# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f20fc7f5-acef-48a8-ad2e-e38da2002c0c/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 Pr2PbSe4 / I-42d (122) / materials id 675146](https://mdr.nims.go.jp/datasets/e1fdb729-aec0-4b7b-b173-20094ef5b021) ## 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: "I-42d" number: 122 Hall_symbol: "I -4 2bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -4.474177140000000, 4.474177140000000, 4.469571950000000 ] # a - [ 4.474177140000000, -4.474177140000000, 4.469571950000000 ] # b - [ 4.474177140000000, 4.474177140000000, -4.469571950000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.743402790000000, 0.125000000000000, 0.118402790000000 ] mass: 140.907650 - symbol: Pr # 2 coordinates: [ 0.375000000000000, 0.256597210000000, 0.381597210000000 ] mass: 140.907650 - symbol: Pr # 3 coordinates: [ 0.006597210000000, 0.625000000000000, 0.881597210000000 ] mass: 140.907650 - symbol: Pr # 4 coordinates: [ 0.875000000000000, 0.993402790000000, 0.618402790000000 ] mass: 140.907650 - symbol: Pb # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 - symbol: Pb # 6 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 207.200000 - symbol: Se # 7 coordinates: [ 0.273183320000000, 0.024881630000000, 0.906231170000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.774881630000000, 0.523183320000000, 0.406231170000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.975118370000000, 0.881349540000000, 0.248301690000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.633047850000000, 0.726816680000000, 0.751698310000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.116952150000000, 0.368650460000000, 0.593768830000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.631349540000000, 0.225118370000000, 0.748301690000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.476816680000000, 0.883047850000000, 0.251698310000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.118650460000000, 0.366952150000000, 0.093768830000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.111752392530440, 0.111867535771518 ] # a* - [ 0.111752392530440, 0.000000000000000, 0.111867535771518 ] # b* - [ 0.111752392530440, 0.111752392530440, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.948354280000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.948354280000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.939143899999999 ] # c points: - symbol: Pr # 1 coordinates: [ 0.750000000000000, 0.368402790000000, 0.375000000000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.631597210000000, 0.750000000000000, 0.625000000000000 ] mass: 140.907650 reduced_to: 2 - symbol: Pr # 3 coordinates: [ 0.750000000000000, 0.131597210000000, 0.875000000000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 4 coordinates: [ 0.868402790000000, 0.750000000000000, 0.125000000000000 ] mass: 140.907650 reduced_to: 4 - symbol: Pr # 5 coordinates: [ 0.250000000000000, 0.868402790000000, 0.875000000000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 6 coordinates: [ 0.131597210000000, 0.250000000000000, 0.125000000000000 ] mass: 140.907650 reduced_to: 2 - symbol: Pr # 7 coordinates: [ 0.250000000000000, 0.631597210000000, 0.375000000000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 8 coordinates: [ 0.368402790000000, 0.250000000000000, 0.625000000000000 ] mass: 140.907650 reduced_to: 4 - symbol: Pb # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 10 - symbol: Se # 13 coordinates: [ 0.328964740000000, 0.577266430000000, 0.695916890000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.077266430000000, 0.328964740000000, 0.445916890000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.577266430000000, 0.671035260000000, 0.304083110000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.922733570000000, 0.828964740000000, 0.804083110000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.922733570000000, 0.671035260000000, 0.445916890000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.171035260000000, 0.577266430000000, 0.054083110000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.328964740000000, 0.922733570000000, 0.554083110000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.671035260000000, 0.422733570000000, 0.695916890000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.828964740000000, 0.077266430000000, 0.195916890000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 22 coordinates: [ 0.577266430000000, 0.828964740000000, 0.945916890000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 23 coordinates: [ 0.077266430000000, 0.171035260000000, 0.804083110000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 24 coordinates: [ 0.422733570000000, 0.328964740000000, 0.304083110000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 25 coordinates: [ 0.422733570000000, 0.171035260000000, 0.945916890000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 26 coordinates: [ 0.671035260000000, 0.077266430000000, 0.554083110000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 27 coordinates: [ 0.828964740000000, 0.422733570000000, 0.054083110000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 28 coordinates: [ 0.171035260000000, 0.922733570000000, 0.195916890000000 ] mass: 78.960000 reduced_to: 20supercell: lattice: - [ 17.896708560000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.896708560000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.939143899999999 ] # c points: - symbol: Pr # 1 coordinates: [ 0.375000000000000, 0.184201395000000, 0.375000000000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.875000000000000, 0.184201395000000, 0.375000000000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 3 coordinates: [ 0.375000000000000, 0.684201395000000, 0.375000000000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 4 coordinates: [ 0.875000000000000, 0.684201395000000, 0.375000000000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 5 coordinates: [ 0.315798605000000, 0.375000000000000, 0.625000000000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 6 coordinates: [ 0.815798605000000, 0.375000000000000, 0.625000000000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 7 coordinates: [ 0.315798605000000, 0.875000000000000, 0.625000000000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 8 coordinates: [ 0.815798605000000, 0.875000000000000, 0.625000000000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 9 coordinates: [ 0.375000000000000, 0.065798605000000, 0.875000000000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 10 coordinates: [ 0.875000000000000, 0.065798605000000, 0.875000000000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 11 coordinates: [ 0.375000000000000, 0.565798605000000, 0.875000000000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 12 coordinates: [ 0.875000000000000, 0.565798605000000, 0.875000000000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 13 coordinates: [ 0.434201395000000, 0.375000000000000, 0.125000000000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 14 coordinates: [ 0.934201395000000, 0.375000000000000, 0.125000000000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 15 coordinates: [ 0.434201395000000, 0.875000000000000, 0.125000000000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 16 coordinates: [ 0.934201395000000, 0.875000000000000, 0.125000000000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 17 coordinates: [ 0.125000000000000, 0.434201395000000, 0.875000000000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 18 coordinates: [ 0.625000000000000, 0.434201395000000, 0.875000000000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 19 coordinates: [ 0.125000000000000, 0.934201395000000, 0.875000000000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 20 coordinates: [ 0.625000000000000, 0.934201395000000, 0.875000000000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 21 coordinates: [ 0.065798605000000, 0.125000000000000, 0.125000000000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 22 coordinates: [ 0.565798605000000, 0.125000000000000, 0.125000000000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 23 coordinates: [ 0.065798605000000, 0.625000000000000, 0.125000000000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 24 coordinates: [ 0.565798605000000, 0.625000000000000, 0.125000000000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 25 coordinates: [ 0.125000000000000, 0.315798605000000, 0.375000000000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 26 coordinates: [ 0.625000000000000, 0.315798605000000, 0.375000000000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 27 coordinates: [ 0.125000000000000, 0.815798605000000, 0.375000000000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 28 coordinates: [ 0.625000000000000, 0.815798605000000, 0.375000000000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 29 coordinates: [ 0.184201395000000, 0.125000000000000, 0.625000000000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 30 coordinates: [ 0.684201395000000, 0.125000000000000, 0.625000000000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 31 coordinates: [ 0.184201395000000, 0.625000000000000, 0.625000000000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 32 coordinates: [ 0.684201395000000, 0.625000000000000, 0.625000000000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pb # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 37 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 38 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 39 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 40 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 45 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 46 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 47 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 48 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 37 - symbol: Se # 49 coordinates: [ 0.164482370000000, 0.288633215000000, 0.695916890000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.664482370000000, 0.288633215000000, 0.695916890000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.164482370000000, 0.788633215000000, 0.695916890000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.664482370000000, 0.788633215000000, 0.695916890000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.038633215000000, 0.164482370000000, 0.445916890000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.538633215000000, 0.164482370000000, 0.445916890000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.038633215000000, 0.664482370000000, 0.445916890000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 56 coordinates: [ 0.538633215000000, 0.664482370000000, 0.445916890000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.288633215000000, 0.335517630000000, 0.304083110000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.788633215000000, 0.335517630000000, 0.304083110000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.288633215000000, 0.835517630000000, 0.304083110000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.788633215000000, 0.835517630000000, 0.304083110000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.461366785000000, 0.414482370000000, 0.804083110000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.961366785000000, 0.414482370000000, 0.804083110000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.461366785000000, 0.914482370000000, 0.804083110000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.961366785000000, 0.914482370000000, 0.804083110000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.461366785000000, 0.335517630000000, 0.445916890000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.961366785000000, 0.335517630000000, 0.445916890000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.461366785000000, 0.835517630000000, 0.445916890000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.961366785000000, 0.835517630000000, 0.445916890000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.085517630000000, 0.288633215000000, 0.054083110000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.585517630000000, 0.288633215000000, 0.054083110000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 71 coordinates: [ 0.085517630000000, 0.788633215000000, 0.054083110000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 72 coordinates: [ 0.585517630000000, 0.788633215000000, 0.054083110000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 73 coordinates: [ 0.164482370000000, 0.461366785000000, 0.554083110000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.664482370000000, 0.461366785000000, 0.554083110000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.164482370000000, 0.961366785000000, 0.554083110000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.664482370000000, 0.961366785000000, 0.554083110000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.335517630000000, 0.211366785000000, 0.695916890000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 78 coordinates: [ 0.835517630000000, 0.211366785000000, 0.695916890000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 79 coordinates: [ 0.335517630000000, 0.711366785000000, 0.695916890000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 80 coordinates: [ 0.835517630000000, 0.711366785000000, 0.695916890000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 81 coordinates: [ 0.414482370000000, 0.038633215000000, 0.195916890000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 82 coordinates: [ 0.914482370000000, 0.038633215000000, 0.195916890000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 83 coordinates: [ 0.414482370000000, 0.538633215000000, 0.195916890000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 84 coordinates: [ 0.914482370000000, 0.538633215000000, 0.195916890000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 85 coordinates: [ 0.288633215000000, 0.414482370000000, 0.945916890000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 86 coordinates: [ 0.788633215000000, 0.414482370000000, 0.945916890000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 87 coordinates: [ 0.288633215000000, 0.914482370000000, 0.945916890000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 88 coordinates: [ 0.788633215000000, 0.914482370000000, 0.945916890000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 89 coordinates: [ 0.038633215000000, 0.085517630000000, 0.804083110000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 90 coordinates: [ 0.538633215000000, 0.085517630000000, 0.804083110000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 91 coordinates: [ 0.038633215000000, 0.585517630000000, 0.804083110000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 92 coordinates: [ 0.538633215000000, 0.585517630000000, 0.804083110000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 93 coordinates: [ 0.211366785000000, 0.164482370000000, 0.304083110000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 94 coordinates: [ 0.711366785000000, 0.164482370000000, 0.304083110000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 95 coordinates: [ 0.211366785000000, 0.664482370000000, 0.304083110000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 96 coordinates: [ 0.711366785000000, 0.664482370000000, 0.304083110000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 97 coordinates: [ 0.211366785000000, 0.085517630000000, 0.945916890000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 98 coordinates: [ 0.711366785000000, 0.085517630000000, 0.945916890000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 99 coordinates: [ 0.211366785000000, 0.585517630000000, 0.945916890000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 100 coordinates: [ 0.711366785000000, 0.585517630000000, 0.945916890000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 101 coordinates: [ 0.335517630000000, 0.038633215000000, 0.554083110000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 102 coordinates: [ 0.835517630000000, 0.038633215000000, 0.554083110000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 103 coordinates: [ 0.335517630000000, 0.538633215000000, 0.554083110000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 104 coordinates: [ 0.835517630000000, 0.538633215000000, 0.554083110000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 105 coordinates: [ 0.414482370000000, 0.211366785000000, 0.054083110000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 106 coordinates: [ 0.914482370000000, 0.211366785000000, 0.054083110000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 107 coordinates: [ 0.414482370000000, 0.711366785000000, 0.054083110000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 108 coordinates: [ 0.914482370000000, 0.711366785000000, 0.054083110000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 109 coordinates: [ 0.085517630000000, 0.461366785000000, 0.195916890000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 110 coordinates: [ 0.585517630000000, 0.461366785000000, 0.195916890000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 111 coordinates: [ 0.085517630000000, 0.961366785000000, 0.195916890000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 112 coordinates: [ 0.585517630000000, 0.961366785000000, 0.195916890000000 ] mass: 78.960000 reduced_to: 77born_effective_charge:- # 1 (Pr) - 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