# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ac9560ba-4290-46a2-9945-a2f0b45ea73b/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 TbCuPbSe3 / Pnma (62) / materials id 601286](https://mdr.nims.go.jp/datasets/f5a651de-1197-43f2-8a7a-277b21275972) ## 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: - [ 10.485986049999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.005938150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.380585030000001 ] # c points: - symbol: Tb # 1 coordinates: [ 0.980677410000000, 0.250000000000000, 0.757084880000000 ] mass: 158.925350 - symbol: Tb # 2 coordinates: [ 0.519322590000000, 0.750000000000000, 0.257084880000000 ] mass: 158.925350 - symbol: Tb # 3 coordinates: [ 0.480677410000000, 0.250000000000000, 0.742915120000000 ] mass: 158.925350 - symbol: Tb # 4 coordinates: [ 0.019322590000000, 0.750000000000000, 0.242915120000000 ] mass: 158.925350 - symbol: Cu # 5 coordinates: [ 0.236664940000000, 0.750000000000000, 0.720678490000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.263335060000000, 0.250000000000000, 0.220678490000000 ] mass: 63.546000 - symbol: Cu # 7 coordinates: [ 0.736664940000000, 0.750000000000000, 0.779321510000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.763335060000000, 0.250000000000000, 0.279321510000000 ] mass: 63.546000 - symbol: Pb # 9 coordinates: [ 0.223084590000000, 0.250000000000000, 0.505826720000000 ] mass: 207.200000 - symbol: Pb # 10 coordinates: [ 0.776915410000000, 0.750000000000000, 0.494173280000000 ] mass: 207.200000 - symbol: Pb # 11 coordinates: [ 0.276915410000000, 0.750000000000000, 0.005826720000000 ] mass: 207.200000 - symbol: Pb # 12 coordinates: [ 0.723084590000000, 0.250000000000000, 0.994173280000000 ] mass: 207.200000 - symbol: Se # 13 coordinates: [ 0.952354420000000, 0.250000000000000, 0.387181040000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.912769680000000, 0.750000000000000, 0.896530480000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.587230320000000, 0.250000000000000, 0.396530480000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.047645580000000, 0.750000000000000, 0.612818960000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.452354420000000, 0.250000000000000, 0.112818960000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.087230320000000, 0.250000000000000, 0.103469520000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.265332270000000, 0.750000000000000, 0.330034340000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.547645580000000, 0.750000000000000, 0.887181040000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.412769680000000, 0.750000000000000, 0.603469520000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.765332270000000, 0.750000000000000, 0.169965660000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.734667730000000, 0.250000000000000, 0.669965660000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.234667730000000, 0.250000000000000, 0.830034340000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.095365375772172, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.249629415771185, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.074735147809901 ] # c*unit_cell: lattice: - [ 10.485986049999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.005938150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.380585030000001 ] # c points: - symbol: Tb # 1 coordinates: [ 0.980677410000000, 0.250000000000000, 0.757084880000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.519322590000000, 0.750000000000000, 0.257084880000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 3 coordinates: [ 0.480677410000000, 0.250000000000000, 0.742915120000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.019322590000000, 0.750000000000000, 0.242915120000000 ] mass: 158.925350 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.236664940000000, 0.750000000000000, 0.720678490000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.263335060000000, 0.250000000000000, 0.220678490000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.736664940000000, 0.750000000000000, 0.779321510000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.763335060000000, 0.250000000000000, 0.279321510000000 ] mass: 63.546000 reduced_to: 8 - symbol: Pb # 9 coordinates: [ 0.223084590000000, 0.250000000000000, 0.505826720000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.776915410000000, 0.750000000000000, 0.494173280000000 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 11 coordinates: [ 0.276915410000000, 0.750000000000000, 0.005826720000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 12 coordinates: [ 0.723084590000000, 0.250000000000000, 0.994173280000000 ] mass: 207.200000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.952354420000000, 0.250000000000000, 0.387181040000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.912769680000000, 0.750000000000000, 0.896530480000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.587230320000000, 0.250000000000000, 0.396530480000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.047645580000000, 0.750000000000000, 0.612818960000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.452354420000000, 0.250000000000000, 0.112818960000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.087230320000000, 0.250000000000000, 0.103469520000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.265332270000000, 0.750000000000000, 0.330034340000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.547645580000000, 0.750000000000000, 0.887181040000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.412769680000000, 0.750000000000000, 0.603469520000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.765332270000000, 0.750000000000000, 0.169965660000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.734667730000000, 0.250000000000000, 0.669965660000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.234667730000000, 0.250000000000000, 0.830034340000000 ] mass: 78.960000 reduced_to: 24supercell: lattice: - [ 20.971972099999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.017814450000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.380585030000001 ] # c points: - symbol: Tb # 1 coordinates: [ 0.490338705000000, 0.083333333333333, 0.757084880000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.990338705000000, 0.083333333333333, 0.757084880000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 3 coordinates: [ 0.490338705000000, 0.416666666666667, 0.757084880000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 4 coordinates: [ 0.990338705000000, 0.416666666666667, 0.757084880000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 5 coordinates: [ 0.490338705000000, 0.750000000000000, 0.757084880000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 6 coordinates: [ 0.990338705000000, 0.750000000000000, 0.757084880000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 7 coordinates: [ 0.259661295000000, 0.250000000000000, 0.257084880000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 8 coordinates: [ 0.759661295000000, 0.250000000000000, 0.257084880000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 9 coordinates: [ 0.259661295000000, 0.583333333333333, 0.257084880000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 10 coordinates: [ 0.759661295000000, 0.583333333333333, 0.257084880000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 11 coordinates: [ 0.259661295000000, 0.916666666666667, 0.257084880000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 12 coordinates: [ 0.759661295000000, 0.916666666666667, 0.257084880000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 13 coordinates: [ 0.240338705000000, 0.083333333333333, 0.742915120000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 14 coordinates: [ 0.740338705000000, 0.083333333333333, 0.742915120000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 15 coordinates: [ 0.240338705000000, 0.416666666666667, 0.742915120000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 16 coordinates: [ 0.740338705000000, 0.416666666666667, 0.742915120000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 17 coordinates: [ 0.240338705000000, 0.750000000000000, 0.742915120000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 18 coordinates: [ 0.740338705000000, 0.750000000000000, 0.742915120000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 19 coordinates: [ 0.009661295000000, 0.250000000000000, 0.242915120000000 ] mass: 158.925350 reduced_to: 19 - symbol: Tb # 20 coordinates: [ 0.509661295000000, 0.250000000000000, 0.242915120000000 ] mass: 158.925350 reduced_to: 19 - symbol: Tb # 21 coordinates: [ 0.009661295000000, 0.583333333333333, 0.242915120000000 ] mass: 158.925350 reduced_to: 19 - symbol: Tb # 22 coordinates: [ 0.509661295000000, 0.583333333333333, 0.242915120000000 ] mass: 158.925350 reduced_to: 19 - symbol: Tb # 23 coordinates: [ 0.009661295000000, 0.916666666666667, 0.242915120000000 ] mass: 158.925350 reduced_to: 19 - symbol: Tb # 24 coordinates: [ 0.509661295000000, 0.916666666666667, 0.242915120000000 ] mass: 158.925350 reduced_to: 19 - symbol: Cu # 25 coordinates: [ 0.118332470000000, 0.250000000000000, 0.720678490000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.618332470000000, 0.250000000000000, 0.720678490000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 27 coordinates: [ 0.118332470000000, 0.583333333333333, 0.720678490000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 28 coordinates: [ 0.618332470000000, 0.583333333333333, 0.720678490000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 29 coordinates: [ 0.118332470000000, 0.916666666666667, 0.720678490000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 30 coordinates: [ 0.618332470000000, 0.916666666666667, 0.720678490000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 31 coordinates: [ 0.131667530000000, 0.083333333333333, 0.220678490000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 32 coordinates: [ 0.631667530000000, 0.083333333333333, 0.220678490000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 33 coordinates: [ 0.131667530000000, 0.416666666666667, 0.220678490000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 34 coordinates: [ 0.631667530000000, 0.416666666666667, 0.220678490000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 35 coordinates: [ 0.131667530000000, 0.750000000000000, 0.220678490000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 36 coordinates: [ 0.631667530000000, 0.750000000000000, 0.220678490000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 37 coordinates: [ 0.368332470000000, 0.250000000000000, 0.779321510000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.868332470000000, 0.250000000000000, 0.779321510000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 39 coordinates: [ 0.368332470000000, 0.583333333333333, 0.779321510000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 40 coordinates: [ 0.868332470000000, 0.583333333333333, 0.779321510000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 41 coordinates: [ 0.368332470000000, 0.916666666666667, 0.779321510000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 42 coordinates: [ 0.868332470000000, 0.916666666666667, 0.779321510000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 43 coordinates: [ 0.381667530000000, 0.083333333333333, 0.279321510000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 44 coordinates: [ 0.881667530000000, 0.083333333333333, 0.279321510000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 45 coordinates: [ 0.381667530000000, 0.416666666666667, 0.279321510000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 46 coordinates: [ 0.881667530000000, 0.416666666666667, 0.279321510000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 47 coordinates: [ 0.381667530000000, 0.750000000000000, 0.279321510000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 48 coordinates: [ 0.881667530000000, 0.750000000000000, 0.279321510000000 ] mass: 63.546000 reduced_to: 43 - symbol: Pb # 49 coordinates: [ 0.111542295000000, 0.083333333333333, 0.505826720000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 50 coordinates: [ 0.611542295000000, 0.083333333333333, 0.505826720000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 51 coordinates: [ 0.111542295000000, 0.416666666666667, 0.505826720000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 52 coordinates: [ 0.611542295000000, 0.416666666666667, 0.505826720000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 53 coordinates: [ 0.111542295000000, 0.750000000000000, 0.505826720000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 54 coordinates: [ 0.611542295000000, 0.750000000000000, 0.505826720000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 55 coordinates: [ 0.388457705000000, 0.250000000000000, 0.494173280000000 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 56 coordinates: [ 0.888457705000000, 0.250000000000000, 0.494173280000000 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 57 coordinates: [ 0.388457705000000, 0.583333333333333, 0.494173280000000 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 58 coordinates: [ 0.888457705000000, 0.583333333333333, 0.494173280000000 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 59 coordinates: [ 0.388457705000000, 0.916666666666667, 0.494173280000000 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 60 coordinates: [ 0.888457705000000, 0.916666666666667, 0.494173280000000 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 61 coordinates: [ 0.138457705000000, 0.250000000000000, 0.005826720000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 62 coordinates: [ 0.638457705000000, 0.250000000000000, 0.005826720000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 63 coordinates: [ 0.138457705000000, 0.583333333333333, 0.005826720000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 64 coordinates: [ 0.638457705000000, 0.583333333333333, 0.005826720000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 65 coordinates: [ 0.138457705000000, 0.916666666666667, 0.005826720000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 66 coordinates: [ 0.638457705000000, 0.916666666666667, 0.005826720000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 67 coordinates: [ 0.361542295000000, 0.083333333333333, 0.994173280000000 ] mass: 207.200000 reduced_to: 67 - symbol: Pb # 68 coordinates: [ 0.861542295000000, 0.083333333333333, 0.994173280000000 ] mass: 207.200000 reduced_to: 67 - symbol: Pb # 69 coordinates: [ 0.361542295000000, 0.416666666666667, 0.994173280000000 ] mass: 207.200000 reduced_to: 67 - symbol: Pb # 70 coordinates: [ 0.861542295000000, 0.416666666666667, 0.994173280000000 ] mass: 207.200000 reduced_to: 67 - symbol: Pb # 71 coordinates: [ 0.361542295000000, 0.750000000000000, 0.994173280000000 ] mass: 207.200000 reduced_to: 67 - symbol: Pb # 72 coordinates: [ 0.861542295000000, 0.750000000000000, 0.994173280000000 ] mass: 207.200000 reduced_to: 67 - symbol: Se # 73 coordinates: [ 0.476177210000000, 0.083333333333333, 0.387181040000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.976177210000000, 0.083333333333333, 0.387181040000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.476177210000000, 0.416666666666667, 0.387181040000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.976177210000000, 0.416666666666667, 0.387181040000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.476177210000000, 0.750000000000000, 0.387181040000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.976177210000000, 0.750000000000000, 0.387181040000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.456384840000000, 0.250000000000000, 0.896530480000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 80 coordinates: [ 0.956384840000000, 0.250000000000000, 0.896530480000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 81 coordinates: [ 0.456384840000000, 0.583333333333333, 0.896530480000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 82 coordinates: [ 0.956384840000000, 0.583333333333333, 0.896530480000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 83 coordinates: [ 0.456384840000000, 0.916666666666667, 0.896530480000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 84 coordinates: [ 0.956384840000000, 0.916666666666667, 0.896530480000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 85 coordinates: [ 0.293615160000000, 0.083333333333333, 0.396530480000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.793615160000000, 0.083333333333333, 0.396530480000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 87 coordinates: [ 0.293615160000000, 0.416666666666667, 0.396530480000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 88 coordinates: [ 0.793615160000000, 0.416666666666667, 0.396530480000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 89 coordinates: [ 0.293615160000000, 0.750000000000000, 0.396530480000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 90 coordinates: [ 0.793615160000000, 0.750000000000000, 0.396530480000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 91 coordinates: [ 0.023822790000000, 0.250000000000000, 0.612818960000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 92 coordinates: [ 0.523822790000000, 0.250000000000000, 0.612818960000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 93 coordinates: [ 0.023822790000000, 0.583333333333333, 0.612818960000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 94 coordinates: [ 0.523822790000000, 0.583333333333333, 0.612818960000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 95 coordinates: [ 0.023822790000000, 0.916666666666667, 0.612818960000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 96 coordinates: [ 0.523822790000000, 0.916666666666667, 0.612818960000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 97 coordinates: [ 0.226177210000000, 0.083333333333333, 0.112818960000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 98 coordinates: [ 0.726177210000000, 0.083333333333333, 0.112818960000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 99 coordinates: [ 0.226177210000000, 0.416666666666667, 0.112818960000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 100 coordinates: [ 0.726177210000000, 0.416666666666667, 0.112818960000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 101 coordinates: [ 0.226177210000000, 0.750000000000000, 0.112818960000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 102 coordinates: [ 0.726177210000000, 0.750000000000000, 0.112818960000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 103 coordinates: [ 0.043615160000000, 0.083333333333333, 0.103469520000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 104 coordinates: [ 0.543615160000000, 0.083333333333333, 0.103469520000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 105 coordinates: [ 0.043615160000000, 0.416666666666667, 0.103469520000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 106 coordinates: [ 0.543615160000000, 0.416666666666667, 0.103469520000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 107 coordinates: [ 0.043615160000000, 0.750000000000000, 0.103469520000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 108 coordinates: [ 0.543615160000000, 0.750000000000000, 0.103469520000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 109 coordinates: [ 0.132666135000000, 0.250000000000000, 0.330034340000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 110 coordinates: [ 0.632666135000000, 0.250000000000000, 0.330034340000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 111 coordinates: [ 0.132666135000000, 0.583333333333333, 0.330034340000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 112 coordinates: [ 0.632666135000000, 0.583333333333333, 0.330034340000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 113 coordinates: [ 0.132666135000000, 0.916666666666667, 0.330034340000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 114 coordinates: [ 0.632666135000000, 0.916666666666667, 0.330034340000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 115 coordinates: [ 0.273822790000000, 0.250000000000000, 0.887181040000000 ] mass: 78.960000 reduced_to: 115 - symbol: Se # 116 coordinates: [ 0.773822790000000, 0.250000000000000, 0.887181040000000 ] mass: 78.960000 reduced_to: 115 - symbol: Se # 117 coordinates: [ 0.273822790000000, 0.583333333333333, 0.887181040000000 ] mass: 78.960000 reduced_to: 115 - symbol: Se # 118 coordinates: [ 0.773822790000000, 0.583333333333333, 0.887181040000000 ] mass: 78.960000 reduced_to: 115 - symbol: Se # 119 coordinates: [ 0.273822790000000, 0.916666666666667, 0.887181040000000 ] mass: 78.960000 reduced_to: 115 - symbol: Se # 120 coordinates: [ 0.773822790000000, 0.916666666666667, 0.887181040000000 ] mass: 78.960000 reduced_to: 115 - symbol: Se # 121 coordinates: [ 0.206384840000000, 0.250000000000000, 0.603469520000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 122 coordinates: [ 0.706384840000000, 0.250000000000000, 0.603469520000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 123 coordinates: [ 0.206384840000000, 0.583333333333333, 0.603469520000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 124 coordinates: [ 0.706384840000000, 0.583333333333333, 0.603469520000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 125 coordinates: [ 0.206384840000000, 0.916666666666667, 0.603469520000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 126 coordinates: [ 0.706384840000000, 0.916666666666667, 0.603469520000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 127 coordinates: [ 0.382666135000000, 0.250000000000000, 0.169965660000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 128 coordinates: [ 0.882666135000000, 0.250000000000000, 0.169965660000000 ] mass: 78.960000 reduced_to: 127 - 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symbol: Se # 138 coordinates: [ 0.867333865000000, 0.750000000000000, 0.669965660000000 ] mass: 78.960000 reduced_to: 133 - symbol: Se # 139 coordinates: [ 0.117333865000000, 0.083333333333333, 0.830034340000000 ] mass: 78.960000 reduced_to: 139 - symbol: Se # 140 coordinates: [ 0.617333865000000, 0.083333333333333, 0.830034340000000 ] mass: 78.960000 reduced_to: 139 - symbol: Se # 141 coordinates: [ 0.117333865000000, 0.416666666666667, 0.830034340000000 ] mass: 78.960000 reduced_to: 139 - symbol: Se # 142 coordinates: [ 0.617333865000000, 0.416666666666667, 0.830034340000000 ] mass: 78.960000 reduced_to: 139 - symbol: Se # 143 coordinates: [ 0.117333865000000, 0.750000000000000, 0.830034340000000 ] mass: 78.960000 reduced_to: 139 - symbol: Se # 144 coordinates: [ 0.617333865000000, 0.750000000000000, 0.830034340000000 ] mass: 78.960000 reduced_to: 139born_effective_charge:- # 1 (Tb) - [ 5.100778480000000, 0.000000000000000, -1.057886130000000 ] - [ 0.000000000000000, 4.544454340000000, 0.000000000000000 ] - 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[ 0.296629650000000, 0.000000000000000, -0.222076140000000 ] - [ 0.000000000000000, 0.919139460000000, 0.000000000000000 ] - [ -0.171216990000000, 0.000000000000000, 0.810293950000000 ]- # 8 (Cu) - [ 0.296629650000000, 0.000000000000000, 0.222076140000000 ] - [ 0.000000000000000, 0.919139460000000, 0.000000000000000 ] - [ 0.171216990000000, 0.000000000000000, 0.810293950000000 ]- # 9 (Pb) - [ 3.910631370000000, 0.000000000000000, 0.033909330000000 ] - [ 0.000000000000000, 5.045220780000000, 0.000000000000000 ] - [ 0.451022690000000, 0.000000000000000, 4.633683420000000 ]- # 10 (Pb) - [ 3.910631370000000, 0.000000000000000, 0.033909330000000 ] - [ 0.000000000000000, 5.045220780000000, 0.000000000000000 ] - [ 0.451022690000000, 0.000000000000000, 4.633683420000000 ]- # 11 (Pb) - [ 3.910631370000000, 0.000000000000000, -0.033909330000000 ] - [ 0.000000000000000, 5.045220780000000, 0.000000000000000 ] - [ -0.451022690000000, 0.000000000000000, 4.633683420000000 ]- # 12 (Pb) - [ 3.910631370000000, 0.000000000000000, -0.033909330000000 ] - 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