# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/89a9d76a-091c-431d-9e64-2ce1a8ef61b7/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 Li2PtF6 / P4_2/mnm (136) / materials id 13986](https://mdr.nims.go.jp/datasets/e4146149-6923-4ed3-9cd5-a675732df7ea) ## 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: "P4_2/mnm" number: 136 Hall_symbol: "-P 4n 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.629863390000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.629863390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.153695859999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.336417710000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.836417710000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.663582290000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.163582290000000 ] mass: 6.941000 - symbol: F # 5 coordinates: [ 0.806709790000000, 0.193290210000000, 0.662122600000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.693290210000000, 0.693290210000000, 0.837877400000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.202518340000000, 0.797481660000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.297481660000000, 0.297481660000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.797481660000000, 0.202518340000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.702518340000000, 0.702518340000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.693290210000000, 0.693290210000000, 0.162122600000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.806709790000000, 0.193290210000000, 0.337877400000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.306709790000000, 0.306709790000000, 0.837877400000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.193290210000000, 0.806709790000000, 0.662122600000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.306709790000000, 0.306709790000000, 0.162122600000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.193290210000000, 0.806709790000000, 0.337877400000000 ] mass: 18.998403 - symbol: Pt # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 - symbol: Pt # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reciprocal_lattice: # without 2pi - [ 0.215989094226817, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.215989094226817, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.109245491143071 ] # c*unit_cell: lattice: - [ 4.629863390000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.629863390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.153695859999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.336417710000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.836417710000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.663582290000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.163582290000000 ] mass: 6.941000 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.806709790000000, 0.193290210000000, 0.662122600000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.693290210000000, 0.693290210000000, 0.837877400000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.202518340000000, 0.797481660000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.297481660000000, 0.297481660000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.797481660000000, 0.202518340000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.702518340000000, 0.702518340000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.693290210000000, 0.693290210000000, 0.162122600000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.806709790000000, 0.193290210000000, 0.337877400000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.306709790000000, 0.306709790000000, 0.837877400000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.193290210000000, 0.806709790000000, 0.662122600000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.306709790000000, 0.306709790000000, 0.162122600000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.193290210000000, 0.806709790000000, 0.337877400000000 ] mass: 18.998403 reduced_to: 16 - symbol: Pt # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 17 - symbol: Pt # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 18supercell: lattice: - [ 9.259726779999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.259726779999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.307391719999998 ] # c points: - symbol: Li # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.168208855000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.168208855000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.168208855000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.168208855000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.668208855000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.668208855000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.668208855000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.668208855000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.418208855000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.418208855000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.418208855000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.418208855000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.918208855000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.918208855000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.918208855000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.918208855000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.331791145000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.331791145000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.331791145000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.331791145000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.831791145000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.831791145000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 23 coordinates: [ 0.250000000000000, 0.750000000000000, 0.831791145000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.831791145000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.081791145000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.081791145000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.081791145000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.081791145000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.581791145000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.581791145000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.581791145000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.581791145000000 ] mass: 6.941000 reduced_to: 25 - symbol: F # 33 coordinates: [ 0.403354895000000, 0.096645105000000, 0.331061300000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.903354895000000, 0.096645105000000, 0.331061300000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.403354895000000, 0.596645105000000, 0.331061300000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 36 coordinates: [ 0.903354895000000, 0.596645105000000, 0.331061300000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 37 coordinates: [ 0.403354895000000, 0.096645105000000, 0.831061300000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 38 coordinates: [ 0.903354895000000, 0.096645105000000, 0.831061300000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 39 coordinates: [ 0.403354895000000, 0.596645105000000, 0.831061300000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 40 coordinates: [ 0.903354895000000, 0.596645105000000, 0.831061300000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 41 coordinates: [ 0.346645105000000, 0.346645105000000, 0.418938700000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.846645105000000, 0.346645105000000, 0.418938700000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.346645105000000, 0.846645105000000, 0.418938700000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 44 coordinates: [ 0.846645105000000, 0.846645105000000, 0.418938700000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 45 coordinates: [ 0.346645105000000, 0.346645105000000, 0.918938700000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 46 coordinates: [ 0.846645105000000, 0.346645105000000, 0.918938700000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 47 coordinates: [ 0.346645105000000, 0.846645105000000, 0.918938700000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 48 coordinates: [ 0.846645105000000, 0.846645105000000, 0.918938700000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 49 coordinates: [ 0.101259170000000, 0.398740830000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.601259170000000, 0.398740830000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.101259170000000, 0.898740830000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 52 coordinates: [ 0.601259170000000, 0.898740830000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 53 coordinates: [ 0.101259170000000, 0.398740830000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 54 coordinates: [ 0.601259170000000, 0.398740830000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 55 coordinates: [ 0.101259170000000, 0.898740830000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 56 coordinates: [ 0.601259170000000, 0.898740830000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 57 coordinates: [ 0.148740830000000, 0.148740830000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.648740830000000, 0.148740830000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 59 coordinates: [ 0.148740830000000, 0.648740830000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 60 coordinates: [ 0.648740830000000, 0.648740830000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 61 coordinates: [ 0.148740830000000, 0.148740830000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 62 coordinates: [ 0.648740830000000, 0.148740830000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 63 coordinates: [ 0.148740830000000, 0.648740830000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 64 coordinates: [ 0.648740830000000, 0.648740830000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 65 coordinates: [ 0.398740830000000, 0.101259170000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.898740830000000, 0.101259170000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 67 coordinates: [ 0.398740830000000, 0.601259170000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 68 coordinates: [ 0.898740830000000, 0.601259170000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 69 coordinates: [ 0.398740830000000, 0.101259170000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 70 coordinates: [ 0.898740830000000, 0.101259170000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 71 coordinates: [ 0.398740830000000, 0.601259170000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 72 coordinates: [ 0.898740830000000, 0.601259170000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 73 coordinates: [ 0.351259170000000, 0.351259170000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 74 coordinates: [ 0.851259170000000, 0.351259170000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 75 coordinates: [ 0.351259170000000, 0.851259170000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 76 coordinates: [ 0.851259170000000, 0.851259170000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 77 coordinates: [ 0.351259170000000, 0.351259170000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 78 coordinates: [ 0.851259170000000, 0.351259170000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 79 coordinates: [ 0.351259170000000, 0.851259170000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 80 coordinates: [ 0.851259170000000, 0.851259170000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 81 coordinates: [ 0.346645105000000, 0.346645105000000, 0.081061300000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 82 coordinates: [ 0.846645105000000, 0.346645105000000, 0.081061300000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 83 coordinates: [ 0.346645105000000, 0.846645105000000, 0.081061300000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 84 coordinates: [ 0.846645105000000, 0.846645105000000, 0.081061300000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 85 coordinates: [ 0.346645105000000, 0.346645105000000, 0.581061300000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 86 coordinates: [ 0.846645105000000, 0.346645105000000, 0.581061300000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 87 coordinates: [ 0.346645105000000, 0.846645105000000, 0.581061300000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 88 coordinates: [ 0.846645105000000, 0.846645105000000, 0.581061300000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 89 coordinates: [ 0.403354895000000, 0.096645105000000, 0.168938700000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 90 coordinates: [ 0.903354895000000, 0.096645105000000, 0.168938700000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 91 coordinates: [ 0.403354895000000, 0.596645105000000, 0.168938700000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 92 coordinates: [ 0.903354895000000, 0.596645105000000, 0.168938700000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 93 coordinates: [ 0.403354895000000, 0.096645105000000, 0.668938700000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 94 coordinates: [ 0.903354895000000, 0.096645105000000, 0.668938700000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 95 coordinates: [ 0.403354895000000, 0.596645105000000, 0.668938700000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 96 coordinates: [ 0.903354895000000, 0.596645105000000, 0.668938700000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 97 coordinates: [ 0.153354895000000, 0.153354895000000, 0.418938700000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 98 coordinates: [ 0.653354895000000, 0.153354895000000, 0.418938700000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 99 coordinates: [ 0.153354895000000, 0.653354895000000, 0.418938700000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 100 coordinates: [ 0.653354895000000, 0.653354895000000, 0.418938700000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 101 coordinates: [ 0.153354895000000, 0.153354895000000, 0.918938700000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 102 coordinates: [ 0.653354895000000, 0.153354895000000, 0.918938700000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 103 coordinates: [ 0.153354895000000, 0.653354895000000, 0.918938700000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 104 coordinates: [ 0.653354895000000, 0.653354895000000, 0.918938700000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 105 coordinates: [ 0.096645105000000, 0.403354895000000, 0.331061300000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 106 coordinates: [ 0.596645105000000, 0.403354895000000, 0.331061300000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 107 coordinates: [ 0.096645105000000, 0.903354895000000, 0.331061300000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 108 coordinates: [ 0.596645105000000, 0.903354895000000, 0.331061300000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 109 coordinates: [ 0.096645105000000, 0.403354895000000, 0.831061300000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 110 coordinates: [ 0.596645105000000, 0.403354895000000, 0.831061300000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 111 coordinates: [ 0.096645105000000, 0.903354895000000, 0.831061300000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 112 coordinates: [ 0.596645105000000, 0.903354895000000, 0.831061300000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 113 coordinates: [ 0.153354895000000, 0.153354895000000, 0.081061300000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 114 coordinates: [ 0.653354895000000, 0.153354895000000, 0.081061300000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 115 coordinates: [ 0.153354895000000, 0.653354895000000, 0.081061300000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 116 coordinates: [ 0.653354895000000, 0.653354895000000, 0.081061300000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 117 coordinates: [ 0.153354895000000, 0.153354895000000, 0.581061300000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 118 coordinates: [ 0.653354895000000, 0.153354895000000, 0.581061300000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 119 coordinates: [ 0.153354895000000, 0.653354895000000, 0.581061300000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 120 coordinates: [ 0.653354895000000, 0.653354895000000, 0.581061300000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 121 coordinates: [ 0.096645105000000, 0.403354895000000, 0.168938700000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 122 coordinates: [ 0.596645105000000, 0.403354895000000, 0.168938700000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 123 coordinates: [ 0.096645105000000, 0.903354895000000, 0.168938700000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 124 coordinates: [ 0.596645105000000, 0.903354895000000, 0.168938700000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 125 coordinates: [ 0.096645105000000, 0.403354895000000, 0.668938700000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 126 coordinates: [ 0.596645105000000, 0.403354895000000, 0.668938700000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 127 coordinates: [ 0.096645105000000, 0.903354895000000, 0.668938700000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 128 coordinates: [ 0.596645105000000, 0.903354895000000, 0.668938700000000 ] mass: 18.998403 reduced_to: 121 - symbol: Pt # 129 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 129 - symbol: Pt # 130 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 129 - symbol: Pt # 131 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 129 - symbol: Pt # 132 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 129 - symbol: Pt # 133 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 129 - symbol: Pt # 134 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 129 - symbol: Pt # 135 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 129 - symbol: Pt # 136 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 129 - symbol: Pt # 137 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 137 - symbol: Pt # 138 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 137 - symbol: Pt # 139 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 137 - symbol: Pt # 140 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 137 - symbol: Pt # 141 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 137 - symbol: Pt # 142 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 137 - symbol: Pt # 143 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 137 - symbol: Pt # 144 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 137born_effective_charge:- # 1 (Li) - [ 1.192746340000000, -0.099335210000000, 0.000000000000000 ] - [ -0.099335210000000, 1.192746340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.238635980000000 ]- # 2 (Li) - [ 1.192746340000000, 0.099335210000000, 0.000000000000000 ] - [ 0.099335210000000, 1.192746340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.238635980000000 ]- # 3 (Li) - [ 1.192746340000000, -0.099335210000000, 0.000000000000000 ] - [ -0.099335210000000, 1.192746340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.238635980000000 ]- # 4 (Li) - [ 1.192746340000000, 0.099335210000000, 0.000000000000000 ] - [ 0.099335210000000, 1.192746340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.238635980000000 ]- # 5 (F) - [ -0.726304890000000, 0.289467260000000, 0.362298900000000 ] - [ 0.289467260000000, -0.726304890000000, -0.362298900000000 ] - [ 0.359182830000000, -0.359182830000000, -1.164023910000000 ]- # 6 (F) - [ -0.726304890000000, -0.289467260000000, 0.362298900000000 ] - [ -0.289467260000000, -0.726304890000000, 0.362298900000000 ] - [ 0.359182830000000, 0.359182830000000, -1.164023910000000 ]- # 7 (F) - [ -1.117491920000000, 0.675149130000000, 0.000000000000000 ] - [ 0.675149130000000, -1.117491920000000, 0.000000000000000 ] - 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