# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ed97d543-0255-441d-9a09-752055d38fcc/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 Zn2PtO4 / Imma (74) / materials id 35647](https://mdr.nims.go.jp/datasets/41466769-5068-49a0-a326-539d8bee8a75) ## 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: "Imma" number: 74 Hall_symbol: "-I 2b 2"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: - [ -3.069462210000000, 2.933094055000000, 4.346006525000000 ] # a - [ 3.069462210000000, -2.933094055000000, 4.346006525000000 ] # b - [ 3.069462210000000, 2.933094055000000, -4.346006525000000 ] # c points: - symbol: O # 1 coordinates: [ 0.232038860000000, 0.713738340000000, 0.981699480000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.232038860000000, 0.250339380000000, 0.518300520000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.225805430000000, 0.248967370000000, 0.976838060000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.772129310000000, 0.248967370000000, 0.523161940000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.227870690000000, 0.751032630000000, 0.476838060000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.767961140000000, 0.749660620000000, 0.481699480000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.774194570000000, 0.751032630000000, 0.023161940000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.767961140000000, 0.286261660000000, 0.018300520000000 ] mass: 15.999400 - symbol: Pt # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 - symbol: Pt # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 - symbol: Zn # 11 coordinates: [ 0.650033400000000, 0.900033400000000, 0.750000000000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.349966600000000, 0.099966600000000, 0.250000000000000 ] mass: 65.380000 - symbol: Zn # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 - symbol: Zn # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.170468450934145, 0.115048147563469 ] # a* - [ 0.162894984786276, 0.000000000000000, 0.115048147563469 ] # b* - [ 0.162894984786276, 0.170468450934145, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.138924420000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.866188110000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.692013050000000 ] # c points: - symbol: O # 1 coordinates: [ 0.231699480000000, 0.750000000000000, 0.482038860000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.768300520000000, 0.750000000000000, 0.482038860000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.976838060000000, 0.248967370000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.523161940000000, 0.248967370000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.476838060000000, 0.751032630000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.231699480000000, 0.250000000000000, 0.517961140000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.023161940000000, 0.751032630000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.768300520000000, 0.250000000000000, 0.517961140000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.731699480000000, 0.250000000000000, 0.982038860000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.268300520000000, 0.250000000000000, 0.982038860000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.476838060000000, 0.748967370000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.023161940000000, 0.748967370000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 13 coordinates: [ 0.500000000000000, 0.976838060000000, 0.251032630000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 14 coordinates: [ 0.731699480000000, 0.750000000000000, 0.017961140000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 15 coordinates: [ 0.500000000000000, 0.523161940000000, 0.251032630000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 16 coordinates: [ 0.268300520000000, 0.750000000000000, 0.017961140000000 ] mass: 15.999400 reduced_to: 8 - symbol: Pt # 17 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 17 - symbol: Pt # 18 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 18 - symbol: Pt # 19 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 17 - symbol: Pt # 20 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 18 - symbol: Zn # 21 coordinates: [ 0.000000000000000, 0.750000000000000, 0.900033400000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.000000000000000, 0.250000000000000, 0.099966600000000 ] mass: 65.380000 reduced_to: 22 - symbol: Zn # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 23 - symbol: Zn # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 24 - symbol: Zn # 25 coordinates: [ 0.500000000000000, 0.250000000000000, 0.400033400000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 26 coordinates: [ 0.500000000000000, 0.750000000000000, 0.599966600000000 ] mass: 65.380000 reduced_to: 22 - symbol: Zn # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 23 - symbol: Zn # 28 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 24supercell: lattice: - [ 12.277848840000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.732376220000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.692013050000000 ] # c points: - symbol: O # 1 coordinates: [ 0.115849740000000, 0.375000000000000, 0.482038860000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.615849740000000, 0.375000000000000, 0.482038860000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.115849740000000, 0.875000000000000, 0.482038860000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.615849740000000, 0.875000000000000, 0.482038860000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.384150260000000, 0.375000000000000, 0.482038860000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.884150260000000, 0.375000000000000, 0.482038860000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.384150260000000, 0.875000000000000, 0.482038860000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.884150260000000, 0.875000000000000, 0.482038860000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.488419030000000, 0.248967370000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.488419030000000, 0.248967370000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.988419030000000, 0.248967370000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.988419030000000, 0.248967370000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.261580970000000, 0.248967370000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.261580970000000, 0.248967370000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.761580970000000, 0.248967370000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.761580970000000, 0.248967370000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.000000000000000, 0.238419030000000, 0.751032630000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.500000000000000, 0.238419030000000, 0.751032630000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.738419030000000, 0.751032630000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.738419030000000, 0.751032630000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.115849740000000, 0.125000000000000, 0.517961140000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.615849740000000, 0.125000000000000, 0.517961140000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.115849740000000, 0.625000000000000, 0.517961140000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.615849740000000, 0.625000000000000, 0.517961140000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.000000000000000, 0.011580970000000, 0.751032630000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.500000000000000, 0.011580970000000, 0.751032630000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.000000000000000, 0.511580970000000, 0.751032630000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.500000000000000, 0.511580970000000, 0.751032630000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.384150260000000, 0.125000000000000, 0.517961140000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.884150260000000, 0.125000000000000, 0.517961140000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.384150260000000, 0.625000000000000, 0.517961140000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.884150260000000, 0.625000000000000, 0.517961140000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.365849740000000, 0.125000000000000, 0.982038860000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 34 coordinates: [ 0.865849740000000, 0.125000000000000, 0.982038860000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 35 coordinates: [ 0.365849740000000, 0.625000000000000, 0.982038860000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 36 coordinates: [ 0.865849740000000, 0.625000000000000, 0.982038860000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 37 coordinates: [ 0.134150260000000, 0.125000000000000, 0.982038860000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 38 coordinates: [ 0.634150260000000, 0.125000000000000, 0.982038860000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 39 coordinates: [ 0.134150260000000, 0.625000000000000, 0.982038860000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 40 coordinates: [ 0.634150260000000, 0.625000000000000, 0.982038860000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 41 coordinates: [ 0.250000000000000, 0.238419030000000, 0.748967370000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 42 coordinates: [ 0.750000000000000, 0.238419030000000, 0.748967370000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 43 coordinates: [ 0.250000000000000, 0.738419030000000, 0.748967370000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 44 coordinates: [ 0.750000000000000, 0.738419030000000, 0.748967370000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 45 coordinates: [ 0.250000000000000, 0.011580970000000, 0.748967370000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 46 coordinates: [ 0.750000000000000, 0.011580970000000, 0.748967370000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 47 coordinates: [ 0.250000000000000, 0.511580970000000, 0.748967370000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 48 coordinates: [ 0.750000000000000, 0.511580970000000, 0.748967370000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 49 coordinates: [ 0.250000000000000, 0.488419030000000, 0.251032630000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 50 coordinates: [ 0.750000000000000, 0.488419030000000, 0.251032630000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 51 coordinates: [ 0.250000000000000, 0.988419030000000, 0.251032630000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 52 coordinates: [ 0.750000000000000, 0.988419030000000, 0.251032630000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 53 coordinates: [ 0.365849740000000, 0.375000000000000, 0.017961140000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 54 coordinates: [ 0.865849740000000, 0.375000000000000, 0.017961140000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 55 coordinates: [ 0.365849740000000, 0.875000000000000, 0.017961140000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 56 coordinates: [ 0.865849740000000, 0.875000000000000, 0.017961140000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 57 coordinates: [ 0.250000000000000, 0.261580970000000, 0.251032630000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 58 coordinates: [ 0.750000000000000, 0.261580970000000, 0.251032630000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 59 coordinates: [ 0.250000000000000, 0.761580970000000, 0.251032630000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 60 coordinates: [ 0.750000000000000, 0.761580970000000, 0.251032630000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 61 coordinates: [ 0.134150260000000, 0.375000000000000, 0.017961140000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 62 coordinates: [ 0.634150260000000, 0.375000000000000, 0.017961140000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 63 coordinates: [ 0.134150260000000, 0.875000000000000, 0.017961140000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 64 coordinates: [ 0.634150260000000, 0.875000000000000, 0.017961140000000 ] mass: 15.999400 reduced_to: 29 - symbol: Pt # 65 coordinates: [ 0.125000000000000, 0.375000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 66 coordinates: [ 0.625000000000000, 0.375000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 67 coordinates: [ 0.125000000000000, 0.875000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 68 coordinates: [ 0.625000000000000, 0.875000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 69 coordinates: [ 0.375000000000000, 0.375000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 69 - symbol: Pt # 70 coordinates: [ 0.875000000000000, 0.375000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 69 - symbol: Pt # 71 coordinates: [ 0.375000000000000, 0.875000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 69 - symbol: Pt # 72 coordinates: [ 0.875000000000000, 0.875000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 69 - symbol: Pt # 73 coordinates: [ 0.375000000000000, 0.125000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 74 coordinates: [ 0.875000000000000, 0.125000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 75 coordinates: [ 0.375000000000000, 0.625000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 76 coordinates: [ 0.875000000000000, 0.625000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 77 coordinates: [ 0.125000000000000, 0.125000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 69 - symbol: Pt # 78 coordinates: [ 0.625000000000000, 0.125000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 69 - symbol: Pt # 79 coordinates: [ 0.125000000000000, 0.625000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 69 - symbol: Pt # 80 coordinates: [ 0.625000000000000, 0.625000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 69 - symbol: Zn # 81 coordinates: [ 0.000000000000000, 0.375000000000000, 0.900033400000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 82 coordinates: [ 0.500000000000000, 0.375000000000000, 0.900033400000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 83 coordinates: [ 0.000000000000000, 0.875000000000000, 0.900033400000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 84 coordinates: [ 0.500000000000000, 0.875000000000000, 0.900033400000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 85 coordinates: [ 0.000000000000000, 0.125000000000000, 0.099966600000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 86 coordinates: [ 0.500000000000000, 0.125000000000000, 0.099966600000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 87 coordinates: [ 0.000000000000000, 0.625000000000000, 0.099966600000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 88 coordinates: [ 0.500000000000000, 0.625000000000000, 0.099966600000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 93 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 93 - symbol: Zn # 94 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 93 - symbol: Zn # 95 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 93 - symbol: Zn # 96 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 93 - symbol: Zn # 97 coordinates: [ 0.250000000000000, 0.125000000000000, 0.400033400000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 98 coordinates: [ 0.750000000000000, 0.125000000000000, 0.400033400000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 99 coordinates: [ 0.250000000000000, 0.625000000000000, 0.400033400000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 100 coordinates: [ 0.750000000000000, 0.625000000000000, 0.400033400000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 101 coordinates: [ 0.250000000000000, 0.375000000000000, 0.599966600000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 102 coordinates: [ 0.750000000000000, 0.375000000000000, 0.599966600000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 103 coordinates: [ 0.250000000000000, 0.875000000000000, 0.599966600000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 104 coordinates: [ 0.750000000000000, 0.875000000000000, 0.599966600000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 105 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 106 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 107 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 108 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 109 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 93 - symbol: Zn # 110 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 93 - symbol: Zn # 111 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 93 - symbol: Zn # 112 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 93born_effective_charge:- # 1 (O) - [ -1.640933580000000, -0.000000000000000, -0.142688520000000 ] - [ 0.000000000000000, -1.319041330000000, 0.000000000000000 ] - [ -0.067867480000000, -0.000000000000000, -2.359728240000000 ]- # 2 (O) - [ -1.640933580000000, -0.000000000000000, 0.142688520000000 ] - [ 0.000000000000000, -1.319041330000000, -0.000000000000000 ] - [ 0.067867480000000, 0.000000000000000, -2.359728240000000 ]- # 3 (O) - [ -2.328220490000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.778143350000000, 0.132129120000000 ] - [ -0.000000000000000, 0.232314290000000, -1.056406540000000 ]- # 4 (O) - [ -2.328220490000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.778143350000000, -0.132129120000000 ] - [ -0.000000000000000, -0.232314290000000, -1.056406540000000 ]- # 5 (O) - [ -2.328220490000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.778143350000000, -0.132129120000000 ] - [ -0.000000000000000, -0.232314290000000, -1.056406540000000 ]- # 6 (O) - 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