# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6f0d62d2-de95-4d6d-a367-c16218a0b4c5/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 Cs2PtCl4 / Cmcm (63) / materials id 29216](https://mdr.nims.go.jp/datasets/599ea2f7-45c8-47dd-809c-3d0daf095533) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.149492270000000, -5.149485775000000, 0.000000000000000 ] # a - [ 5.149492270000000, 5.149485775000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.396620880000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.222901640000000, 0.777098360000000, 0.999805450000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.222901640000000, 0.777098360000000, 0.500194550000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.222903010000000, 0.222903010000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.777096990000000, 0.777096990000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.777096990000000, 0.777096990000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.777098360000000, 0.222901640000000, 0.000194550000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.777098360000000, 0.222901640000000, 0.499805450000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.222903010000000, 0.222903010000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cs # 9 coordinates: [ 0.000212850000000, 0.500199270000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.500199270000000, 0.000212850000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 11 coordinates: [ 0.999787150000000, 0.499800730000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 12 coordinates: [ 0.499800730000000, 0.999787150000000, 0.250000000000000 ] mass: 132.905452 - symbol: Pt # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 - symbol: Pt # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reciprocal_lattice: # without 2pi - [ 0.097096951268945, -0.097097073736455, 0.000000000000000 ] # a* - [ 0.097096951268945, 0.097097073736455, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.106421235119576 ] # c*unit_cell: lattice: - [ 10.298984539999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.298971549999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.396620880000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.000000000000000, 0.777098360000000, 0.999805450000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.000000000000000, 0.777098360000000, 0.500194550000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.722903010000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.277096990000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.277096990000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.000000000000000, 0.222901640000000, 0.000194550000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.000000000000000, 0.222901640000000, 0.499805450000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.722903010000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.500000000000000, 0.277098360000000, 0.999805450000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 10 coordinates: [ 0.500000000000000, 0.277098360000000, 0.500194550000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 11 coordinates: [ 0.222903010000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 12 coordinates: [ 0.777096990000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 13 coordinates: [ 0.777096990000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 14 coordinates: [ 0.500000000000000, 0.722901640000000, 0.000194550000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 15 coordinates: [ 0.500000000000000, 0.722901640000000, 0.499805450000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 16 coordinates: [ 0.222903010000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cs # 17 coordinates: [ 0.750206060000000, 0.749993210000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.750206060000000, 0.250006790000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 18 - symbol: Cs # 19 coordinates: [ 0.249793940000000, 0.250006790000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 20 coordinates: [ 0.249793940000000, 0.749993210000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 20 - symbol: Cs # 21 coordinates: [ 0.250206060000000, 0.249993210000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 22 coordinates: [ 0.250206060000000, 0.750006790000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 18 - symbol: Cs # 23 coordinates: [ 0.749793940000000, 0.750006790000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 24 coordinates: [ 0.749793940000000, 0.249993210000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 20 - symbol: Pt # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 25 - symbol: Pt # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 26 - symbol: Pt # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 25 - symbol: Pt # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 26supercell: lattice: - [ 20.597969079999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.298971549999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.793241760000001 ] # c points: - symbol: Cl # 1 coordinates: [ 0.000000000000000, 0.777098360000000, 0.499902725000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.500000000000000, 0.777098360000000, 0.499902725000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.000000000000000, 0.777098360000000, 0.999902725000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.500000000000000, 0.777098360000000, 0.999902725000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.000000000000000, 0.777098360000000, 0.250097275000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.500000000000000, 0.777098360000000, 0.250097275000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 7 coordinates: [ 0.000000000000000, 0.777098360000000, 0.750097275000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 8 coordinates: [ 0.500000000000000, 0.777098360000000, 0.750097275000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 9 coordinates: [ 0.361451505000000, 0.500000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.861451505000000, 0.500000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 11 coordinates: [ 0.361451505000000, 0.500000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 12 coordinates: [ 0.861451505000000, 0.500000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 13 coordinates: [ 0.138548495000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.638548495000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 15 coordinates: [ 0.138548495000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 16 coordinates: [ 0.638548495000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 17 coordinates: [ 0.138548495000000, 0.500000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.638548495000000, 0.500000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 19 coordinates: [ 0.138548495000000, 0.500000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 20 coordinates: [ 0.638548495000000, 0.500000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 21 coordinates: [ 0.000000000000000, 0.222901640000000, 0.000097275000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.500000000000000, 0.222901640000000, 0.000097275000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 23 coordinates: [ 0.000000000000000, 0.222901640000000, 0.500097275000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 24 coordinates: [ 0.500000000000000, 0.222901640000000, 0.500097275000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 25 coordinates: [ 0.000000000000000, 0.222901640000000, 0.249902725000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.500000000000000, 0.222901640000000, 0.249902725000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.000000000000000, 0.222901640000000, 0.749902725000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 28 coordinates: [ 0.500000000000000, 0.222901640000000, 0.749902725000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 29 coordinates: [ 0.361451505000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.861451505000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 31 coordinates: [ 0.361451505000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 32 coordinates: [ 0.861451505000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 33 coordinates: [ 0.250000000000000, 0.277098360000000, 0.499902725000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 34 coordinates: [ 0.750000000000000, 0.277098360000000, 0.499902725000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 35 coordinates: [ 0.250000000000000, 0.277098360000000, 0.999902725000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 36 coordinates: [ 0.750000000000000, 0.277098360000000, 0.999902725000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 37 coordinates: [ 0.250000000000000, 0.277098360000000, 0.250097275000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 38 coordinates: [ 0.750000000000000, 0.277098360000000, 0.250097275000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 39 coordinates: [ 0.250000000000000, 0.277098360000000, 0.750097275000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 40 coordinates: [ 0.750000000000000, 0.277098360000000, 0.750097275000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 41 coordinates: [ 0.111451505000000, 0.000000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 42 coordinates: [ 0.611451505000000, 0.000000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 43 coordinates: [ 0.111451505000000, 0.000000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 44 coordinates: [ 0.611451505000000, 0.000000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 45 coordinates: [ 0.388548495000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 46 coordinates: [ 0.888548495000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 47 coordinates: [ 0.388548495000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 48 coordinates: [ 0.888548495000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 49 coordinates: [ 0.388548495000000, 0.000000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 50 coordinates: [ 0.888548495000000, 0.000000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 51 coordinates: [ 0.388548495000000, 0.000000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 52 coordinates: [ 0.888548495000000, 0.000000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 53 coordinates: [ 0.250000000000000, 0.722901640000000, 0.000097275000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 54 coordinates: [ 0.750000000000000, 0.722901640000000, 0.000097275000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 55 coordinates: [ 0.250000000000000, 0.722901640000000, 0.500097275000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 56 coordinates: [ 0.750000000000000, 0.722901640000000, 0.500097275000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 57 coordinates: [ 0.250000000000000, 0.722901640000000, 0.249902725000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 58 coordinates: [ 0.750000000000000, 0.722901640000000, 0.249902725000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 59 coordinates: [ 0.250000000000000, 0.722901640000000, 0.749902725000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 60 coordinates: [ 0.750000000000000, 0.722901640000000, 0.749902725000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 61 coordinates: [ 0.111451505000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 62 coordinates: [ 0.611451505000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 63 coordinates: [ 0.111451505000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 64 coordinates: [ 0.611451505000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cs # 65 coordinates: [ 0.375103030000000, 0.749993210000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 66 coordinates: [ 0.875103030000000, 0.749993210000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 67 coordinates: [ 0.375103030000000, 0.749993210000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 68 coordinates: [ 0.875103030000000, 0.749993210000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 69 coordinates: [ 0.375103030000000, 0.250006790000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 70 coordinates: [ 0.875103030000000, 0.250006790000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 71 coordinates: [ 0.375103030000000, 0.250006790000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 72 coordinates: [ 0.875103030000000, 0.250006790000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 73 coordinates: [ 0.124896970000000, 0.250006790000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 74 coordinates: [ 0.624896970000000, 0.250006790000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 75 coordinates: [ 0.124896970000000, 0.250006790000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 76 coordinates: [ 0.624896970000000, 0.250006790000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 77 coordinates: [ 0.124896970000000, 0.749993210000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 78 coordinates: [ 0.624896970000000, 0.749993210000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 79 coordinates: [ 0.124896970000000, 0.749993210000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 80 coordinates: [ 0.624896970000000, 0.749993210000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 81 coordinates: [ 0.125103030000000, 0.249993210000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 82 coordinates: [ 0.625103030000000, 0.249993210000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 83 coordinates: [ 0.125103030000000, 0.249993210000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 84 coordinates: [ 0.625103030000000, 0.249993210000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 85 coordinates: [ 0.125103030000000, 0.750006790000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 86 coordinates: [ 0.625103030000000, 0.750006790000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 87 coordinates: [ 0.125103030000000, 0.750006790000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 88 coordinates: [ 0.625103030000000, 0.750006790000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 89 coordinates: [ 0.374896970000000, 0.750006790000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 90 coordinates: [ 0.874896970000000, 0.750006790000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 91 coordinates: [ 0.374896970000000, 0.750006790000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 92 coordinates: [ 0.874896970000000, 0.750006790000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 93 coordinates: [ 0.374896970000000, 0.249993210000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 94 coordinates: [ 0.874896970000000, 0.249993210000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 95 coordinates: [ 0.374896970000000, 0.249993210000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 96 coordinates: [ 0.874896970000000, 0.249993210000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 77 - symbol: Pt # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 99 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 100 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 103 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 104 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 105 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 106 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 107 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 108 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 109 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 110 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 111 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 112 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 101born_effective_charge:- # 1 (Cl) - [ -0.543199600000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.104630450000000, -0.000332480000000 ] - [ -0.000000000000000, -0.000391000000000, -0.621951160000000 ]- # 2 (Cl) - [ -0.543199600000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.104630450000000, 0.000332480000000 ] - [ 0.000000000000000, 0.000391000000000, -0.621951160000000 ]- # 3 (Cl) - [ -1.104871250000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.543298200000000, -0.000113210000000 ] - [ -0.000000000000000, -0.000172590000000, -0.621955770000000 ]- # 4 (Cl) - [ -1.104871250000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -0.543298200000000, 0.000113210000000 ] - [ 0.000000000000000, 0.000172590000000, -0.621955770000000 ]- # 5 (Cl) - [ -1.104871250000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.543298200000000, -0.000113210000000 ] - [ -0.000000000000000, -0.000172590000000, -0.621955770000000 ]- # 6 (Cl) - 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