# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4f9bc332-c425-405a-a834-f36a64670e9f/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 RbZnH2Se2BrO6 / P2/c (13) / materials id 867132](https://mdr.nims.go.jp/datasets/da31eced-c2c4-4f3e-9355-15c5a3af40a0) ## 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: "P2/c" number: 13 Hall_symbol: "-P 2yc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.464936420000000, 0.000000000000000, 0.020245150000000 ] # a - [ 0.000000000000000, 6.149381140000000, 0.000000000000000 ] # b - [ -2.362484260000000, 0.000000000000000, 10.493366780000001 ] # c points: - symbol: Rb # 1 coordinates: [ 0.000000000000000, 0.159980650000000, 0.250000000000000 ] mass: 85.467800 - symbol: Rb # 2 coordinates: [ 0.000000000000000, 0.840019350000000, 0.750000000000000 ] mass: 85.467800 - symbol: Zn # 3 coordinates: [ 0.500000000000000, 0.553785760000000, 0.250000000000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.500000000000000, 0.446214240000000, 0.750000000000000 ] mass: 65.380000 - symbol: H # 5 coordinates: [ 0.930209590000000, 0.646593370000000, 0.409045390000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.069790410000000, 0.646593370000000, 0.090954610000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.930209590000000, 0.353406630000000, 0.909045390000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.069790410000000, 0.353406630000000, 0.590954610000000 ] mass: 1.007940 - symbol: Se # 9 coordinates: [ 0.297896670000000, 0.679749770000000, 0.488040950000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.702103330000000, 0.679749770000000, 0.011959050000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.297896670000000, 0.320250230000000, 0.988040950000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.702103330000000, 0.320250230000000, 0.511959050000000 ] mass: 78.960000 - symbol: Br # 13 coordinates: [ 0.500000000000000, 0.949618340000000, 0.250000000000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.500000000000000, 0.050381660000000, 0.750000000000000 ] mass: 79.904000 - symbol: O # 15 coordinates: [ 0.037953320000000, 0.773403570000000, 0.422188530000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.323527610000000, 0.473179140000000, 0.385796020000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.759293420000000, 0.461593830000000, 0.383851140000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.240706580000000, 0.461593830000000, 0.116148860000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.676472390000000, 0.473179140000000, 0.114203980000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.962046680000000, 0.773403570000000, 0.077811470000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.037953320000000, 0.226596430000000, 0.922188530000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.323527610000000, 0.526820860000000, 0.885796020000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.759293420000000, 0.538406170000000, 0.883851140000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.240706580000000, 0.538406170000000, 0.616148860000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.676472390000000, 0.526820860000000, 0.614203980000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.962046680000000, 0.226596430000000, 0.577811470000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.154571583784707, 0.000000000000000, 0.034800359254634 ] # a* - [ 0.000000000000000, 0.162617989881174, 0.000000000000000 ] # b* - [ -0.000298219338470, 0.000000000000000, 0.095231157211760 ] # c*unit_cell: lattice: - [ 6.464936420000000, 0.000000000000000, 0.020245150000000 ] # a - [ 0.000000000000000, 6.149381140000000, 0.000000000000000 ] # b - [ -2.362484260000000, 0.000000000000000, 10.493366780000001 ] # c points: - symbol: Rb # 1 coordinates: [ 0.000000000000000, 0.159980650000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.000000000000000, 0.840019350000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.500000000000000, 0.553785760000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.500000000000000, 0.446214240000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.930209590000000, 0.646593370000000, 0.409045390000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.069790410000000, 0.646593370000000, 0.090954610000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.930209590000000, 0.353406630000000, 0.909045390000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.069790410000000, 0.353406630000000, 0.590954610000000 ] mass: 1.007940 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.297896670000000, 0.679749770000000, 0.488040950000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.702103330000000, 0.679749770000000, 0.011959050000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.297896670000000, 0.320250230000000, 0.988040950000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.702103330000000, 0.320250230000000, 0.511959050000000 ] mass: 78.960000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.500000000000000, 0.949618340000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.500000000000000, 0.050381660000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.037953320000000, 0.773403570000000, 0.422188530000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.323527610000000, 0.473179140000000, 0.385796020000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.759293420000000, 0.461593830000000, 0.383851140000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.240706580000000, 0.461593830000000, 0.116148860000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.676472390000000, 0.473179140000000, 0.114203980000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.962046680000000, 0.773403570000000, 0.077811470000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.037953320000000, 0.226596430000000, 0.922188530000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.323527610000000, 0.526820860000000, 0.885796020000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.759293420000000, 0.538406170000000, 0.883851140000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.240706580000000, 0.538406170000000, 0.616148860000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.676472390000000, 0.526820860000000, 0.614203980000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.962046680000000, 0.226596430000000, 0.577811470000000 ] mass: 15.999400 reduced_to: 26supercell: lattice: - [ 12.929872840000000, 0.000000000000000, 0.040490300000000 ] # a - [ 0.000000000000000, 12.298762280000000, 0.000000000000000 ] # b - [ -2.362484260000000, 0.000000000000000, 10.493366780000001 ] # c points: - symbol: Rb # 1 coordinates: [ 0.000000000000000, 0.079990325000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.500000000000000, 0.079990325000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 3 coordinates: [ 0.000000000000000, 0.579990325000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.500000000000000, 0.579990325000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 5 coordinates: [ 0.000000000000000, 0.420009675000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 6 coordinates: [ 0.500000000000000, 0.420009675000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 7 coordinates: [ 0.000000000000000, 0.920009675000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 8 coordinates: [ 0.500000000000000, 0.920009675000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 5 - symbol: Zn # 9 coordinates: [ 0.250000000000000, 0.276892880000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.750000000000000, 0.276892880000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 11 coordinates: [ 0.250000000000000, 0.776892880000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 12 coordinates: [ 0.750000000000000, 0.776892880000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 13 coordinates: [ 0.250000000000000, 0.223107120000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.750000000000000, 0.223107120000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 15 coordinates: [ 0.250000000000000, 0.723107120000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 16 coordinates: [ 0.750000000000000, 0.723107120000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 13 - symbol: H # 17 coordinates: [ 0.465104795000000, 0.323296685000000, 0.409045390000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.965104795000000, 0.323296685000000, 0.409045390000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 19 coordinates: [ 0.465104795000000, 0.823296685000000, 0.409045390000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 20 coordinates: [ 0.965104795000000, 0.823296685000000, 0.409045390000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 21 coordinates: [ 0.034895205000000, 0.323296685000000, 0.090954610000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.534895205000000, 0.323296685000000, 0.090954610000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 23 coordinates: [ 0.034895205000000, 0.823296685000000, 0.090954610000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 24 coordinates: [ 0.534895205000000, 0.823296685000000, 0.090954610000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 25 coordinates: [ 0.465104795000000, 0.176703315000000, 0.909045390000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.965104795000000, 0.176703315000000, 0.909045390000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.465104795000000, 0.676703315000000, 0.909045390000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.965104795000000, 0.676703315000000, 0.909045390000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.034895205000000, 0.176703315000000, 0.590954610000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.534895205000000, 0.176703315000000, 0.590954610000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 31 coordinates: [ 0.034895205000000, 0.676703315000000, 0.590954610000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 32 coordinates: [ 0.534895205000000, 0.676703315000000, 0.590954610000000 ] mass: 1.007940 reduced_to: 29 - symbol: Se # 33 coordinates: [ 0.148948335000000, 0.339874885000000, 0.488040950000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.648948335000000, 0.339874885000000, 0.488040950000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.148948335000000, 0.839874885000000, 0.488040950000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.648948335000000, 0.839874885000000, 0.488040950000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.351051665000000, 0.339874885000000, 0.011959050000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.851051665000000, 0.339874885000000, 0.011959050000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.351051665000000, 0.839874885000000, 0.011959050000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.851051665000000, 0.839874885000000, 0.011959050000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.148948335000000, 0.160125115000000, 0.988040950000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.648948335000000, 0.160125115000000, 0.988040950000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.148948335000000, 0.660125115000000, 0.988040950000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.648948335000000, 0.660125115000000, 0.988040950000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.351051665000000, 0.160125115000000, 0.511959050000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.851051665000000, 0.160125115000000, 0.511959050000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.351051665000000, 0.660125115000000, 0.511959050000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 48 coordinates: [ 0.851051665000000, 0.660125115000000, 0.511959050000000 ] mass: 78.960000 reduced_to: 45 - symbol: Br # 49 coordinates: [ 0.250000000000000, 0.474809170000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.750000000000000, 0.474809170000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.250000000000000, 0.974809170000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.750000000000000, 0.974809170000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.250000000000000, 0.025190830000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 54 coordinates: [ 0.750000000000000, 0.025190830000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 55 coordinates: [ 0.250000000000000, 0.525190830000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 56 coordinates: [ 0.750000000000000, 0.525190830000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.018976660000000, 0.386701785000000, 0.422188530000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.518976660000000, 0.386701785000000, 0.422188530000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.018976660000000, 0.886701785000000, 0.422188530000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.518976660000000, 0.886701785000000, 0.422188530000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.161763805000000, 0.236589570000000, 0.385796020000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.661763805000000, 0.236589570000000, 0.385796020000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.161763805000000, 0.736589570000000, 0.385796020000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.661763805000000, 0.736589570000000, 0.385796020000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.379646710000000, 0.230796915000000, 0.383851140000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.879646710000000, 0.230796915000000, 0.383851140000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.379646710000000, 0.730796915000000, 0.383851140000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.879646710000000, 0.730796915000000, 0.383851140000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.120353290000000, 0.230796915000000, 0.116148860000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.620353290000000, 0.230796915000000, 0.116148860000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.120353290000000, 0.730796915000000, 0.116148860000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.620353290000000, 0.730796915000000, 0.116148860000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.338236195000000, 0.236589570000000, 0.114203980000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.838236195000000, 0.236589570000000, 0.114203980000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.338236195000000, 0.736589570000000, 0.114203980000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.838236195000000, 0.736589570000000, 0.114203980000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.481023340000000, 0.386701785000000, 0.077811470000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.981023340000000, 0.386701785000000, 0.077811470000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.481023340000000, 0.886701785000000, 0.077811470000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.981023340000000, 0.886701785000000, 0.077811470000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.018976660000000, 0.113298215000000, 0.922188530000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.518976660000000, 0.113298215000000, 0.922188530000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.018976660000000, 0.613298215000000, 0.922188530000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.518976660000000, 0.613298215000000, 0.922188530000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.161763805000000, 0.263410430000000, 0.885796020000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.661763805000000, 0.263410430000000, 0.885796020000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.161763805000000, 0.763410430000000, 0.885796020000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.661763805000000, 0.763410430000000, 0.885796020000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.379646710000000, 0.269203085000000, 0.883851140000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.879646710000000, 0.269203085000000, 0.883851140000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.379646710000000, 0.769203085000000, 0.883851140000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.879646710000000, 0.769203085000000, 0.883851140000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.120353290000000, 0.269203085000000, 0.616148860000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.620353290000000, 0.269203085000000, 0.616148860000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.120353290000000, 0.769203085000000, 0.616148860000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.620353290000000, 0.769203085000000, 0.616148860000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.338236195000000, 0.263410430000000, 0.614203980000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.838236195000000, 0.263410430000000, 0.614203980000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.338236195000000, 0.763410430000000, 0.614203980000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.838236195000000, 0.763410430000000, 0.614203980000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.481023340000000, 0.113298215000000, 0.577811470000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.981023340000000, 0.113298215000000, 0.577811470000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.481023340000000, 0.613298215000000, 0.577811470000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.981023340000000, 0.613298215000000, 0.577811470000000 ] mass: 15.999400 reduced_to: 101born_effective_charge:- # 1 (Rb) - [ 1.314860020000000, 0.000000000000000, -0.034818610000000 ] - [ 0.000000000000000, 1.415150630000000, 0.000000000000000 ] - [ -0.035971900000000, 0.000000000000000, 1.203414700000000 ]- # 2 (Rb) - [ 1.314860020000000, 0.000000000000000, -0.034818610000000 ] - [ 0.000000000000000, 1.415150630000000, 0.000000000000000 ] - [ -0.035971900000000, 0.000000000000000, 1.203414700000000 ]- # 3 (Zn) - [ 1.892888710000000, 0.000000000000000, -0.236389730000000 ] - [ 0.000000000000000, 2.104909790000000, 0.000000000000000 ] - [ -0.040983080000000, 0.000000000000000, 2.918308770000000 ]- # 4 (Zn) - [ 1.892888710000000, 0.000000000000000, -0.236389730000000 ] - [ 0.000000000000000, 2.104909790000000, 0.000000000000000 ] - [ -0.040983080000000, 0.000000000000000, 2.918308770000000 ]- # 5 (H) - [ 1.371173870000000, 1.209657280000000, 0.207920970000000 ] - [ 0.492493820000000, 0.664036730000000, 0.120475860000000 ] - [ 0.020136650000000, 0.065113480000000, 0.293076920000000 ]- # 6 (H) - [ 1.371173870000000, -1.209657280000001, 0.207920970000000 ] - [ -0.492493820000000, 0.664036730000000, -0.120475860000000 ] - [ 0.020136650000000, -0.065113480000000, 0.293076920000000 ]- # 7 (H) - [ 1.371173870000000, -1.209657280000001, 0.207920970000000 ] - [ -0.492493820000000, 0.664036730000000, -0.120475860000000 ] - [ 0.020136650000000, -0.065113480000000, 0.293076920000000 ]- # 8 (H) - [ 1.371173870000000, 1.209657280000001, 0.207920970000000 ] - [ 0.492493820000000, 0.664036730000000, 0.120475860000000 ] - [ 0.020136650000000, 0.065113480000000, 0.293076920000000 ]- # 9 (Se) - [ 3.147386460000000, -0.945219090000000, -0.269680390000000 ] - [ -0.431748170000000, 2.004538020000000, -0.220524940000000 ] - [ -0.313199700000000, -0.136689850000000, 3.034228500000000 ]- # 10 (Se) - [ 3.147386460000000, 0.945219090000000, -0.269680390000000 ] - [ 0.431748170000000, 2.004538020000000, 0.220524940000000 ] - [ -0.313199700000000, 0.136689850000000, 3.034228500000000 ]- # 11 (Se) - [ 3.147386460000000, 0.945219090000000, -0.269680390000000 ] - [ 0.431748170000000, 2.004538020000000, 0.220524940000000 ] - [ -0.313199700000000, 0.136689850000000, 3.034228500000000 ]- # 12 (Se) - [ 3.147386460000000, -0.945219090000000, -0.269680390000000 ] - [ -0.431748170000000, 2.004538020000000, -0.220524940000000 ] - [ -0.313199700000000, -0.136689850000000, 3.034228500000000 ]- # 13 (Br) - [ -0.877562990000000, 0.000000000000000, 0.159302440000000 ] - [ 0.000000000000000, -1.494504790000000, 0.000000000000000 ] - [ 0.153661700000000, 0.000000000000000, -0.978597520000000 ]- # 14 (Br) - [ -0.877562990000000, 0.000000000000000, 0.159302440000000 ] - [ 0.000000000000000, -1.494504790000000, 0.000000000000000 ] - [ 0.153661700000000, 0.000000000000000, -0.978597520000000 ]- # 15 (O) - [ -2.409042320000000, -0.390386980000000, -0.566549480000000 ] - [ 0.261753000000000, -0.951843270000000, 0.206939730000000 ] - [ -0.405185790000000, 0.126672770000000, -0.926415300000000 ]- # 16 (O) - [ -1.559371380000000, 0.799427200000000, 0.576268990000000 ] - [ 0.095668880000000, -1.404901160000000, -0.278593070000000 ] - [ 0.274871190000000, -0.636829510000000, -1.869736090000000 ]- # 17 (O) - [ -1.715239490000000, -0.551896270000000, 0.107992850000000 ] - [ -0.169606890000000, -1.324608150000000, 0.380265160000000 ] - [ 0.385024280000000, 0.828949070000000, -2.102717010000000 ]- # 18 (O) - [ -1.715239490000000, 0.551896270000000, 0.107992850000000 ] - [ 0.169606890000000, -1.324608150000000, -0.380265160000000 ] - [ 0.385024280000000, -0.828949070000000, -2.102717010000000 ]- # 19 (O) - [ -1.559371380000000, -0.799427200000000, 0.576268990000000 ] - [ -0.095668880000000, -1.404901160000000, 0.278593070000000 ] - [ 0.274871190000000, 0.636829510000000, -1.869736090000000 ]- # 20 (O) - [ -2.409042320000000, 0.390386980000000, -0.566549480000000 ] - [ -0.261753000000000, -0.951843270000000, -0.206939730000000 ] - [ -0.405185790000000, -0.126672770000000, -0.926415300000000 ]- # 21 (O) - [ -2.409042320000000, 0.390386980000000, -0.566549480000000 ] - [ -0.261753000000000, -0.951843270000000, -0.206939730000000 ] - [ -0.405185790000000, -0.126672770000000, -0.926415300000000 ]- # 22 (O) - [ -1.559371380000000, -0.799427200000000, 0.576268990000000 ] - [ -0.095668880000000, -1.404901160000000, 0.278593070000000 ] - [ 0.274871190000000, 0.636829510000000, -1.869736090000000 ]- # 23 (O) - [ -1.715239490000000, 0.551896270000000, 0.107992850000000 ] - [ 0.169606890000000, -1.324608150000000, -0.380265160000000 ] - [ 0.385024280000000, -0.828949070000000, -2.102717010000000 ]- # 24 (O) - [ -1.715239490000000, -0.551896270000000, 0.107992850000000 ] - [ -0.169606890000000, -1.324608150000000, 0.380265160000000 ] - [ 0.385024280000000, 0.828949070000000, -2.102717010000000 ]- # 25 (O) - [ -1.559371380000000, 0.799427200000000, 0.576268990000000 ] - [ 0.095668880000000, -1.404901160000000, -0.278593070000000 ] - [ 0.274871190000000, -0.636829510000000, -1.869736090000000 ]- # 26 (O) - [ -2.409042320000000, -0.390386980000000, -0.566549480000000 ] - [ 0.261753000000000, -0.951843270000000, 0.206939730000000 ] - [ -0.405185790000000, 0.126672770000000, -0.926415300000000 ]dielectric_constant: - [ 3.216206950000000, 0.000000000000000, -0.110898400000000 ] - 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