# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0048c253-fad4-4796-bfec-354ec12f7e0d/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 Cs2MgH4 / Pnma (62) / materials id 644236](https://mdr.nims.go.jp/datasets/4513610f-b8b6-429a-ad17-dd5b2e1a5bbd) ## 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.482998670000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.419720040000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.326475020000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.154819740000000, 0.750000000000000, 0.908731340000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.654819740000000, 0.750000000000000, 0.591268660000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.845180260000000, 0.250000000000000, 0.091268660000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.345180260000000, 0.250000000000000, 0.408731340000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.485932980000000, 0.750000000000000, 0.192879620000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.985932980000000, 0.750000000000000, 0.307120380000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.514067020000000, 0.250000000000000, 0.807120380000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.014067020000000, 0.250000000000000, 0.692879620000000 ] mass: 132.905452 - symbol: Mg # 9 coordinates: [ 0.733181620000000, 0.750000000000000, 0.918726310000000 ] mass: 24.305000 - symbol: Mg # 10 coordinates: [ 0.233181620000000, 0.750000000000000, 0.581273690000000 ] mass: 24.305000 - symbol: Mg # 11 coordinates: [ 0.266818380000000, 0.250000000000000, 0.081273690000000 ] mass: 24.305000 - symbol: Mg # 12 coordinates: [ 0.766818380000000, 0.250000000000000, 0.418726310000000 ] mass: 24.305000 - symbol: H # 13 coordinates: [ 0.515172420000000, 0.750000000000000, 0.907754900000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.015172420000000, 0.750000000000000, 0.592245100000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.484827580000000, 0.250000000000000, 0.092245100000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.984827580000000, 0.250000000000000, 0.407754900000000 ] mass: 1.007940 - symbol: H # 17 coordinates: [ 0.809656130000000, 0.750000000000000, 0.072691520000000 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.309656130000000, 0.750000000000000, 0.427308480000000 ] mass: 1.007940 - symbol: H # 19 coordinates: [ 0.190343870000000, 0.250000000000000, 0.927308480000000 ] mass: 1.007940 - symbol: H # 20 coordinates: [ 0.690343870000000, 0.250000000000000, 0.572691520000000 ] mass: 1.007940 - symbol: H # 21 coordinates: [ 0.815315230000000, 0.513699470000000, 0.848401670000000 ] mass: 1.007940 - symbol: H # 22 coordinates: [ 0.315315230000000, 0.986300530000000, 0.651598330000000 ] mass: 1.007940 - symbol: H # 23 coordinates: [ 0.184684770000000, 0.013699470000000, 0.151598330000000 ] mass: 1.007940 - symbol: H # 24 coordinates: [ 0.684684770000000, 0.486300530000000, 0.348401670000000 ] mass: 1.007940 - symbol: H # 25 coordinates: [ 0.184684770000000, 0.486300530000000, 0.151598330000000 ] mass: 1.007940 - symbol: H # 26 coordinates: [ 0.684684770000000, 0.013699470000000, 0.348401670000000 ] mass: 1.007940 - symbol: H # 27 coordinates: [ 0.815315230000000, 0.986300530000000, 0.848401670000000 ] mass: 1.007940 - symbol: H # 28 coordinates: [ 0.315315230000000, 0.513699470000000, 0.651598330000000 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ 0.117882842954636, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.155770032613447, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.088288721622060 ] # c*unit_cell: lattice: - [ 8.482998670000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.419720040000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.326475020000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.154819740000000, 0.750000000000000, 0.908731340000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.654819740000000, 0.750000000000000, 0.591268660000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.845180260000000, 0.250000000000000, 0.091268660000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.345180260000000, 0.250000000000000, 0.408731340000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.485932980000000, 0.750000000000000, 0.192879620000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.985932980000000, 0.750000000000000, 0.307120380000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.514067020000000, 0.250000000000000, 0.807120380000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.014067020000000, 0.250000000000000, 0.692879620000000 ] mass: 132.905452 reduced_to: 8 - symbol: Mg # 9 coordinates: [ 0.733181620000000, 0.750000000000000, 0.918726310000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.233181620000000, 0.750000000000000, 0.581273690000000 ] mass: 24.305000 reduced_to: 10 - symbol: Mg # 11 coordinates: [ 0.266818380000000, 0.250000000000000, 0.081273690000000 ] mass: 24.305000 reduced_to: 11 - symbol: Mg # 12 coordinates: [ 0.766818380000000, 0.250000000000000, 0.418726310000000 ] mass: 24.305000 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.515172420000000, 0.750000000000000, 0.907754900000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.015172420000000, 0.750000000000000, 0.592245100000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.484827580000000, 0.250000000000000, 0.092245100000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.984827580000000, 0.250000000000000, 0.407754900000000 ] mass: 1.007940 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.809656130000000, 0.750000000000000, 0.072691520000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.309656130000000, 0.750000000000000, 0.427308480000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.190343870000000, 0.250000000000000, 0.927308480000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.690343870000000, 0.250000000000000, 0.572691520000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.815315230000000, 0.513699470000000, 0.848401670000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.315315230000000, 0.986300530000000, 0.651598330000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.184684770000000, 0.013699470000000, 0.151598330000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 24 coordinates: [ 0.684684770000000, 0.486300530000000, 0.348401670000000 ] mass: 1.007940 reduced_to: 24 - symbol: H # 25 coordinates: [ 0.184684770000000, 0.486300530000000, 0.151598330000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.684684770000000, 0.013699470000000, 0.348401670000000 ] mass: 1.007940 reduced_to: 26 - symbol: H # 27 coordinates: [ 0.815315230000000, 0.986300530000000, 0.848401670000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 28 coordinates: [ 0.315315230000000, 0.513699470000000, 0.651598330000000 ] mass: 1.007940 reduced_to: 28supercell: lattice: - [ 16.965997340000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.839440079999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.326475020000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.077409870000000, 0.375000000000000, 0.908731340000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.577409870000000, 0.375000000000000, 0.908731340000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.077409870000000, 0.875000000000000, 0.908731340000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.577409870000000, 0.875000000000000, 0.908731340000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.327409870000000, 0.375000000000000, 0.591268660000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.827409870000000, 0.375000000000000, 0.591268660000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.327409870000000, 0.875000000000000, 0.591268660000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.827409870000000, 0.875000000000000, 0.591268660000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.422590130000000, 0.125000000000000, 0.091268660000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.922590130000000, 0.125000000000000, 0.091268660000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.422590130000000, 0.625000000000000, 0.091268660000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.922590130000000, 0.625000000000000, 0.091268660000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.172590130000000, 0.125000000000000, 0.408731340000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.672590130000000, 0.125000000000000, 0.408731340000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.172590130000000, 0.625000000000000, 0.408731340000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.672590130000000, 0.625000000000000, 0.408731340000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 17 coordinates: [ 0.242966490000000, 0.375000000000000, 0.192879620000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.742966490000000, 0.375000000000000, 0.192879620000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.242966490000000, 0.875000000000000, 0.192879620000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 20 coordinates: [ 0.742966490000000, 0.875000000000000, 0.192879620000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 21 coordinates: [ 0.492966490000000, 0.375000000000000, 0.307120380000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.992966490000000, 0.375000000000000, 0.307120380000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 23 coordinates: [ 0.492966490000000, 0.875000000000000, 0.307120380000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 24 coordinates: [ 0.992966490000000, 0.875000000000000, 0.307120380000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 25 coordinates: [ 0.257033510000000, 0.125000000000000, 0.807120380000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.757033510000000, 0.125000000000000, 0.807120380000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 27 coordinates: [ 0.257033510000000, 0.625000000000000, 0.807120380000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 28 coordinates: [ 0.757033510000000, 0.625000000000000, 0.807120380000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 29 coordinates: [ 0.007033510000000, 0.125000000000000, 0.692879620000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 30 coordinates: [ 0.507033510000000, 0.125000000000000, 0.692879620000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 31 coordinates: [ 0.007033510000000, 0.625000000000000, 0.692879620000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 32 coordinates: [ 0.507033510000000, 0.625000000000000, 0.692879620000000 ] mass: 132.905452 reduced_to: 29 - symbol: Mg # 33 coordinates: [ 0.366590810000000, 0.375000000000000, 0.918726310000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 34 coordinates: [ 0.866590810000000, 0.375000000000000, 0.918726310000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 35 coordinates: [ 0.366590810000000, 0.875000000000000, 0.918726310000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 36 coordinates: [ 0.866590810000000, 0.875000000000000, 0.918726310000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 37 coordinates: [ 0.116590810000000, 0.375000000000000, 0.581273690000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 38 coordinates: [ 0.616590810000000, 0.375000000000000, 0.581273690000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 39 coordinates: [ 0.116590810000000, 0.875000000000000, 0.581273690000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 40 coordinates: [ 0.616590810000000, 0.875000000000000, 0.581273690000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 41 coordinates: [ 0.133409190000000, 0.125000000000000, 0.081273690000000 ] mass: 24.305000 reduced_to: 41 - symbol: Mg # 42 coordinates: [ 0.633409190000000, 0.125000000000000, 0.081273690000000 ] mass: 24.305000 reduced_to: 41 - symbol: Mg # 43 coordinates: [ 0.133409190000000, 0.625000000000000, 0.081273690000000 ] mass: 24.305000 reduced_to: 41 - symbol: Mg # 44 coordinates: [ 0.633409190000000, 0.625000000000000, 0.081273690000000 ] mass: 24.305000 reduced_to: 41 - symbol: Mg # 45 coordinates: [ 0.383409190000000, 0.125000000000000, 0.418726310000000 ] mass: 24.305000 reduced_to: 45 - symbol: Mg # 46 coordinates: [ 0.883409190000000, 0.125000000000000, 0.418726310000000 ] mass: 24.305000 reduced_to: 45 - symbol: Mg # 47 coordinates: [ 0.383409190000000, 0.625000000000000, 0.418726310000000 ] mass: 24.305000 reduced_to: 45 - symbol: Mg # 48 coordinates: [ 0.883409190000000, 0.625000000000000, 0.418726310000000 ] mass: 24.305000 reduced_to: 45 - symbol: H # 49 coordinates: [ 0.257586210000000, 0.375000000000000, 0.907754900000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.757586210000000, 0.375000000000000, 0.907754900000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.257586210000000, 0.875000000000000, 0.907754900000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 52 coordinates: [ 0.757586210000000, 0.875000000000000, 0.907754900000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 53 coordinates: [ 0.007586210000000, 0.375000000000000, 0.592245100000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 54 coordinates: [ 0.507586210000000, 0.375000000000000, 0.592245100000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 55 coordinates: [ 0.007586210000000, 0.875000000000000, 0.592245100000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 56 coordinates: [ 0.507586210000000, 0.875000000000000, 0.592245100000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 57 coordinates: [ 0.242413790000000, 0.125000000000000, 0.092245100000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 58 coordinates: [ 0.742413790000000, 0.125000000000000, 0.092245100000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 59 coordinates: [ 0.242413790000000, 0.625000000000000, 0.092245100000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 60 coordinates: [ 0.742413790000000, 0.625000000000000, 0.092245100000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 61 coordinates: [ 0.492413790000000, 0.125000000000000, 0.407754900000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 62 coordinates: [ 0.992413790000000, 0.125000000000000, 0.407754900000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 63 coordinates: [ 0.492413790000000, 0.625000000000000, 0.407754900000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 64 coordinates: [ 0.992413790000000, 0.625000000000000, 0.407754900000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 65 coordinates: [ 0.404828065000000, 0.375000000000000, 0.072691520000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 66 coordinates: [ 0.904828065000000, 0.375000000000000, 0.072691520000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 67 coordinates: [ 0.404828065000000, 0.875000000000000, 0.072691520000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 68 coordinates: [ 0.904828065000000, 0.875000000000000, 0.072691520000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 69 coordinates: [ 0.154828065000000, 0.375000000000000, 0.427308480000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 70 coordinates: [ 0.654828065000000, 0.375000000000000, 0.427308480000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 71 coordinates: [ 0.154828065000000, 0.875000000000000, 0.427308480000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 72 coordinates: [ 0.654828065000000, 0.875000000000000, 0.427308480000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 73 coordinates: [ 0.095171935000000, 0.125000000000000, 0.927308480000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 74 coordinates: [ 0.595171935000000, 0.125000000000000, 0.927308480000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 75 coordinates: [ 0.095171935000000, 0.625000000000000, 0.927308480000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 76 coordinates: [ 0.595171935000000, 0.625000000000000, 0.927308480000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 77 coordinates: [ 0.345171935000000, 0.125000000000000, 0.572691520000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 78 coordinates: [ 0.845171935000000, 0.125000000000000, 0.572691520000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 79 coordinates: [ 0.345171935000000, 0.625000000000000, 0.572691520000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 80 coordinates: [ 0.845171935000000, 0.625000000000000, 0.572691520000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 81 coordinates: [ 0.407657615000000, 0.256849735000000, 0.848401670000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 82 coordinates: [ 0.907657615000000, 0.256849735000000, 0.848401670000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 83 coordinates: [ 0.407657615000000, 0.756849735000000, 0.848401670000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 84 coordinates: [ 0.907657615000000, 0.756849735000000, 0.848401670000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 85 coordinates: [ 0.157657615000000, 0.493150265000000, 0.651598330000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 86 coordinates: [ 0.657657615000000, 0.493150265000000, 0.651598330000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 87 coordinates: [ 0.157657615000000, 0.993150265000000, 0.651598330000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 88 coordinates: [ 0.657657615000000, 0.993150265000000, 0.651598330000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 89 coordinates: [ 0.092342385000000, 0.006849735000000, 0.151598330000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 90 coordinates: [ 0.592342385000000, 0.006849735000000, 0.151598330000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 91 coordinates: [ 0.092342385000000, 0.506849735000000, 0.151598330000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 92 coordinates: [ 0.592342385000000, 0.506849735000000, 0.151598330000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 93 coordinates: [ 0.342342385000000, 0.243150265000000, 0.348401670000000 ] mass: 1.007940 reduced_to: 93 - symbol: H # 94 coordinates: [ 0.842342385000000, 0.243150265000000, 0.348401670000000 ] mass: 1.007940 reduced_to: 93 - symbol: H # 95 coordinates: [ 0.342342385000000, 0.743150265000000, 0.348401670000000 ] mass: 1.007940 reduced_to: 93 - symbol: H # 96 coordinates: [ 0.842342385000000, 0.743150265000000, 0.348401670000000 ] mass: 1.007940 reduced_to: 93 - symbol: H # 97 coordinates: [ 0.092342385000000, 0.243150265000000, 0.151598330000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 98 coordinates: [ 0.592342385000000, 0.243150265000000, 0.151598330000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 99 coordinates: [ 0.092342385000000, 0.743150265000000, 0.151598330000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 100 coordinates: [ 0.592342385000000, 0.743150265000000, 0.151598330000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 101 coordinates: [ 0.342342385000000, 0.006849735000000, 0.348401670000000 ] mass: 1.007940 reduced_to: 101 - symbol: H # 102 coordinates: [ 0.842342385000000, 0.006849735000000, 0.348401670000000 ] mass: 1.007940 reduced_to: 101 - symbol: H # 103 coordinates: [ 0.342342385000000, 0.506849735000000, 0.348401670000000 ] mass: 1.007940 reduced_to: 101 - symbol: H # 104 coordinates: [ 0.842342385000000, 0.506849735000000, 0.348401670000000 ] mass: 1.007940 reduced_to: 101 - symbol: H # 105 coordinates: [ 0.407657615000000, 0.493150265000000, 0.848401670000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 106 coordinates: [ 0.907657615000000, 0.493150265000000, 0.848401670000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 107 coordinates: [ 0.407657615000000, 0.993150265000000, 0.848401670000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 108 coordinates: [ 0.907657615000000, 0.993150265000000, 0.848401670000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 109 coordinates: [ 0.157657615000000, 0.256849735000000, 0.651598330000000 ] mass: 1.007940 reduced_to: 109 - symbol: H # 110 coordinates: [ 0.657657615000000, 0.256849735000000, 0.651598330000000 ] mass: 1.007940 reduced_to: 109 - symbol: H # 111 coordinates: [ 0.157657615000000, 0.756849735000000, 0.651598330000000 ] mass: 1.007940 reduced_to: 109 - symbol: H # 112 coordinates: [ 0.657657615000000, 0.756849735000000, 0.651598330000000 ] mass: 1.007940 reduced_to: 109born_effective_charge:- # 1 (Cs) - [ 1.193712480000000, 0.000000000000000, -0.009002190000000 ] - [ 0.000000000000000, 1.200055510000000, 0.000000000000000 ] - [ -0.011937710000000, 0.000000000000000, 1.195723240000000 ]- # 2 (Cs) - [ 1.193712480000000, 0.000000000000000, 0.009002190000000 ] - [ 0.000000000000000, 1.200055510000000, 0.000000000000000 ] - [ 0.011937710000000, 0.000000000000000, 1.195723240000000 ]- # 3 (Cs) - [ 1.193712480000000, 0.000000000000000, -0.009002190000000 ] - [ 0.000000000000000, 1.200055510000000, 0.000000000000000 ] - [ -0.011937710000000, 0.000000000000000, 1.195723240000000 ]- # 4 (Cs) - [ 1.193712480000000, 0.000000000000000, 0.009002190000000 ] - [ 0.000000000000000, 1.200055510000000, 0.000000000000000 ] - [ 0.011937710000000, 0.000000000000000, 1.195723240000000 ]- # 5 (Cs) - [ 1.142974250000000, 0.000000000000000, 0.023936600000000 ] - 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