# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b356b35e-63b5-4858-8b8c-bac903aefe64/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 CsBeF3 / Pnma (62) / materials id 12262](https://mdr.nims.go.jp/datasets/6ba81ea7-872c-46bd-ba34-dee674c0d9aa) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.805729980000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.003541210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.582350490000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.814660590000000, 0.750000000000000, 0.678991480000000 ] mass: 9.012182 - symbol: Be # 2 coordinates: [ 0.314660590000000, 0.750000000000000, 0.821008520000000 ] mass: 9.012182 - symbol: Be # 3 coordinates: [ 0.185339410000000, 0.250000000000000, 0.321008520000000 ] mass: 9.012182 - symbol: Be # 4 coordinates: [ 0.685339410000000, 0.250000000000000, 0.178991480000000 ] mass: 9.012182 - symbol: F # 5 coordinates: [ 0.862811600000000, 0.250000000000000, 0.286086880000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.362811600000000, 0.250000000000000, 0.213913120000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.137188400000000, 0.750000000000000, 0.713913120000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.637188400000000, 0.750000000000000, 0.786086880000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.240463460000000, 0.036857570000000, 0.383372840000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.740463460000000, 0.463142430000000, 0.116627160000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.759536540000000, 0.536857570000000, 0.616627160000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.259536540000000, 0.963142430000000, 0.883372840000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.759536540000000, 0.963142430000000, 0.616627160000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.259536540000000, 0.536857570000000, 0.883372840000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.240463460000000, 0.463142430000000, 0.383372840000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.740463460000000, 0.036857570000000, 0.116627160000000 ] mass: 18.998403 - symbol: Cs # 17 coordinates: [ 0.236877700000000, 0.750000000000000, 0.101966820000000 ] mass: 132.905452 - symbol: Cs # 18 coordinates: [ 0.736877700000000, 0.750000000000000, 0.398033180000000 ] mass: 132.905452 - symbol: Cs # 19 coordinates: [ 0.763122300000000, 0.250000000000000, 0.898033180000000 ] mass: 132.905452 - symbol: Cs # 20 coordinates: [ 0.263122300000000, 0.250000000000000, 0.601966820000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.208084932811810, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.166568357744312, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.079476406319691 ] # c*unit_cell: lattice: - [ 4.805729980000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.003541210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.582350490000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.814660590000000, 0.750000000000000, 0.678991480000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.314660590000000, 0.750000000000000, 0.821008520000000 ] mass: 9.012182 reduced_to: 2 - symbol: Be # 3 coordinates: [ 0.185339410000000, 0.250000000000000, 0.321008520000000 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 4 coordinates: [ 0.685339410000000, 0.250000000000000, 0.178991480000000 ] mass: 9.012182 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.862811600000000, 0.250000000000000, 0.286086880000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.362811600000000, 0.250000000000000, 0.213913120000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.137188400000000, 0.750000000000000, 0.713913120000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.637188400000000, 0.750000000000000, 0.786086880000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.240463460000000, 0.036857570000000, 0.383372840000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.740463460000000, 0.463142430000000, 0.116627160000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.759536540000000, 0.536857570000000, 0.616627160000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.259536540000000, 0.963142430000000, 0.883372840000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.759536540000000, 0.963142430000000, 0.616627160000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.259536540000000, 0.536857570000000, 0.883372840000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.240463460000000, 0.463142430000000, 0.383372840000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.740463460000000, 0.036857570000000, 0.116627160000000 ] mass: 18.998403 reduced_to: 16 - symbol: Cs # 17 coordinates: [ 0.236877700000000, 0.750000000000000, 0.101966820000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.736877700000000, 0.750000000000000, 0.398033180000000 ] mass: 132.905452 reduced_to: 18 - symbol: Cs # 19 coordinates: [ 0.763122300000000, 0.250000000000000, 0.898033180000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 20 coordinates: [ 0.263122300000000, 0.250000000000000, 0.601966820000000 ] mass: 132.905452 reduced_to: 20supercell: lattice: - [ 14.417189940000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.007082420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.582350490000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.271553530000000, 0.375000000000000, 0.678991480000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.604886863333333, 0.375000000000000, 0.678991480000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 3 coordinates: [ 0.938220196666667, 0.375000000000000, 0.678991480000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 4 coordinates: [ 0.271553530000000, 0.875000000000000, 0.678991480000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 5 coordinates: [ 0.604886863333333, 0.875000000000000, 0.678991480000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 6 coordinates: [ 0.938220196666667, 0.875000000000000, 0.678991480000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 7 coordinates: [ 0.104886863333333, 0.375000000000000, 0.821008520000000 ] mass: 9.012182 reduced_to: 7 - symbol: Be # 8 coordinates: [ 0.438220196666667, 0.375000000000000, 0.821008520000000 ] mass: 9.012182 reduced_to: 7 - symbol: Be # 9 coordinates: [ 0.771553530000000, 0.375000000000000, 0.821008520000000 ] mass: 9.012182 reduced_to: 7 - symbol: Be # 10 coordinates: [ 0.104886863333333, 0.875000000000000, 0.821008520000000 ] mass: 9.012182 reduced_to: 7 - symbol: Be # 11 coordinates: [ 0.438220196666667, 0.875000000000000, 0.821008520000000 ] mass: 9.012182 reduced_to: 7 - symbol: Be # 12 coordinates: [ 0.771553530000000, 0.875000000000000, 0.821008520000000 ] mass: 9.012182 reduced_to: 7 - symbol: Be # 13 coordinates: [ 0.061779803333333, 0.125000000000000, 0.321008520000000 ] mass: 9.012182 reduced_to: 13 - symbol: Be # 14 coordinates: [ 0.395113136666667, 0.125000000000000, 0.321008520000000 ] mass: 9.012182 reduced_to: 13 - symbol: Be # 15 coordinates: [ 0.728446470000000, 0.125000000000000, 0.321008520000000 ] mass: 9.012182 reduced_to: 13 - symbol: Be # 16 coordinates: [ 0.061779803333333, 0.625000000000000, 0.321008520000000 ] mass: 9.012182 reduced_to: 13 - symbol: Be # 17 coordinates: [ 0.395113136666667, 0.625000000000000, 0.321008520000000 ] mass: 9.012182 reduced_to: 13 - symbol: Be # 18 coordinates: [ 0.728446470000000, 0.625000000000000, 0.321008520000000 ] mass: 9.012182 reduced_to: 13 - symbol: Be # 19 coordinates: [ 0.228446470000000, 0.125000000000000, 0.178991480000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 20 coordinates: [ 0.561779803333333, 0.125000000000000, 0.178991480000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 21 coordinates: [ 0.895113136666667, 0.125000000000000, 0.178991480000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 22 coordinates: [ 0.228446470000000, 0.625000000000000, 0.178991480000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 23 coordinates: [ 0.561779803333333, 0.625000000000000, 0.178991480000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 24 coordinates: [ 0.895113136666667, 0.625000000000000, 0.178991480000000 ] mass: 9.012182 reduced_to: 19 - symbol: F # 25 coordinates: [ 0.287603866666667, 0.125000000000000, 0.286086880000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.620937200000000, 0.125000000000000, 0.286086880000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.954270533333333, 0.125000000000000, 0.286086880000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 28 coordinates: [ 0.287603866666667, 0.625000000000000, 0.286086880000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 29 coordinates: [ 0.620937200000000, 0.625000000000000, 0.286086880000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 30 coordinates: [ 0.954270533333333, 0.625000000000000, 0.286086880000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 31 coordinates: [ 0.120937200000000, 0.125000000000000, 0.213913120000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 32 coordinates: [ 0.454270533333333, 0.125000000000000, 0.213913120000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 33 coordinates: [ 0.787603866666667, 0.125000000000000, 0.213913120000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 34 coordinates: [ 0.120937200000000, 0.625000000000000, 0.213913120000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 35 coordinates: [ 0.454270533333333, 0.625000000000000, 0.213913120000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 36 coordinates: [ 0.787603866666667, 0.625000000000000, 0.213913120000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 37 coordinates: [ 0.045729466666667, 0.375000000000000, 0.713913120000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.379062800000000, 0.375000000000000, 0.713913120000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.712396133333333, 0.375000000000000, 0.713913120000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 40 coordinates: [ 0.045729466666667, 0.875000000000000, 0.713913120000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 41 coordinates: [ 0.379062800000000, 0.875000000000000, 0.713913120000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 42 coordinates: [ 0.712396133333333, 0.875000000000000, 0.713913120000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 43 coordinates: [ 0.212396133333333, 0.375000000000000, 0.786086880000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 44 coordinates: [ 0.545729466666667, 0.375000000000000, 0.786086880000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 45 coordinates: [ 0.879062800000000, 0.375000000000000, 0.786086880000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 46 coordinates: [ 0.212396133333333, 0.875000000000000, 0.786086880000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 47 coordinates: [ 0.545729466666667, 0.875000000000000, 0.786086880000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 48 coordinates: [ 0.879062800000000, 0.875000000000000, 0.786086880000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 49 coordinates: [ 0.080154486666667, 0.018428785000000, 0.383372840000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.413487820000000, 0.018428785000000, 0.383372840000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.746821153333333, 0.018428785000000, 0.383372840000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 52 coordinates: [ 0.080154486666667, 0.518428785000000, 0.383372840000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 53 coordinates: [ 0.413487820000000, 0.518428785000000, 0.383372840000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 54 coordinates: [ 0.746821153333333, 0.518428785000000, 0.383372840000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 55 coordinates: [ 0.246821153333333, 0.231571215000000, 0.116627160000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 56 coordinates: [ 0.580154486666667, 0.231571215000000, 0.116627160000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 57 coordinates: [ 0.913487820000000, 0.231571215000000, 0.116627160000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 58 coordinates: [ 0.246821153333333, 0.731571215000000, 0.116627160000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 59 coordinates: [ 0.580154486666667, 0.731571215000000, 0.116627160000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 60 coordinates: [ 0.913487820000000, 0.731571215000000, 0.116627160000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 61 coordinates: [ 0.253178846666667, 0.268428785000000, 0.616627160000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.586512180000000, 0.268428785000000, 0.616627160000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 63 coordinates: [ 0.919845513333333, 0.268428785000000, 0.616627160000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 64 coordinates: [ 0.253178846666667, 0.768428785000000, 0.616627160000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 65 coordinates: [ 0.586512180000000, 0.768428785000000, 0.616627160000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 66 coordinates: [ 0.919845513333333, 0.768428785000000, 0.616627160000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 67 coordinates: [ 0.086512180000000, 0.481571215000000, 0.883372840000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 68 coordinates: [ 0.419845513333333, 0.481571215000000, 0.883372840000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 69 coordinates: [ 0.753178846666667, 0.481571215000000, 0.883372840000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 70 coordinates: [ 0.086512180000000, 0.981571215000000, 0.883372840000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 71 coordinates: [ 0.419845513333333, 0.981571215000000, 0.883372840000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 72 coordinates: [ 0.753178846666667, 0.981571215000000, 0.883372840000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 73 coordinates: [ 0.253178846666667, 0.481571215000000, 0.616627160000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 74 coordinates: [ 0.586512180000000, 0.481571215000000, 0.616627160000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 75 coordinates: [ 0.919845513333333, 0.481571215000000, 0.616627160000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 76 coordinates: [ 0.253178846666667, 0.981571215000000, 0.616627160000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 77 coordinates: [ 0.586512180000000, 0.981571215000000, 0.616627160000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 78 coordinates: [ 0.919845513333333, 0.981571215000000, 0.616627160000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 79 coordinates: [ 0.086512180000000, 0.268428785000000, 0.883372840000000 ] mass: 18.998403 reduced_to: 79 - symbol: F # 80 coordinates: [ 0.419845513333333, 0.268428785000000, 0.883372840000000 ] mass: 18.998403 reduced_to: 79 - symbol: F # 81 coordinates: [ 0.753178846666667, 0.268428785000000, 0.883372840000000 ] mass: 18.998403 reduced_to: 79 - symbol: F # 82 coordinates: [ 0.086512180000000, 0.768428785000000, 0.883372840000000 ] mass: 18.998403 reduced_to: 79 - symbol: F # 83 coordinates: [ 0.419845513333333, 0.768428785000000, 0.883372840000000 ] mass: 18.998403 reduced_to: 79 - symbol: F # 84 coordinates: [ 0.753178846666667, 0.768428785000000, 0.883372840000000 ] mass: 18.998403 reduced_to: 79 - symbol: F # 85 coordinates: [ 0.080154486666667, 0.231571215000000, 0.383372840000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 86 coordinates: [ 0.413487820000000, 0.231571215000000, 0.383372840000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 87 coordinates: [ 0.746821153333333, 0.231571215000000, 0.383372840000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 88 coordinates: [ 0.080154486666667, 0.731571215000000, 0.383372840000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 89 coordinates: [ 0.413487820000000, 0.731571215000000, 0.383372840000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 90 coordinates: [ 0.746821153333333, 0.731571215000000, 0.383372840000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 91 coordinates: [ 0.246821153333333, 0.018428785000000, 0.116627160000000 ] mass: 18.998403 reduced_to: 91 - symbol: F # 92 coordinates: [ 0.580154486666667, 0.018428785000000, 0.116627160000000 ] mass: 18.998403 reduced_to: 91 - symbol: F # 93 coordinates: [ 0.913487820000000, 0.018428785000000, 0.116627160000000 ] mass: 18.998403 reduced_to: 91 - symbol: F # 94 coordinates: [ 0.246821153333333, 0.518428785000000, 0.116627160000000 ] mass: 18.998403 reduced_to: 91 - symbol: F # 95 coordinates: [ 0.580154486666667, 0.518428785000000, 0.116627160000000 ] mass: 18.998403 reduced_to: 91 - symbol: F # 96 coordinates: [ 0.913487820000000, 0.518428785000000, 0.116627160000000 ] mass: 18.998403 reduced_to: 91 - symbol: Cs # 97 coordinates: [ 0.078959233333333, 0.375000000000000, 0.101966820000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 98 coordinates: [ 0.412292566666667, 0.375000000000000, 0.101966820000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 99 coordinates: [ 0.745625900000000, 0.375000000000000, 0.101966820000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 100 coordinates: [ 0.078959233333333, 0.875000000000000, 0.101966820000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 101 coordinates: [ 0.412292566666667, 0.875000000000000, 0.101966820000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 102 coordinates: [ 0.745625900000000, 0.875000000000000, 0.101966820000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 103 coordinates: [ 0.245625900000000, 0.375000000000000, 0.398033180000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 104 coordinates: [ 0.578959233333333, 0.375000000000000, 0.398033180000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 105 coordinates: [ 0.912292566666667, 0.375000000000000, 0.398033180000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 106 coordinates: [ 0.245625900000000, 0.875000000000000, 0.398033180000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 107 coordinates: [ 0.578959233333333, 0.875000000000000, 0.398033180000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 108 coordinates: [ 0.912292566666667, 0.875000000000000, 0.398033180000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 109 coordinates: [ 0.254374100000000, 0.125000000000000, 0.898033180000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 110 coordinates: [ 0.587707433333333, 0.125000000000000, 0.898033180000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 111 coordinates: [ 0.921040766666667, 0.125000000000000, 0.898033180000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 112 coordinates: [ 0.254374100000000, 0.625000000000000, 0.898033180000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 113 coordinates: [ 0.587707433333333, 0.625000000000000, 0.898033180000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 114 coordinates: [ 0.921040766666667, 0.625000000000000, 0.898033180000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 115 coordinates: [ 0.087707433333333, 0.125000000000000, 0.601966820000000 ] mass: 132.905452 reduced_to: 115 - symbol: Cs # 116 coordinates: [ 0.421040766666667, 0.125000000000000, 0.601966820000000 ] mass: 132.905452 reduced_to: 115 - symbol: Cs # 117 coordinates: [ 0.754374100000000, 0.125000000000000, 0.601966820000000 ] mass: 132.905452 reduced_to: 115 - symbol: Cs # 118 coordinates: [ 0.087707433333333, 0.625000000000000, 0.601966820000000 ] mass: 132.905452 reduced_to: 115 - symbol: Cs # 119 coordinates: [ 0.421040766666667, 0.625000000000000, 0.601966820000000 ] mass: 132.905452 reduced_to: 115 - symbol: Cs # 120 coordinates: [ 0.754374100000000, 0.625000000000000, 0.601966820000000 ] mass: 132.905452 reduced_to: 115born_effective_charge:- # 1 (Be) - [ 1.746339330000000, 0.000000000000000, -0.042109490000000 ] - [ 0.000000000000000, 1.800203570000000, 0.000000000000000 ] - [ 0.056612150000000, 0.000000000000000, 1.793029710000000 ]- # 2 (Be) - [ 1.746339330000000, 0.000000000000000, 0.042109490000000 ] - [ 0.000000000000000, 1.800203570000000, 0.000000000000000 ] - [ -0.056612150000000, 0.000000000000000, 1.793029710000001 ]- # 3 (Be) - [ 1.746339330000000, 0.000000000000000, -0.042109490000000 ] - [ 0.000000000000000, 1.800203570000000, 0.000000000000000 ] - [ 0.056612150000000, 0.000000000000000, 1.793029710000001 ]- # 4 (Be) - [ 1.746339330000000, 0.000000000000000, 0.042109490000000 ] - [ 0.000000000000000, 1.800203570000000, 0.000000000000000 ] - [ -0.056612150000000, 0.000000000000000, 1.793029710000001 ]- # 5 (F) - [ -1.233814700000000, 0.000000000000000, -0.371179410000000 ] - [ 0.000000000000000, -0.752737530000000, 0.000000000000000 ] - [ -0.349215780000000, 0.000000000000000, -1.008915450000000 ]- # 6 (F) - [ -1.233814700000000, 0.000000000000000, 0.371179410000000 ] - [ 0.000000000000000, -0.752737530000000, 0.000000000000000 ] - [ 0.349215780000000, 0.000000000000000, -1.008915450000000 ]- # 7 (F) - [ -1.233814700000000, 0.000000000000000, -0.371179410000000 ] - [ 0.000000000000000, -0.752737530000000, 0.000000000000000 ] - [ -0.349215780000000, 0.000000000000000, -1.008915450000000 ]- # 8 (F) - [ -1.233814700000000, 0.000000000000000, 0.371179410000000 ] - 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