# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3eff9498-7753-41d7-8aa1-d5f873b59d25/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 Cs2Pt3Se4 / Fmmm (69) / materials id 14338](https://mdr.nims.go.jp/datasets/17a87944-7558-4f6b-baa5-7fdaaee0d1dc) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Fmmm" number: 69 Hall_symbol: "-F 2 2"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 5.666392635000000, 6.843323215000000 ] # a - [ 3.313465640000000, 0.000000000000000, 6.843323215000000 ] # b - [ 3.313465640000000, 5.666392635000000, 0.000000000000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.053600270000000, 0.718029830000000, 0.281970170000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.718029830000000, 0.053600270000000, 0.946399730000000 ] mass: 78.960000 - symbol: Se # 3 coordinates: [ 0.946399730000000, 0.281970170000000, 0.718029830000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.281970170000000, 0.946399730000000, 0.053600270000000 ] mass: 78.960000 - symbol: Cs # 5 coordinates: [ 0.645969890000000, 0.645969890000000, 0.354030110000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.354030110000000, 0.354030110000000, 0.645969890000000 ] mass: 132.905452 - symbol: Pt # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 - symbol: Pt # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 - symbol: Pt # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reciprocal_lattice: # without 2pi - [ -0.150899406942394, 0.088239561253065, 0.073063917089878 ] # a* - [ 0.150899406942394, -0.088239561253065, 0.073063917089878 ] # b* - [ 0.150899406942394, 0.088239561253065, -0.073063917089878 ] # c*unit_cell: lattice: - [ 6.626931280000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.332785270000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.686646430000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.500000000000000, 0.667785220000000, 0.885815050000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.500000000000000, 0.332214780000000, 0.885815050000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.000000000000000, 0.332214780000000, 0.614184950000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.000000000000000, 0.667785220000000, 0.614184950000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.500000000000000, 0.167785220000000, 0.385815050000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 6 coordinates: [ 0.500000000000000, 0.832214780000000, 0.385815050000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 7 coordinates: [ 0.000000000000000, 0.832214780000000, 0.114184950000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 8 coordinates: [ 0.000000000000000, 0.167785220000000, 0.114184950000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 9 coordinates: [ 0.000000000000000, 0.667785220000000, 0.385815050000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 10 coordinates: [ 0.000000000000000, 0.332214780000000, 0.385815050000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 11 coordinates: [ 0.500000000000000, 0.332214780000000, 0.114184950000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 12 coordinates: [ 0.500000000000000, 0.667785220000000, 0.114184950000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 13 coordinates: [ 0.000000000000000, 0.167785220000000, 0.885815050000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 14 coordinates: [ 0.000000000000000, 0.832214780000000, 0.885815050000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 15 coordinates: [ 0.500000000000000, 0.832214780000000, 0.614184950000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 16 coordinates: [ 0.500000000000000, 0.167785220000000, 0.614184950000000 ] mass: 78.960000 reduced_to: 4 - symbol: Cs # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.645969890000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.854030110000000 ] mass: 132.905452 reduced_to: 18 - symbol: Cs # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.145969890000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.354030110000000 ] mass: 132.905452 reduced_to: 18 - symbol: Cs # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.145969890000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.354030110000000 ] mass: 132.905452 reduced_to: 18 - symbol: Cs # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.645969890000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.854030110000000 ] mass: 132.905452 reduced_to: 18 - symbol: Pt # 25 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 25 - symbol: Pt # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 26 - symbol: Pt # 27 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 27 - symbol: Pt # 28 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 25 - symbol: Pt # 29 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 26 - symbol: Pt # 30 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 27 - symbol: Pt # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 25 - symbol: Pt # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 26 - symbol: Pt # 33 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 27 - symbol: Pt # 34 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 25 - symbol: Pt # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 26 - symbol: Pt # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 27supercell: lattice: - [ 13.253862560000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 22.665570540000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.686646430000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.250000000000000, 0.333892610000000, 0.885815050000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.750000000000000, 0.333892610000000, 0.885815050000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 3 coordinates: [ 0.250000000000000, 0.833892610000000, 0.885815050000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.750000000000000, 0.833892610000000, 0.885815050000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 5 coordinates: [ 0.250000000000000, 0.166107390000000, 0.885815050000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.750000000000000, 0.166107390000000, 0.885815050000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 7 coordinates: [ 0.250000000000000, 0.666107390000000, 0.885815050000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 8 coordinates: [ 0.750000000000000, 0.666107390000000, 0.885815050000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 9 coordinates: [ 0.000000000000000, 0.166107390000000, 0.614184950000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.500000000000000, 0.166107390000000, 0.614184950000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 11 coordinates: [ 0.000000000000000, 0.666107390000000, 0.614184950000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 12 coordinates: [ 0.500000000000000, 0.666107390000000, 0.614184950000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 13 coordinates: [ 0.000000000000000, 0.333892610000000, 0.614184950000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.500000000000000, 0.333892610000000, 0.614184950000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 15 coordinates: [ 0.000000000000000, 0.833892610000000, 0.614184950000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 16 coordinates: [ 0.500000000000000, 0.833892610000000, 0.614184950000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 17 coordinates: [ 0.250000000000000, 0.083892610000000, 0.385815050000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 18 coordinates: [ 0.750000000000000, 0.083892610000000, 0.385815050000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 19 coordinates: [ 0.250000000000000, 0.583892610000000, 0.385815050000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 20 coordinates: [ 0.750000000000000, 0.583892610000000, 0.385815050000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 21 coordinates: [ 0.250000000000000, 0.416107390000000, 0.385815050000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 22 coordinates: [ 0.750000000000000, 0.416107390000000, 0.385815050000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 23 coordinates: [ 0.250000000000000, 0.916107390000000, 0.385815050000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 24 coordinates: [ 0.750000000000000, 0.916107390000000, 0.385815050000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 25 coordinates: [ 0.000000000000000, 0.416107390000000, 0.114184950000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 26 coordinates: [ 0.500000000000000, 0.416107390000000, 0.114184950000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 27 coordinates: [ 0.000000000000000, 0.916107390000000, 0.114184950000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 28 coordinates: [ 0.500000000000000, 0.916107390000000, 0.114184950000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 29 coordinates: [ 0.000000000000000, 0.083892610000000, 0.114184950000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 30 coordinates: [ 0.500000000000000, 0.083892610000000, 0.114184950000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 31 coordinates: [ 0.000000000000000, 0.583892610000000, 0.114184950000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 32 coordinates: [ 0.500000000000000, 0.583892610000000, 0.114184950000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 33 coordinates: [ 0.000000000000000, 0.333892610000000, 0.385815050000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 34 coordinates: [ 0.500000000000000, 0.333892610000000, 0.385815050000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 35 coordinates: [ 0.000000000000000, 0.833892610000000, 0.385815050000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 36 coordinates: [ 0.500000000000000, 0.833892610000000, 0.385815050000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 37 coordinates: [ 0.000000000000000, 0.166107390000000, 0.385815050000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 38 coordinates: [ 0.500000000000000, 0.166107390000000, 0.385815050000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 39 coordinates: [ 0.000000000000000, 0.666107390000000, 0.385815050000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 40 coordinates: [ 0.500000000000000, 0.666107390000000, 0.385815050000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 41 coordinates: [ 0.250000000000000, 0.166107390000000, 0.114184950000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 42 coordinates: [ 0.750000000000000, 0.166107390000000, 0.114184950000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 43 coordinates: [ 0.250000000000000, 0.666107390000000, 0.114184950000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 44 coordinates: [ 0.750000000000000, 0.666107390000000, 0.114184950000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 45 coordinates: [ 0.250000000000000, 0.333892610000000, 0.114184950000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 46 coordinates: [ 0.750000000000000, 0.333892610000000, 0.114184950000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 47 coordinates: [ 0.250000000000000, 0.833892610000000, 0.114184950000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 48 coordinates: [ 0.750000000000000, 0.833892610000000, 0.114184950000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 49 coordinates: [ 0.000000000000000, 0.083892610000000, 0.885815050000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 50 coordinates: [ 0.500000000000000, 0.083892610000000, 0.885815050000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 51 coordinates: [ 0.000000000000000, 0.583892610000000, 0.885815050000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 52 coordinates: [ 0.500000000000000, 0.583892610000000, 0.885815050000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 53 coordinates: [ 0.000000000000000, 0.416107390000000, 0.885815050000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 54 coordinates: [ 0.500000000000000, 0.416107390000000, 0.885815050000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 55 coordinates: [ 0.000000000000000, 0.916107390000000, 0.885815050000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 56 coordinates: [ 0.500000000000000, 0.916107390000000, 0.885815050000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 57 coordinates: [ 0.250000000000000, 0.416107390000000, 0.614184950000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 58 coordinates: [ 0.750000000000000, 0.416107390000000, 0.614184950000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 59 coordinates: [ 0.250000000000000, 0.916107390000000, 0.614184950000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 60 coordinates: [ 0.750000000000000, 0.916107390000000, 0.614184950000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 61 coordinates: [ 0.250000000000000, 0.083892610000000, 0.614184950000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 62 coordinates: [ 0.750000000000000, 0.083892610000000, 0.614184950000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 63 coordinates: [ 0.250000000000000, 0.583892610000000, 0.614184950000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 64 coordinates: [ 0.750000000000000, 0.583892610000000, 0.614184950000000 ] mass: 78.960000 reduced_to: 13 - symbol: Cs # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.645969890000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.645969890000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.645969890000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.645969890000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 69 coordinates: [ 0.250000000000000, 0.000000000000000, 0.854030110000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 70 coordinates: [ 0.750000000000000, 0.000000000000000, 0.854030110000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 71 coordinates: [ 0.250000000000000, 0.500000000000000, 0.854030110000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 72 coordinates: [ 0.750000000000000, 0.500000000000000, 0.854030110000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.145969890000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 74 coordinates: [ 0.500000000000000, 0.250000000000000, 0.145969890000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 75 coordinates: [ 0.000000000000000, 0.750000000000000, 0.145969890000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.145969890000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 77 coordinates: [ 0.250000000000000, 0.250000000000000, 0.354030110000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 78 coordinates: [ 0.750000000000000, 0.250000000000000, 0.354030110000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 79 coordinates: [ 0.250000000000000, 0.750000000000000, 0.354030110000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.354030110000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 81 coordinates: [ 0.250000000000000, 0.000000000000000, 0.145969890000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 82 coordinates: [ 0.750000000000000, 0.000000000000000, 0.145969890000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 83 coordinates: [ 0.250000000000000, 0.500000000000000, 0.145969890000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 84 coordinates: [ 0.750000000000000, 0.500000000000000, 0.145969890000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.354030110000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.354030110000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.354030110000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.354030110000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 89 coordinates: [ 0.250000000000000, 0.250000000000000, 0.645969890000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 90 coordinates: [ 0.750000000000000, 0.250000000000000, 0.645969890000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 91 coordinates: [ 0.250000000000000, 0.750000000000000, 0.645969890000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 92 coordinates: [ 0.750000000000000, 0.750000000000000, 0.645969890000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 93 coordinates: [ 0.000000000000000, 0.250000000000000, 0.854030110000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 94 coordinates: [ 0.500000000000000, 0.250000000000000, 0.854030110000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 95 coordinates: [ 0.000000000000000, 0.750000000000000, 0.854030110000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 96 coordinates: [ 0.500000000000000, 0.750000000000000, 0.854030110000000 ] mass: 132.905452 reduced_to: 69 - symbol: Pt # 97 coordinates: [ 0.375000000000000, 0.375000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 98 coordinates: [ 0.875000000000000, 0.375000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 99 coordinates: [ 0.375000000000000, 0.875000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 100 coordinates: [ 0.875000000000000, 0.875000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 101 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 102 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 103 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 104 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 105 coordinates: [ 0.125000000000000, 0.125000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 106 coordinates: [ 0.625000000000000, 0.125000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 107 coordinates: [ 0.125000000000000, 0.625000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 108 coordinates: [ 0.625000000000000, 0.625000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 109 coordinates: [ 0.375000000000000, 0.125000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 110 coordinates: [ 0.875000000000000, 0.125000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 111 coordinates: [ 0.375000000000000, 0.625000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 112 coordinates: [ 0.875000000000000, 0.625000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 113 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 114 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 115 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 116 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 117 coordinates: [ 0.125000000000000, 0.375000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 118 coordinates: [ 0.625000000000000, 0.375000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 119 coordinates: [ 0.125000000000000, 0.875000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 105 - 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