ 0.182486205000000, 0.916666666666667, 0.865307750000000 ] mass: 54.938045 reduced_to: 19 - symbol: Mn # 24 coordinates: [ 0.682486205000000, 0.916666666666667, 0.865307750000000 ] mass: 54.938045 reduced_to: 19 - symbol: Se # 25 coordinates: [ 0.318033320000000, 0.250000000000000, 0.566399670000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.818033320000000, 0.250000000000000, 0.566399670000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.318033320000000, 0.583333333333333, 0.566399670000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.818033320000000, 0.583333333333333, 0.566399670000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.318033320000000, 0.916666666666667, 0.566399670000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 30 coordinates: [ 0.818033320000000, 0.916666666666667, 0.566399670000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 31 coordinates: [ 0.181966680000000, 0.083333333333333, 0.433600330000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.681966680000000, 0.083333333333333, 0.433600330000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 33 coordinates: [ 0.181966680000000, 0.416666666666667, 0.433600330000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 34 coordinates: [ 0.681966680000000, 0.416666666666667, 0.433600330000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 35 coordinates: [ 0.181966680000000, 0.750000000000000, 0.433600330000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 36 coordinates: [ 0.681966680000000, 0.750000000000000, 0.433600330000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 37 coordinates: [ 0.068033320000000, 0.250000000000000, 0.933600330000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.568033320000000, 0.250000000000000, 0.933600330000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.068033320000000, 0.583333333333333, 0.933600330000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.568033320000000, 0.583333333333333, 0.933600330000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.068033320000000, 0.916666666666667, 0.933600330000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 42 coordinates: [ 0.568033320000000, 0.916666666666667, 0.933600330000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 43 coordinates: [ 0.431966680000000, 0.083333333333333, 0.066399670000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.931966680000000, 0.083333333333333, 0.066399670000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 45 coordinates: [ 0.431966680000000, 0.416666666666667, 0.066399670000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 46 coordinates: [ 0.931966680000000, 0.416666666666667, 0.066399670000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 47 coordinates: [ 0.431966680000000, 0.750000000000000, 0.066399670000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 48 coordinates: [ 0.931966680000000, 0.750000000000000, 0.066399670000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 49 coordinates: [ 0.269497685000000, 0.250000000000000, 0.110910980000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.769497685000000, 0.250000000000000, 0.110910980000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.269497685000000, 0.583333333333333, 0.110910980000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.769497685000000, 0.583333333333333, 0.110910980000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.269497685000000, 0.916666666666667, 0.110910980000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.769497685000000, 0.916666666666667, 0.110910980000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.480502315000000, 0.083333333333333, 0.610910980000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 56 coordinates: [ 0.980502315000000, 0.083333333333333, 0.610910980000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 57 coordinates: [ 0.480502315000000, 0.416666666666667, 0.610910980000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 58 coordinates: [ 0.980502315000000, 0.416666666666667, 0.610910980000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 59 coordinates: [ 0.480502315000000, 0.750000000000000, 0.610910980000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 60 coordinates: [ 0.980502315000000, 0.750000000000000, 0.610910980000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 61 coordinates: [ 0.019497685000000, 0.250000000000000, 0.389089020000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.519497685000000, 0.250000000000000, 0.389089020000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.019497685000000, 0.583333333333333, 0.389089020000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.519497685000000, 0.583333333333333, 0.389089020000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.019497685000000, 0.916666666666667, 0.389089020000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 66 coordinates: [ 0.519497685000000, 0.916666666666667, 0.389089020000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 67 coordinates: [ 0.230502315000000, 0.083333333333333, 0.889089020000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 68 coordinates: [ 0.730502315000000, 0.083333333333333, 0.889089020000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 69 coordinates: [ 0.230502315000000, 0.416666666666667, 0.889089020000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 70 coordinates: [ 0.730502315000000, 0.416666666666667, 0.889089020000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 71 coordinates: [ 0.230502315000000, 0.750000000000000, 0.889089020000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 72 coordinates: [ 0.730502315000000, 0.750000000000000, 0.889089020000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 73 coordinates: [ 0.337197080000000, 0.083333333333333, 0.269531340000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.837197080000000, 0.083333333333333, 0.269531340000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.337197080000000, 0.416666666666667, 0.269531340000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.837197080000000, 0.416666666666667, 0.269531340000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.337197080000000, 0.750000000000000, 0.269531340000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.837197080000000, 0.750000000000000, 0.269531340000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.162802920000000, 0.250000000000000, 0.730468660000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 80 coordinates: [ 0.662802920000000, 0.250000000000000, 0.730468660000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 81 coordinates: [ 0.162802920000000, 0.583333333333333, 0.730468660000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 82 coordinates: [ 0.662802920000000, 0.583333333333333, 0.730468660000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 83 coordinates: [ 0.162802920000000, 0.916666666666667, 0.730468660000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 84 coordinates: [ 0.662802920000000, 0.916666666666667, 0.730468660000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 85 coordinates: [ 0.087197080000000, 0.083333333333333, 0.230468660000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.587197080000000, 0.083333333333333, 0.230468660000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 87 coordinates: [ 0.087197080000000, 0.416666666666667, 0.230468660000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 88 coordinates: [ 0.587197080000000, 0.416666666666667, 0.230468660000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 89 coordinates: [ 0.087197080000000, 0.750000000000000, 0.230468660000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 90 coordinates: [ 0.587197080000000, 0.750000000000000, 0.230468660000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 91 coordinates: [ 0.412802920000000, 0.250000000000000, 0.769531340000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 92 coordinates: [ 0.912802920000000, 0.250000000000000, 0.769531340000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 93 coordinates: [ 0.412802920000000, 0.583333333333333, 0.769531340000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 94 coordinates: [ 0.912802920000000, 0.583333333333333, 0.769531340000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 95 coordinates: [ 0.412802920000000, 0.916666666666667, 0.769531340000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 96 coordinates: [ 0.912802920000000, 0.916666666666667, 0.769531340000000 ] mass: 78.960000 reduced_to: 91 - symbol: Ba # 97 coordinates: [ 0.367921185000000, 0.250000000000000, 0.950564580000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 98 coordinates: [ 0.867921185000000, 0.250000000000000, 0.950564580000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 99 coordinates: [ 0.367921185000000, 0.583333333333333, 0.950564580000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 100 coordinates: [ 0.867921185000000, 0.583333333333333, 0.950564580000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 101 coordinates: [ 0.367921185000000, 0.916666666666667, 0.950564580000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 102 coordinates: [ 0.867921185000000, 0.916666666666667, 0.950564580000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 103 coordinates: [ 0.132078815000000, 0.083333333333333, 0.049435420000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 104 coordinates: [ 0.632078815000000, 0.083333333333333, 0.049435420000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 105 coordinates: [ 0.132078815000000, 0.416666666666667, 0.049435420000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 106 coordinates: [ 0.632078815000000, 0.416666666666667, 0.049435420000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 107 coordinates: [ 0.132078815000000, 0.750000000000000, 0.049435420000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 108 coordinates: [ 0.632078815000000, 0.750000000000000, 0.049435420000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 109 coordinates: [ 0.117921185000000, 0.250000000000000, 0.549435420000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 110 coordinates: [ 0.617921185000000, 0.250000000000000, 0.549435420000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 111 coordinates: [ 0.117921185000000, 0.583333333333333, 0.549435420000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 112 coordinates: [ 0.617921185000000, 0.583333333333333, 0.549435420000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 113 coordinates: [ 0.117921185000000, 0.916666666666667, 0.549435420000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 114 coordinates: [ 0.617921185000000, 0.916666666666667, 0.549435420000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 115 coordinates: [ 0.382078815000000, 0.083333333333333, 0.450564580000000 ] mass: 137.327000 reduced_to: 115 - symbol: Ba # 116 coordinates: [ 0.882078815000000, 0.083333333333333, 0.450564580000000 ] mass: 137.327000 reduced_to: 115 - symbol: Ba # 117 coordinates: [ 0.382078815000000, 0.416666666666667, 0.450564580000000 ] mass: 137.327000 reduced_to: 115 - symbol: Ba # 118 coordinates: [ 0.882078815000000, 0.416666666666667, 0.450564580000000 ] mass: 137.327000 reduced_to: 115 - symbol: Ba # 119 coordinates: [ 0.382078815000000, 0.750000000000000, 0.450564580000000 ] mass: 137.327000 reduced_to: 115 - symbol: Ba # 120 coordinates: [ 0.882078815000000, 0.750000000000000, 0.450564580000000 ] mass: 137.327000 reduced_to: 115 - symbol: Ba # 121 coordinates: [ 0.455686735000000, 0.250000000000000, 0.207536410000000 ] mass: 137.327000 reduced_to: 121 - symbol: Ba # 122 coordinates: [ 0.955686735000000, 0.250000000000000, 0.207536410000000 ] mass: 137.327000 reduced_to: 121 - symbol: Ba # 123 coordinates: [ 0.455686735000000, 0.583333333333333, 0.207536410000000 ] mass: 137.327000 reduced_to: 121 - symbol: Ba # 124 coordinates: [ 0.955686735000000, 0.583333333333333, 0.207536410000000 ] mass: 137.327000 reduced_to: 121 - symbol: Ba # 125 coordinates: [ 0.455686735000000, 0.916666666666667, 0.207536410000000 ] mass: 137.327000 reduced_to: 121 - 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