# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c4846f92-5894-4b53-b102-e684602924bb/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 CuSe3I / R-3m (166) / materials id 29450](https://mdr.nims.go.jp/datasets/3ff4e4ea-8524-4a69-822a-f89a8a663661) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.935973040000007, 4.004485899999996, 4.690037316666661 ] # a - [ -6.935973039999993, 4.004485899999996, 4.690037316666661 ] # b - [ 0.000000000000006, -8.008971800000003, 4.690037316666661 ] # c points: - symbol: Cu # 1 coordinates: [ 0.601146320000000, 0.104414910000001, 0.104414920000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.104414920000000, 0.104414910000001, 0.601146320000000 ] mass: 63.546000 - symbol: Cu # 3 coordinates: [ 0.104414920000000, 0.601146310000001, 0.104414920000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.895585080000000, 0.398853690000002, 0.895585080000000 ] mass: 63.546000 - symbol: Cu # 5 coordinates: [ 0.398853680000000, 0.895585090000002, 0.895585080000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.895585080000000, 0.895585090000002, 0.398853680000000 ] mass: 63.546000 - symbol: Se # 7 coordinates: [ 0.120139140000000, 0.389446260000001, 0.389446260000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.389446260000000, 0.389446260000001, 0.120139140000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.389446260000000, 0.120139140000001, 0.389446260000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.610553740000000, 0.879860860000002, 0.610553740000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.879860860000000, 0.610553740000002, 0.610553740000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.610553740000000, 0.610553740000002, 0.879860860000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.862384310000000, 0.129026030000001, 0.129026030000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.129026030000000, 0.129026030000001, 0.862384310000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.129026030000000, 0.862384310000001, 0.129026030000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.870973970000000, 0.137615690000002, 0.870973970000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.137615690000000, 0.870973970000002, 0.870973970000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.870973970000000, 0.870973970000002, 0.137615690000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.551104700000000, 0.288539310000001, 0.288539290000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.288539290000000, 0.288539310000001, 0.551104700000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.288539290000000, 0.551104720000001, 0.288539290000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.711460710000000, 0.448895280000002, 0.711460710000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.448895300000000, 0.711460690000002, 0.711460710000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.711460710000000, 0.711460690000002, 0.448895300000000 ] mass: 78.960000 - symbol: I # 25 coordinates: [ 0.843488840000000, 0.156511160000001, 0.500000000000000 ] mass: 126.904470 - symbol: I # 26 coordinates: [ 0.156511160000000, 0.500000000000001, 0.843488840000000 ] mass: 126.904470 - symbol: I # 27 coordinates: [ 0.500000000000000, 0.843488840000002, 0.156511160000000 ] mass: 126.904470 - symbol: I # 28 coordinates: [ 0.156511160000000, 0.843488840000001, 0.500000000000000 ] mass: 126.904470 - symbol: I # 29 coordinates: [ 0.843488840000000, 0.500000000000002, 0.156511160000000 ] mass: 126.904470 - symbol: I # 30 coordinates: [ 0.500000000000000, 0.156511160000002, 0.843488840000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.072087938796256, 0.041619990887386, 0.071072639901774 ] # a* - [ -0.072087938796256, 0.041619990887386, 0.071072639901774 ] # b* - [ -0.000000000000000, -0.083239981774772, 0.071072639901774 ] # c*unit_cell: lattice: - [ 13.871946080000001, 0.000000000000000, 0.000000000000000 ] # a - [ -6.935973040000000, 12.013457700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.070111949999999 ] # c points: - symbol: Cu # 1 coordinates: [ 0.331154270000000, 0.165577130000000, 0.269992050000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.834422870000000, 0.668845730000000, 0.269992050000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.834422870000000, 0.165577130000000, 0.269992050000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.165577130000000, 0.834422870000000, 0.730007950000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.668845730000000, 0.834422870000000, 0.730007950000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.165577130000000, 0.331154270000000, 0.730007950000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.997820940000000, 0.498910460000000, 0.603325380000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 8 coordinates: [ 0.501089540000000, 0.002179060000000, 0.603325380000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 9 coordinates: [ 0.501089540000000, 0.498910460000000, 0.603325380000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 10 coordinates: [ 0.832243800000000, 0.167756200000000, 0.063341290000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 11 coordinates: [ 0.335512400000000, 0.167756200000000, 0.063341290000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 12 coordinates: [ 0.832243800000000, 0.664487600000000, 0.063341290000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 13 coordinates: [ 0.664487600000000, 0.832243800000000, 0.936658710000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 14 coordinates: [ 0.167756200000000, 0.335512400000000, 0.936658710000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 15 coordinates: [ 0.167756200000000, 0.832243800000000, 0.936658710000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 16 coordinates: [ 0.498910460000000, 0.501089540000000, 0.396674620000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 17 coordinates: [ 0.002179060000000, 0.501089540000000, 0.396674620000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 18 coordinates: [ 0.498910460000000, 0.997820940000000, 0.396674620000000 ] mass: 63.546000 reduced_to: 6 - symbol: Se # 19 coordinates: [ 0.820461920000000, 0.910230960000000, 0.299677220000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.089769040000000, 0.179538080000000, 0.299677220000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.089769040000000, 0.910230960000000, 0.299677220000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.910230960000000, 0.089769040000000, 0.700322780000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.179538080000000, 0.089769040000000, 0.700322780000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.910230960000000, 0.820461920000000, 0.700322780000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.488905520000000, 0.244452760000000, 0.373478790000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.755547240000000, 0.511094480000000, 0.373478790000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.755547240000000, 0.244452760000000, 0.373478790000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.244452760000000, 0.755547240000000, 0.626521210000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 29 coordinates: [ 0.511094480000000, 0.755547240000000, 0.626521210000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.244452760000000, 0.488905520000000, 0.626521210000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 31 coordinates: [ 0.175043600000000, 0.087521810000000, 0.376061100000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.912478190000000, 0.824956400000000, 0.376061100000000 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 33 coordinates: [ 0.912478190000000, 0.087521810000000, 0.376061100000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.087521810000000, 0.912478190000000, 0.623938900000000 ] mass: 78.960000 reduced_to: 34 - symbol: Se # 35 coordinates: [ 0.824956400000000, 0.912478190000000, 0.623938900000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.087521810000000, 0.175043600000000, 0.623938900000000 ] mass: 78.960000 reduced_to: 36 - symbol: Se # 37 coordinates: [ 0.487128580000000, 0.243564290000000, 0.633010560000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 38 coordinates: [ 0.756435710000000, 0.512871420000000, 0.633010560000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 39 coordinates: [ 0.756435710000000, 0.243564290000000, 0.633010560000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 40 coordinates: [ 0.576897620000000, 0.423102380000000, 0.033656110000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 41 coordinates: [ 0.846204750000000, 0.423102380000000, 0.033656110000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 42 coordinates: [ 0.576897620000000, 0.153795250000000, 0.033656110000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 43 coordinates: [ 0.155572180000000, 0.577786100000000, 0.706812130000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 44 coordinates: [ 0.422213900000000, 0.844427820000000, 0.706812130000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 45 coordinates: [ 0.422213900000000, 0.577786100000000, 0.706812130000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 46 coordinates: [ 0.911119430000000, 0.088880570000000, 0.959854540000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 47 coordinates: [ 0.177761150000000, 0.088880570000000, 0.959854540000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 48 coordinates: [ 0.911119430000000, 0.822238850000000, 0.959854540000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 49 coordinates: [ 0.841710270000000, 0.420855140000000, 0.709394440000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 50 coordinates: [ 0.579144860000000, 0.158289730000000, 0.709394440000000 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 51 coordinates: [ 0.579144860000000, 0.420855140000000, 0.709394440000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 52 coordinates: [ 0.754188470000000, 0.245811530000000, 0.957272230000000 ] mass: 78.960000 reduced_to: 34 - symbol: Se # 53 coordinates: [ 0.491623070000000, 0.245811530000000, 0.957272230000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 54 coordinates: [ 0.754188470000000, 0.508376930000000, 0.957272230000000 ] mass: 78.960000 reduced_to: 36 - symbol: Se # 55 coordinates: [ 0.153795250000000, 0.576897620000000, 0.966343890000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 56 coordinates: [ 0.423102380000000, 0.846204750000000, 0.966343890000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 57 coordinates: [ 0.423102380000000, 0.576897620000000, 0.966343890000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 58 coordinates: [ 0.243564290000000, 0.756435710000000, 0.366989440000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 59 coordinates: [ 0.512871420000000, 0.756435710000000, 0.366989440000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 60 coordinates: [ 0.243564290000000, 0.487128580000000, 0.366989440000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 61 coordinates: [ 0.822238850000000, 0.911119430000000, 0.040145460000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 62 coordinates: [ 0.088880570000000, 0.177761150000000, 0.040145460000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 63 coordinates: [ 0.088880570000000, 0.911119430000000, 0.040145460000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 64 coordinates: [ 0.577786100000000, 0.422213900000000, 0.293187870000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 65 coordinates: [ 0.844427820000000, 0.422213900000000, 0.293187870000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 66 coordinates: [ 0.577786100000000, 0.155572180000000, 0.293187870000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 67 coordinates: [ 0.508376930000000, 0.754188470000000, 0.042727770000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 68 coordinates: [ 0.245811530000000, 0.491623070000000, 0.042727770000000 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 69 coordinates: [ 0.245811530000000, 0.754188470000000, 0.042727770000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 70 coordinates: [ 0.420855140000000, 0.579144860000000, 0.290605560000000 ] mass: 78.960000 reduced_to: 34 - symbol: Se # 71 coordinates: [ 0.158289730000000, 0.579144860000000, 0.290605560000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 72 coordinates: [ 0.420855140000000, 0.841710270000000, 0.290605560000000 ] mass: 78.960000 reduced_to: 36 - symbol: I # 73 coordinates: [ 0.343488840000000, 0.000000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.656511160000000, 0.656511160000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 74 - symbol: I # 75 coordinates: [ 0.000000000000000, 0.343488840000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 75 - symbol: I # 76 coordinates: [ 0.656511160000000, 0.000000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 76 - symbol: I # 77 coordinates: [ 0.343488840000000, 0.343488840000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 78 coordinates: [ 0.000000000000000, 0.656511160000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 78 - symbol: I # 79 coordinates: [ 0.010155510000000, 0.333333330000000, 0.833333330000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 80 coordinates: [ 0.323177830000000, 0.989844490000000, 0.833333330000000 ] mass: 126.904470 reduced_to: 74 - symbol: I # 81 coordinates: [ 0.666666670000000, 0.676822170000000, 0.833333330000000 ] mass: 126.904470 reduced_to: 75 - symbol: I # 82 coordinates: [ 0.323177830000000, 0.333333330000000, 0.833333330000000 ] mass: 126.904470 reduced_to: 76 - symbol: I # 83 coordinates: [ 0.010155510000000, 0.676822170000000, 0.833333330000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 84 coordinates: [ 0.666666670000000, 0.989844490000000, 0.833333330000000 ] mass: 126.904470 reduced_to: 78 - symbol: I # 85 coordinates: [ 0.676822170000000, 0.666666670000000, 0.166666670000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 86 coordinates: [ 0.989844490000000, 0.323177830000000, 0.166666670000000 ] mass: 126.904470 reduced_to: 74 - symbol: I # 87 coordinates: [ 0.333333330000000, 0.010155510000000, 0.166666670000000 ] mass: 126.904470 reduced_to: 75 - symbol: I # 88 coordinates: [ 0.989844490000000, 0.666666670000000, 0.166666670000000 ] mass: 126.904470 reduced_to: 76 - symbol: I # 89 coordinates: [ 0.676822170000000, 0.010155510000000, 0.166666670000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 90 coordinates: [ 0.333333330000000, 0.323177830000000, 0.166666670000000 ] mass: 126.904470 reduced_to: 78supercell: lattice: - [ 13.871946080000001, 0.000000000000000, 0.000000000000000 ] # a - [ -6.935973040000000, 12.013457700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.070111949999999 ] # c points: - symbol: Cu # 1 coordinates: [ 0.331154270000000, 0.165577130000000, 0.269992050000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.834422870000000, 0.668845730000000, 0.269992050000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.834422870000000, 0.165577130000000, 0.269992050000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.165577130000000, 0.834422870000000, 0.730007950000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.668845730000000, 0.834422870000000, 0.730007950000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.165577130000000, 0.331154270000000, 0.730007950000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.997820940000000, 0.498910460000000, 0.603325380000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 8 coordinates: [ 0.501089540000000, 0.002179060000000, 0.603325380000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 9 coordinates: [ 0.501089540000000, 0.498910460000000, 0.603325380000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 10 coordinates: [ 0.832243800000000, 0.167756200000000, 0.063341290000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 11 coordinates: [ 0.335512400000000, 0.167756200000000, 0.063341290000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 12 coordinates: [ 0.832243800000000, 0.664487600000000, 0.063341290000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 13 coordinates: [ 0.664487600000000, 0.832243800000000, 0.936658710000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 14 coordinates: [ 0.167756200000000, 0.335512400000000, 0.936658710000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 15 coordinates: [ 0.167756200000000, 0.832243800000000, 0.936658710000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 16 coordinates: [ 0.498910460000000, 0.501089540000000, 0.396674620000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 17 coordinates: [ 0.002179060000000, 0.501089540000000, 0.396674620000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 18 coordinates: [ 0.498910460000000, 0.997820940000000, 0.396674620000000 ] mass: 63.546000 reduced_to: 6 - symbol: Se # 19 coordinates: [ 0.820461920000000, 0.910230960000000, 0.299677220000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.089769040000000, 0.179538080000000, 0.299677220000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.089769040000000, 0.910230960000000, 0.299677220000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.910230960000000, 0.089769040000000, 0.700322780000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.179538080000000, 0.089769040000000, 0.700322780000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.910230960000000, 0.820461920000000, 0.700322780000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.488905520000000, 0.244452760000000, 0.373478790000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.755547240000000, 0.511094480000000, 0.373478790000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.755547240000000, 0.244452760000000, 0.373478790000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.244452760000000, 0.755547240000000, 0.626521210000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 29 coordinates: [ 0.511094480000000, 0.755547240000000, 0.626521210000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.244452760000000, 0.488905520000000, 0.626521210000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 31 coordinates: [ 0.175043600000000, 0.087521810000000, 0.376061100000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.912478190000000, 0.824956400000000, 0.376061100000000 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 33 coordinates: [ 0.912478190000000, 0.087521810000000, 0.376061100000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.087521810000000, 0.912478190000000, 0.623938900000000 ] mass: 78.960000 reduced_to: 34 - symbol: Se # 35 coordinates: [ 0.824956400000000, 0.912478190000000, 0.623938900000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.087521810000000, 0.175043600000000, 0.623938900000000 ] mass: 78.960000 reduced_to: 36 - symbol: Se # 37 coordinates: [ 0.487128580000000, 0.243564290000000, 0.633010560000000 ] mass: 78.960000 reduced_to: 19 - 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