# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/664fa253-c75f-4525-8f30-281ccc51f285/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 Sr2H5Rh / I4mm (107) / materials id 35152](https://mdr.nims.go.jp/datasets/e47f4c71-5b94-48b9-9968-f8a704f31893) ## 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: "I4mm" number: 107 Hall_symbol: "I 4 -2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -2.621726960000000, 2.621726960000000, 3.810898945000000 ] # a - [ 2.621726960000000, -2.621726960000000, 3.810898945000000 ] # b - [ 2.621726960000000, 2.621726960000000, -3.810898945000000 ] # c points: - symbol: H # 1 coordinates: [ 0.768253430000000, 0.219913610000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 2 coordinates: [ 0.219913610000000, 0.219913610000000, 0.451660180000000 ] mass: 1.007940 - symbol: H # 3 coordinates: [ 0.768253430000000, 0.768253430000000, 0.548339820000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.219913610000000, 0.768253430000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.242369930000000, 0.242369930000000, 0.000000000000000 ] mass: 1.007940 - symbol: Rh # 6 coordinates: [ 0.007699850000000, 0.007699850000000, 0.000000000000000 ] mass: 102.905500 - symbol: Sr # 7 coordinates: [ 0.748298070000000, 0.248298070000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 8 coordinates: [ 0.248298070000000, 0.748298070000000, 0.500000000000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.190713986478592, 0.131202639381454 ] # a* - [ 0.190713986478592, 0.000000000000000, 0.131202639381454 ] # b* - [ 0.190713986478592, 0.190713986478592, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.243453920000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.243453920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.621797890000000 ] # c points: - symbol: H # 1 coordinates: [ 0.225830090000000, 0.774169910000000, 0.994083520000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.225830090000000, 0.225830090000000, 0.994083520000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.774169910000000, 0.774169910000000, 0.994083520000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.774169910000000, 0.225830090000000, 0.994083520000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.742369930000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.725830090000000, 0.274169910000000, 0.494083520000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 7 coordinates: [ 0.725830090000000, 0.725830090000000, 0.494083520000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 8 coordinates: [ 0.274169910000000, 0.274169910000000, 0.494083520000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 9 coordinates: [ 0.274169910000000, 0.725830090000000, 0.494083520000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.242369930000000 ] mass: 1.007940 reduced_to: 5 - symbol: Rh # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.507699850000000 ] mass: 102.905500 reduced_to: 11 - symbol: Rh # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.007699850000000 ] mass: 102.905500 reduced_to: 11 - symbol: Sr # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.748298070000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.748298070000000 ] mass: 87.620000 reduced_to: 14 - symbol: Sr # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.248298070000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.248298070000000 ] mass: 87.620000 reduced_to: 14supercell: lattice: - [ 10.486907840000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.486907840000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.243595780000000 ] # c points: - symbol: H # 1 coordinates: [ 0.112915045000000, 0.387084955000000, 0.497041760000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.612915045000000, 0.387084955000000, 0.497041760000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 3 coordinates: [ 0.112915045000000, 0.887084955000000, 0.497041760000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 4 coordinates: [ 0.612915045000000, 0.887084955000000, 0.497041760000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 5 coordinates: [ 0.112915045000000, 0.387084955000000, 0.997041760000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 6 coordinates: [ 0.612915045000000, 0.387084955000000, 0.997041760000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 7 coordinates: [ 0.112915045000000, 0.887084955000000, 0.997041760000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 8 coordinates: [ 0.612915045000000, 0.887084955000000, 0.997041760000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 9 coordinates: [ 0.112915045000000, 0.112915045000000, 0.497041760000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.612915045000000, 0.112915045000000, 0.497041760000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 11 coordinates: [ 0.112915045000000, 0.612915045000000, 0.497041760000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 12 coordinates: [ 0.612915045000000, 0.612915045000000, 0.497041760000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 13 coordinates: [ 0.112915045000000, 0.112915045000000, 0.997041760000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 14 coordinates: [ 0.612915045000000, 0.112915045000000, 0.997041760000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 15 coordinates: [ 0.112915045000000, 0.612915045000000, 0.997041760000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 16 coordinates: [ 0.612915045000000, 0.612915045000000, 0.997041760000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 17 coordinates: [ 0.387084955000000, 0.387084955000000, 0.497041760000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.887084955000000, 0.387084955000000, 0.497041760000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 19 coordinates: [ 0.387084955000000, 0.887084955000000, 0.497041760000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 20 coordinates: [ 0.887084955000000, 0.887084955000000, 0.497041760000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 21 coordinates: [ 0.387084955000000, 0.387084955000000, 0.997041760000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 22 coordinates: [ 0.887084955000000, 0.387084955000000, 0.997041760000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 23 coordinates: [ 0.387084955000000, 0.887084955000000, 0.997041760000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 24 coordinates: [ 0.887084955000000, 0.887084955000000, 0.997041760000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 25 coordinates: [ 0.387084955000000, 0.112915045000000, 0.497041760000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.887084955000000, 0.112915045000000, 0.497041760000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.387084955000000, 0.612915045000000, 0.497041760000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.887084955000000, 0.612915045000000, 0.497041760000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.387084955000000, 0.112915045000000, 0.997041760000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 30 coordinates: [ 0.887084955000000, 0.112915045000000, 0.997041760000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 31 coordinates: [ 0.387084955000000, 0.612915045000000, 0.997041760000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 32 coordinates: [ 0.887084955000000, 0.612915045000000, 0.997041760000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.371184965000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.371184965000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.371184965000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.371184965000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.250000000000000, 0.250000000000000, 0.871184965000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.871184965000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 39 coordinates: [ 0.250000000000000, 0.750000000000000, 0.871184965000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.871184965000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 41 coordinates: [ 0.362915045000000, 0.137084955000000, 0.247041760000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 42 coordinates: [ 0.862915045000000, 0.137084955000000, 0.247041760000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 43 coordinates: [ 0.362915045000000, 0.637084955000000, 0.247041760000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 44 coordinates: [ 0.862915045000000, 0.637084955000000, 0.247041760000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 45 coordinates: [ 0.362915045000000, 0.137084955000000, 0.747041760000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 46 coordinates: [ 0.862915045000000, 0.137084955000000, 0.747041760000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 47 coordinates: [ 0.362915045000000, 0.637084955000000, 0.747041760000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 48 coordinates: [ 0.862915045000000, 0.637084955000000, 0.747041760000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 49 coordinates: [ 0.362915045000000, 0.362915045000000, 0.247041760000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 50 coordinates: [ 0.862915045000000, 0.362915045000000, 0.247041760000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 51 coordinates: [ 0.362915045000000, 0.862915045000000, 0.247041760000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 52 coordinates: [ 0.862915045000000, 0.862915045000000, 0.247041760000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 53 coordinates: [ 0.362915045000000, 0.362915045000000, 0.747041760000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 54 coordinates: [ 0.862915045000000, 0.362915045000000, 0.747041760000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 55 coordinates: [ 0.362915045000000, 0.862915045000000, 0.747041760000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 56 coordinates: [ 0.862915045000000, 0.862915045000000, 0.747041760000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 57 coordinates: [ 0.137084955000000, 0.137084955000000, 0.247041760000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 58 coordinates: [ 0.637084955000000, 0.137084955000000, 0.247041760000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 59 coordinates: [ 0.137084955000000, 0.637084955000000, 0.247041760000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 60 coordinates: [ 0.637084955000000, 0.637084955000000, 0.247041760000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 61 coordinates: [ 0.137084955000000, 0.137084955000000, 0.747041760000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 62 coordinates: [ 0.637084955000000, 0.137084955000000, 0.747041760000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 63 coordinates: [ 0.137084955000000, 0.637084955000000, 0.747041760000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 64 coordinates: [ 0.637084955000000, 0.637084955000000, 0.747041760000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 65 coordinates: [ 0.137084955000000, 0.362915045000000, 0.247041760000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 66 coordinates: [ 0.637084955000000, 0.362915045000000, 0.247041760000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 67 coordinates: [ 0.137084955000000, 0.862915045000000, 0.247041760000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 68 coordinates: [ 0.637084955000000, 0.862915045000000, 0.247041760000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 69 coordinates: [ 0.137084955000000, 0.362915045000000, 0.747041760000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 70 coordinates: [ 0.637084955000000, 0.362915045000000, 0.747041760000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 71 coordinates: [ 0.137084955000000, 0.862915045000000, 0.747041760000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 72 coordinates: [ 0.637084955000000, 0.862915045000000, 0.747041760000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.121184965000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.121184965000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.121184965000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.121184965000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.621184965000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.621184965000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.621184965000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.621184965000000 ] mass: 1.007940 reduced_to: 33 - symbol: Rh # 81 coordinates: [ 0.250000000000000, 0.250000000000000, 0.253849925000000 ] mass: 102.905500 reduced_to: 81 - symbol: Rh # 82 coordinates: [ 0.750000000000000, 0.250000000000000, 0.253849925000000 ] mass: 102.905500 reduced_to: 81 - symbol: Rh # 83 coordinates: [ 0.250000000000000, 0.750000000000000, 0.253849925000000 ] mass: 102.905500 reduced_to: 81 - symbol: Rh # 84 coordinates: [ 0.750000000000000, 0.750000000000000, 0.253849925000000 ] mass: 102.905500 reduced_to: 81 - symbol: Rh # 85 coordinates: [ 0.250000000000000, 0.250000000000000, 0.753849925000000 ] mass: 102.905500 reduced_to: 81 - symbol: Rh # 86 coordinates: [ 0.750000000000000, 0.250000000000000, 0.753849925000000 ] mass: 102.905500 reduced_to: 81 - symbol: Rh # 87 coordinates: [ 0.250000000000000, 0.750000000000000, 0.753849925000000 ] mass: 102.905500 reduced_to: 81 - symbol: Rh # 88 coordinates: [ 0.750000000000000, 0.750000000000000, 0.753849925000000 ] mass: 102.905500 reduced_to: 81 - symbol: Rh # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.003849925000000 ] mass: 102.905500 reduced_to: 81 - symbol: Rh # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.003849925000000 ] mass: 102.905500 reduced_to: 81 - symbol: Rh # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.003849925000000 ] mass: 102.905500 reduced_to: 81 - symbol: Rh # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.003849925000000 ] mass: 102.905500 reduced_to: 81 - symbol: Rh # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.503849925000000 ] mass: 102.905500 reduced_to: 81 - symbol: Rh # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.503849925000000 ] mass: 102.905500 reduced_to: 81 - symbol: Rh # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.503849925000000 ] mass: 102.905500 reduced_to: 81 - symbol: Rh # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.503849925000000 ] mass: 102.905500 reduced_to: 81 - symbol: Sr # 97 coordinates: [ 0.250000000000000, 0.000000000000000, 0.374149035000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 98 coordinates: [ 0.750000000000000, 0.000000000000000, 0.374149035000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 99 coordinates: [ 0.250000000000000, 0.500000000000000, 0.374149035000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 100 coordinates: [ 0.750000000000000, 0.500000000000000, 0.374149035000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 101 coordinates: [ 0.250000000000000, 0.000000000000000, 0.874149035000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 102 coordinates: [ 0.750000000000000, 0.000000000000000, 0.874149035000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 103 coordinates: [ 0.250000000000000, 0.500000000000000, 0.874149035000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 104 coordinates: [ 0.750000000000000, 0.500000000000000, 0.874149035000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 105 coordinates: [ 0.000000000000000, 0.250000000000000, 0.374149035000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 106 coordinates: [ 0.500000000000000, 0.250000000000000, 0.374149035000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 107 coordinates: [ 0.000000000000000, 0.750000000000000, 0.374149035000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 108 coordinates: [ 0.500000000000000, 0.750000000000000, 0.374149035000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 109 coordinates: [ 0.000000000000000, 0.250000000000000, 0.874149035000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 110 coordinates: [ 0.500000000000000, 0.250000000000000, 0.874149035000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 111 coordinates: [ 0.000000000000000, 0.750000000000000, 0.874149035000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 112 coordinates: [ 0.500000000000000, 0.750000000000000, 0.874149035000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 113 coordinates: [ 0.000000000000000, 0.250000000000000, 0.124149035000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 114 coordinates: [ 0.500000000000000, 0.250000000000000, 0.124149035000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 115 coordinates: [ 0.000000000000000, 0.750000000000000, 0.124149035000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 116 coordinates: [ 0.500000000000000, 0.750000000000000, 0.124149035000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 117 coordinates: [ 0.000000000000000, 0.250000000000000, 0.624149035000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 118 coordinates: [ 0.500000000000000, 0.250000000000000, 0.624149035000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 119 coordinates: [ 0.000000000000000, 0.750000000000000, 0.624149035000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 120 coordinates: [ 0.500000000000000, 0.750000000000000, 0.624149035000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 121 coordinates: [ 0.250000000000000, 0.000000000000000, 0.124149035000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 122 coordinates: [ 0.750000000000000, 0.000000000000000, 0.124149035000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 123 coordinates: [ 0.250000000000000, 0.500000000000000, 0.124149035000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 124 coordinates: [ 0.750000000000000, 0.500000000000000, 0.124149035000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 125 coordinates: [ 0.250000000000000, 0.000000000000000, 0.624149035000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 126 coordinates: [ 0.750000000000000, 0.000000000000000, 0.624149035000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 127 coordinates: [ 0.250000000000000, 0.500000000000000, 0.624149035000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 128 coordinates: [ 0.750000000000000, 0.500000000000000, 0.624149035000000 ] mass: 87.620000 reduced_to: 105born_effective_charge:- # 1 (H) - [ -0.445881160000000, 0.411870740000000, -0.039771760000000 ] - [ 0.411870730000000, -0.445881160000000, 0.039771760000000 ] - [ -0.217440170000000, 0.217440170000000, -0.154910350000000 ]- # 2 (H) - [ -0.445881160000000, -0.411870730000000, -0.039771760000000 ] - [ -0.411870740000000, -0.445881160000000, -0.039771760000000 ] - [ -0.217440170000000, -0.217440170000000, -0.154910350000000 ]- # 3 (H) - [ -0.445881160000000, -0.411870730000000, 0.039771760000000 ] - [ -0.411870740000000, -0.445881160000000, 0.039771760000000 ] - [ 0.217440170000000, 0.217440170000000, -0.154910350000000 ]- # 4 (H) - [ -0.445881160000000, 0.411870740000000, 0.039771760000000 ] - [ 0.411870730000000, -0.445881160000000, -0.039771760000000 ] - [ 0.217440170000000, -0.217440170000000, -0.154910350000000 ]- # 5 (H) - [ -0.681951080000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -0.681951080000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -0.676600630000000 ]- # 6 (Rh) - [ -1.832677330000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.832677330000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -2.710306600000000 ]- # 7 (Sr) - [ 2.097558660000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.200594390000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.003274310000000 ]- # 8 (Sr) - [ 2.200594390000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.097558660000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.003274310000000 ]dielectric_constant: - [ 7.957907740000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.957907740000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.465626500000001 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0612534200000000, 0.0381775100000000, 0.0040146700000000 ] - [ 0.0007875800000000, -0.0008356000000000, -0.0005552700000000 ] - [ 0.0008108700000000, -0.0008338000000000, -0.0005657500000000 ] - [ 0.0007668800000000, -0.0007617300000000, -0.0005463500000000 ] - [ 0.0007115500000000, -0.0007194400000000, -0.0005569600000000 ] - [ 0.0007684600000000, -0.0007764800000000, -0.0005518900000000 ] - 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