# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c9884eeb-884d-4cff-9094-d3df347b2446/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 RbCuPdSe5 / P2_1/m (11) / materials id 11115](https://mdr.nims.go.jp/datasets/7048f282-35a4-4784-ad04-b1c8c7270d64) ## 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: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.222285010000000, 0.000000000000000, 0.007937380000000 ] # a - [ 0.000000000000000, 7.283045740000000, 0.000000000000000 ] # b - [ -2.034717110000000, 0.000000000000000, 8.767634940000001 ] # c points: - symbol: Cu # 1 coordinates: [ 0.115816000000000, 0.250000000000000, 0.611206110000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.884184000000000, 0.750000000000000, 0.388793890000000 ] mass: 63.546000 - symbol: Se # 3 coordinates: [ 0.037999350000000, 0.750000000000000, 0.652502030000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.682708610000000, 0.009548040000000, 0.284283270000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.730181320000000, 0.250000000000000, 0.633218580000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.269818680000000, 0.750000000000000, 0.366781420000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.682708610000000, 0.490451960000000, 0.284283270000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.307360600000000, 0.750000000000000, 0.110295880000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.692639400000000, 0.250000000000000, 0.889704120000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.962000650000000, 0.250000000000000, 0.347497970000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.317291390000000, 0.990451960000000, 0.715716730000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.317291390000000, 0.509548040000000, 0.715716730000000 ] mass: 78.960000 - symbol: Rb # 13 coordinates: [ 0.246846740000000, 0.250000000000000, 0.050650810000000 ] mass: 85.467800 - symbol: Rb # 14 coordinates: [ 0.753153260000000, 0.750000000000000, 0.949349190000000 ] mass: 85.467800 - symbol: Pd # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 - symbol: Pd # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reciprocal_lattice: # without 2pi - [ 0.160665100852715, 0.000000000000000, 0.037285771125513 ] # a* - [ 0.000000000000000, 0.137305192868389, 0.000000000000000 ] # b* - [ -0.000145450850421, 0.000000000000000, 0.114022088682673 ] # c*unit_cell: lattice: - [ 6.222285010000000, 0.000000000000000, 0.007937380000000 ] # a - [ 0.000000000000000, 7.283045740000000, 0.000000000000000 ] # b - [ -2.034717110000000, 0.000000000000000, 8.767634940000001 ] # c points: - symbol: Cu # 1 coordinates: [ 0.115816000000000, 0.250000000000000, 0.611206110000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.884184000000000, 0.750000000000000, 0.388793890000000 ] mass: 63.546000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.037999350000000, 0.750000000000000, 0.652502030000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.682708610000000, 0.009548040000000, 0.284283270000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.730181320000000, 0.250000000000000, 0.633218580000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.269818680000000, 0.750000000000000, 0.366781420000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.682708610000000, 0.490451960000000, 0.284283270000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.307360600000000, 0.750000000000000, 0.110295880000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.692639400000000, 0.250000000000000, 0.889704120000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.962000650000000, 0.250000000000000, 0.347497970000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.317291390000000, 0.990451960000000, 0.715716730000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.317291390000000, 0.509548040000000, 0.715716730000000 ] mass: 78.960000 reduced_to: 12 - symbol: Rb # 13 coordinates: [ 0.246846740000000, 0.250000000000000, 0.050650810000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 14 coordinates: [ 0.753153260000000, 0.750000000000000, 0.949349190000000 ] mass: 85.467800 reduced_to: 14 - symbol: Pd # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 15 - symbol: Pd # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 16supercell: lattice: - [ 12.444570020000000, 0.000000000000000, 0.015874760000000 ] # a - [ 0.000000000000000, 14.566091480000001, 0.000000000000000 ] # b - [ -4.069434220000000, 0.000000000000000, 17.535269880000001 ] # c points: - symbol: Cu # 1 coordinates: [ 0.057908000000000, 0.125000000000000, 0.305603055000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.557908000000000, 0.125000000000000, 0.305603055000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.057908000000000, 0.625000000000000, 0.305603055000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.557908000000000, 0.625000000000000, 0.305603055000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.057908000000000, 0.125000000000000, 0.805603055000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 6 coordinates: [ 0.557908000000000, 0.125000000000000, 0.805603055000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 7 coordinates: [ 0.057908000000000, 0.625000000000000, 0.805603055000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 8 coordinates: [ 0.557908000000000, 0.625000000000000, 0.805603055000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 9 coordinates: [ 0.442092000000000, 0.375000000000000, 0.194396945000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.942092000000000, 0.375000000000000, 0.194396945000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 11 coordinates: [ 0.442092000000000, 0.875000000000000, 0.194396945000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 12 coordinates: [ 0.942092000000000, 0.875000000000000, 0.194396945000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 13 coordinates: [ 0.442092000000000, 0.375000000000000, 0.694396945000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 14 coordinates: [ 0.942092000000000, 0.375000000000000, 0.694396945000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 15 coordinates: [ 0.442092000000000, 0.875000000000000, 0.694396945000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 16 coordinates: [ 0.942092000000000, 0.875000000000000, 0.694396945000000 ] mass: 63.546000 reduced_to: 9 - symbol: Se # 17 coordinates: [ 0.018999675000000, 0.375000000000000, 0.326251015000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.518999675000000, 0.375000000000000, 0.326251015000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.018999675000000, 0.875000000000000, 0.326251015000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 20 coordinates: [ 0.518999675000000, 0.875000000000000, 0.326251015000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 21 coordinates: [ 0.018999675000000, 0.375000000000000, 0.826251015000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 22 coordinates: [ 0.518999675000000, 0.375000000000000, 0.826251015000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 23 coordinates: [ 0.018999675000000, 0.875000000000000, 0.826251015000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 24 coordinates: [ 0.518999675000000, 0.875000000000000, 0.826251015000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 25 coordinates: [ 0.341354305000000, 0.004774020000000, 0.142141635000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.841354305000000, 0.004774020000000, 0.142141635000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.341354305000000, 0.504774020000000, 0.142141635000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.841354305000000, 0.504774020000000, 0.142141635000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.341354305000000, 0.004774020000000, 0.642141635000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 30 coordinates: [ 0.841354305000000, 0.004774020000000, 0.642141635000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 31 coordinates: [ 0.341354305000000, 0.504774020000000, 0.642141635000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 32 coordinates: [ 0.841354305000000, 0.504774020000000, 0.642141635000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 33 coordinates: [ 0.365090660000000, 0.125000000000000, 0.316609290000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.865090660000000, 0.125000000000000, 0.316609290000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.365090660000000, 0.625000000000000, 0.316609290000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.865090660000000, 0.625000000000000, 0.316609290000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.365090660000000, 0.125000000000000, 0.816609290000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 38 coordinates: [ 0.865090660000000, 0.125000000000000, 0.816609290000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 39 coordinates: [ 0.365090660000000, 0.625000000000000, 0.816609290000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 40 coordinates: [ 0.865090660000000, 0.625000000000000, 0.816609290000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 41 coordinates: [ 0.134909340000000, 0.375000000000000, 0.183390710000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.634909340000000, 0.375000000000000, 0.183390710000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.134909340000000, 0.875000000000000, 0.183390710000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.634909340000000, 0.875000000000000, 0.183390710000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.134909340000000, 0.375000000000000, 0.683390710000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 46 coordinates: [ 0.634909340000000, 0.375000000000000, 0.683390710000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 47 coordinates: [ 0.134909340000000, 0.875000000000000, 0.683390710000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 48 coordinates: [ 0.634909340000000, 0.875000000000000, 0.683390710000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 49 coordinates: [ 0.341354305000000, 0.245225980000000, 0.142141635000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.841354305000000, 0.245225980000000, 0.142141635000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.341354305000000, 0.745225980000000, 0.142141635000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.841354305000000, 0.745225980000000, 0.142141635000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.341354305000000, 0.245225980000000, 0.642141635000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.841354305000000, 0.245225980000000, 0.642141635000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.341354305000000, 0.745225980000000, 0.642141635000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 56 coordinates: [ 0.841354305000000, 0.745225980000000, 0.642141635000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 57 coordinates: [ 0.153680300000000, 0.375000000000000, 0.055147940000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.653680300000000, 0.375000000000000, 0.055147940000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.153680300000000, 0.875000000000000, 0.055147940000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.653680300000000, 0.875000000000000, 0.055147940000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.153680300000000, 0.375000000000000, 0.555147940000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 62 coordinates: [ 0.653680300000000, 0.375000000000000, 0.555147940000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 63 coordinates: [ 0.153680300000000, 0.875000000000000, 0.555147940000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 64 coordinates: [ 0.653680300000000, 0.875000000000000, 0.555147940000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 65 coordinates: [ 0.346319700000000, 0.125000000000000, 0.444852060000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.846319700000000, 0.125000000000000, 0.444852060000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.346319700000000, 0.625000000000000, 0.444852060000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.846319700000000, 0.625000000000000, 0.444852060000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.346319700000000, 0.125000000000000, 0.944852060000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 70 coordinates: [ 0.846319700000000, 0.125000000000000, 0.944852060000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 71 coordinates: [ 0.346319700000000, 0.625000000000000, 0.944852060000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 72 coordinates: [ 0.846319700000000, 0.625000000000000, 0.944852060000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 73 coordinates: [ 0.481000325000000, 0.125000000000000, 0.173748985000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.981000325000000, 0.125000000000000, 0.173748985000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.481000325000000, 0.625000000000000, 0.173748985000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.981000325000000, 0.625000000000000, 0.173748985000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.481000325000000, 0.125000000000000, 0.673748985000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.981000325000000, 0.125000000000000, 0.673748985000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.481000325000000, 0.625000000000000, 0.673748985000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 80 coordinates: [ 0.981000325000000, 0.625000000000000, 0.673748985000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 81 coordinates: [ 0.158645695000000, 0.495225980000000, 0.357858365000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.658645695000000, 0.495225980000000, 0.357858365000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.158645695000000, 0.995225980000000, 0.357858365000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.658645695000000, 0.995225980000000, 0.357858365000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.158645695000000, 0.495225980000000, 0.857858365000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 86 coordinates: [ 0.658645695000000, 0.495225980000000, 0.857858365000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 87 coordinates: [ 0.158645695000000, 0.995225980000000, 0.857858365000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 88 coordinates: [ 0.658645695000000, 0.995225980000000, 0.857858365000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 89 coordinates: [ 0.158645695000000, 0.254774020000000, 0.357858365000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 90 coordinates: [ 0.658645695000000, 0.254774020000000, 0.357858365000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 91 coordinates: [ 0.158645695000000, 0.754774020000000, 0.357858365000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 92 coordinates: [ 0.658645695000000, 0.754774020000000, 0.357858365000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 93 coordinates: [ 0.158645695000000, 0.254774020000000, 0.857858365000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 94 coordinates: [ 0.658645695000000, 0.254774020000000, 0.857858365000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 95 coordinates: [ 0.158645695000000, 0.754774020000000, 0.857858365000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 96 coordinates: [ 0.658645695000000, 0.754774020000000, 0.857858365000000 ] mass: 78.960000 reduced_to: 89 - symbol: Rb # 97 coordinates: [ 0.123423370000000, 0.125000000000000, 0.025325405000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 98 coordinates: [ 0.623423370000000, 0.125000000000000, 0.025325405000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 99 coordinates: [ 0.123423370000000, 0.625000000000000, 0.025325405000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 100 coordinates: [ 0.623423370000000, 0.625000000000000, 0.025325405000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 101 coordinates: [ 0.123423370000000, 0.125000000000000, 0.525325405000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 102 coordinates: [ 0.623423370000000, 0.125000000000000, 0.525325405000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 103 coordinates: [ 0.123423370000000, 0.625000000000000, 0.525325405000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 104 coordinates: [ 0.623423370000000, 0.625000000000000, 0.525325405000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 105 coordinates: [ 0.376576630000000, 0.375000000000000, 0.474674595000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 106 coordinates: [ 0.876576630000000, 0.375000000000000, 0.474674595000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 107 coordinates: [ 0.376576630000000, 0.875000000000000, 0.474674595000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 108 coordinates: [ 0.876576630000000, 0.875000000000000, 0.474674595000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 109 coordinates: [ 0.376576630000000, 0.375000000000000, 0.974674595000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 110 coordinates: [ 0.876576630000000, 0.375000000000000, 0.974674595000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 111 coordinates: [ 0.376576630000000, 0.875000000000000, 0.974674595000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 112 coordinates: [ 0.876576630000000, 0.875000000000000, 0.974674595000000 ] mass: 85.467800 reduced_to: 105 - symbol: Pd # 113 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 113 - symbol: Pd # 114 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 113 - symbol: Pd # 115 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 113 - symbol: Pd # 116 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 113 - symbol: Pd # 117 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 113 - symbol: Pd # 118 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 113 - symbol: Pd # 119 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 113 - symbol: Pd # 120 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 113 - symbol: Pd # 121 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 122 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 123 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 124 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 125 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 126 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 127 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 128 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 121born_effective_charge:- # 1 (Cu) - [ 0.808574890000000, 0.000000000000000, -0.339742830000000 ] - [ 0.000000000000000, 0.511682570000000, 0.000000000000000 ] - [ 0.021337760000000, 0.000000000000000, 0.144876190000000 ]- # 2 (Cu) - [ 0.808574890000000, 0.000000000000000, -0.339742830000000 ] - [ 0.000000000000000, 0.511682570000000, 0.000000000000000 ] - [ 0.021337760000000, 0.000000000000000, 0.144876190000000 ]- # 3 (Se) - [ -1.045817520000000, 0.000000000000000, 0.850038370000000 ] - [ 0.000000000000000, -0.828094900000000, 0.000000000000000 ] - [ 0.125425950000000, 0.000000000000000, -0.431229090000000 ]- # 4 (Se) - [ 0.183388220000000, 0.598208980000000, 0.791633450000000 ] - [ 1.694888800000000, 0.960417580000000, 1.052979200000000 ] - [ 0.681751120000000, 0.506608590000000, -0.204403410000000 ]- # 5 (Se) - [ 1.461665620000000, 0.000000000000000, -1.876254750000000 ] - [ 0.000000000000000, -0.302740220000000, 0.000000000000000 ] - [ -1.137944820000000, 0.000000000000000, 1.197607530000000 ]- # 6 (Se) - [ 1.461665620000000, 0.000000000000000, -1.876254750000000 ] - [ 0.000000000000000, -0.302740220000000, 0.000000000000000 ] - [ -1.137944820000000, 0.000000000000000, 1.197607530000000 ]- # 7 (Se) - [ 0.183388220000000, -0.598208980000000, 0.791633450000000 ] - [ -1.694888800000000, 0.960417580000000, -1.052979200000000 ] - [ 0.681751120000000, -0.506608590000000, -0.204403410000000 ]- # 8 (Se) - [ -1.953274870000000, 0.000000000000000, -0.185050140000000 ] - [ 0.000000000000000, -2.192370050000000, 0.000000000000000 ] - [ -0.290342160000000, 0.000000000000000, -2.085204010000000 ]- # 9 (Se) - [ -1.953274870000000, 0.000000000000000, -0.185050140000000 ] - [ 0.000000000000000, -2.192370050000000, 0.000000000000000 ] - [ -0.290342160000000, 0.000000000000000, -2.085204010000000 ]- # 10 (Se) - [ -1.045817520000000, 0.000000000000000, 0.850038370000000 ] - [ 0.000000000000000, -0.828094900000000, 0.000000000000000 ] - [ 0.125425950000000, 0.000000000000000, -0.431229090000000 ]- # 11 (Se) - [ 0.183388220000000, 0.598208980000000, 0.791633450000000 ] - [ 1.694888800000000, 0.960417580000000, 1.052979200000000 ] - [ 0.681751120000000, 0.506608590000000, -0.204403410000000 ]- # 12 (Se) - [ 0.183388220000000, -0.598208980000000, 0.791633450000000 ] - [ -1.694888800000000, 0.960417580000000, -1.052979200000000 ] - [ 0.681751120000000, -0.506608590000000, -0.204403410000000 ]- # 13 (Rb) - [ 1.378821200000000, 0.000000000000000, 0.000067210000000 ] - 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