# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a0ae0141-4acc-40e1-91b1-0f1019999e8b/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 CsSbO2 / C2/c (15) / materials id 510273](https://mdr.nims.go.jp/datasets/0fd5c39a-a404-40e1-9112-e024bfb34644) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.040857055000000, -4.908715995000000, -0.014093130000000 ] # a - [ 4.040857055000000, 4.908715995000000, -0.014093130000000 ] # b - [ -2.964320010000000, 0.000000000000000, 4.732988610000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.351280160000000, 0.648719840000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.648719840000000, 0.351280160000000, 0.750000000000000 ] mass: 132.905452 - symbol: Sb # 3 coordinates: [ 0.918203360000000, 0.081796640000000, 0.250000000000000 ] mass: 121.760000 - symbol: Sb # 4 coordinates: [ 0.081796640000000, 0.918203360000000, 0.750000000000000 ] mass: 121.760000 - symbol: O # 5 coordinates: [ 0.869085140000000, 0.782665340000000, 0.296869310000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.217334660000000, 0.130914860000000, 0.203130690000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.130914860000000, 0.217334660000000, 0.703130690000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.782665340000000, 0.869085140000000, 0.796869310000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.124007002117283, -0.101859631013344, 0.077666875635345 ] # a* - [ 0.124007002117283, 0.101859631013344, 0.077666875635345 ] # b* - [ 0.000738496094437, 0.000000000000000, 0.211745520923628 ] # c*unit_cell: lattice: - [ 8.081714110000000, 0.000000000000000, -0.028186260000000 ] # a - [ 0.000000000000000, 9.817431989999999, 0.000000000000000 ] # b - [ -2.964320010000000, 0.000000000000000, 4.732988610000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.500000000000000, 0.148719840000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.851280160000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.648719840000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.000000000000000, 0.351280160000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Sb # 5 coordinates: [ 0.500000000000000, 0.581796640000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 6 coordinates: [ 0.500000000000000, 0.418203360000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 6 - symbol: Sb # 7 coordinates: [ 0.000000000000000, 0.081796640000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 8 coordinates: [ 0.000000000000000, 0.918203360000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 6 - symbol: O # 9 coordinates: [ 0.825875240000000, 0.956790100000000, 0.296869310000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.174124760000000, 0.956790100000000, 0.203130690000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.174124760000000, 0.043209900000000, 0.703130690000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.825875240000000, 0.043209900000000, 0.796869310000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.325875240000000, 0.456790100000000, 0.296869310000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 14 coordinates: [ 0.674124760000000, 0.456790100000000, 0.203130690000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 15 coordinates: [ 0.674124760000000, 0.543209900000000, 0.703130690000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 16 coordinates: [ 0.325875240000000, 0.543209900000000, 0.796869310000000 ] mass: 15.999400 reduced_to: 12supercell: lattice: - [ 16.163428220000000, 0.000000000000000, -0.056372520000000 ] # a - [ 0.000000000000000, 19.634863979999999, 0.000000000000000 ] # b - [ -5.928640020000000, 0.000000000000000, 9.465977219999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.074359920000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.750000000000000, 0.074359920000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.574359920000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.750000000000000, 0.574359920000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.250000000000000, 0.074359920000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.074359920000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.250000000000000, 0.574359920000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.574359920000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.250000000000000, 0.425640080000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.750000000000000, 0.425640080000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.250000000000000, 0.925640080000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.750000000000000, 0.925640080000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.250000000000000, 0.425640080000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 14 coordinates: [ 0.750000000000000, 0.425640080000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 15 coordinates: [ 0.250000000000000, 0.925640080000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 16 coordinates: [ 0.750000000000000, 0.925640080000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 17 coordinates: [ 0.000000000000000, 0.324359920000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 18 coordinates: [ 0.500000000000000, 0.324359920000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 19 coordinates: [ 0.000000000000000, 0.824359920000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 20 coordinates: [ 0.500000000000000, 0.824359920000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 21 coordinates: [ 0.000000000000000, 0.324359920000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 22 coordinates: [ 0.500000000000000, 0.324359920000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 23 coordinates: [ 0.000000000000000, 0.824359920000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 24 coordinates: [ 0.500000000000000, 0.824359920000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 25 coordinates: [ 0.000000000000000, 0.175640080000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 26 coordinates: [ 0.500000000000000, 0.175640080000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 27 coordinates: [ 0.000000000000000, 0.675640080000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 28 coordinates: [ 0.500000000000000, 0.675640080000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 29 coordinates: [ 0.000000000000000, 0.175640080000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 30 coordinates: [ 0.500000000000000, 0.175640080000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 31 coordinates: [ 0.000000000000000, 0.675640080000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 32 coordinates: [ 0.500000000000000, 0.675640080000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Sb # 33 coordinates: [ 0.250000000000000, 0.290898320000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 34 coordinates: [ 0.750000000000000, 0.290898320000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 35 coordinates: [ 0.250000000000000, 0.790898320000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 36 coordinates: [ 0.750000000000000, 0.790898320000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 37 coordinates: [ 0.250000000000000, 0.290898320000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 38 coordinates: [ 0.750000000000000, 0.290898320000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 39 coordinates: [ 0.250000000000000, 0.790898320000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 40 coordinates: [ 0.750000000000000, 0.790898320000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 41 coordinates: [ 0.250000000000000, 0.209101680000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 42 coordinates: [ 0.750000000000000, 0.209101680000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 43 coordinates: [ 0.250000000000000, 0.709101680000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 44 coordinates: [ 0.750000000000000, 0.709101680000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 45 coordinates: [ 0.250000000000000, 0.209101680000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 46 coordinates: [ 0.750000000000000, 0.209101680000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 47 coordinates: [ 0.250000000000000, 0.709101680000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 48 coordinates: [ 0.750000000000000, 0.709101680000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 49 coordinates: [ 0.000000000000000, 0.040898320000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 50 coordinates: [ 0.500000000000000, 0.040898320000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 51 coordinates: [ 0.000000000000000, 0.540898320000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 52 coordinates: [ 0.500000000000000, 0.540898320000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 53 coordinates: [ 0.000000000000000, 0.040898320000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 54 coordinates: [ 0.500000000000000, 0.040898320000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 55 coordinates: [ 0.000000000000000, 0.540898320000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 56 coordinates: [ 0.500000000000000, 0.540898320000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 57 coordinates: [ 0.000000000000000, 0.459101680000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 58 coordinates: [ 0.500000000000000, 0.459101680000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 59 coordinates: [ 0.000000000000000, 0.959101680000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 60 coordinates: [ 0.500000000000000, 0.959101680000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 61 coordinates: [ 0.000000000000000, 0.459101680000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 62 coordinates: [ 0.500000000000000, 0.459101680000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 63 coordinates: [ 0.000000000000000, 0.959101680000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 64 coordinates: [ 0.500000000000000, 0.959101680000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: O # 65 coordinates: [ 0.412937620000000, 0.478395050000000, 0.148434655000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.912937620000000, 0.478395050000000, 0.148434655000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.412937620000000, 0.978395050000000, 0.148434655000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.912937620000000, 0.978395050000000, 0.148434655000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.412937620000000, 0.478395050000000, 0.648434655000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.912937620000000, 0.478395050000000, 0.648434655000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.412937620000000, 0.978395050000000, 0.648434655000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.912937620000000, 0.978395050000000, 0.648434655000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.087062380000000, 0.478395050000000, 0.101565345000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.587062380000000, 0.478395050000000, 0.101565345000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.087062380000000, 0.978395050000000, 0.101565345000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.587062380000000, 0.978395050000000, 0.101565345000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.087062380000000, 0.478395050000000, 0.601565345000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.587062380000000, 0.478395050000000, 0.601565345000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.087062380000000, 0.978395050000000, 0.601565345000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.587062380000000, 0.978395050000000, 0.601565345000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.087062380000000, 0.021604950000000, 0.351565345000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.587062380000000, 0.021604950000000, 0.351565345000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.087062380000000, 0.521604950000000, 0.351565345000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.587062380000000, 0.521604950000000, 0.351565345000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.087062380000000, 0.021604950000000, 0.851565345000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.587062380000000, 0.021604950000000, 0.851565345000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.087062380000000, 0.521604950000000, 0.851565345000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.587062380000000, 0.521604950000000, 0.851565345000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.412937620000000, 0.021604950000000, 0.398434655000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.912937620000000, 0.021604950000000, 0.398434655000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.412937620000000, 0.521604950000000, 0.398434655000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.912937620000000, 0.521604950000000, 0.398434655000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.412937620000000, 0.021604950000000, 0.898434655000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.912937620000000, 0.021604950000000, 0.898434655000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.412937620000000, 0.521604950000000, 0.898434655000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.912937620000000, 0.521604950000000, 0.898434655000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.162937620000000, 0.228395050000000, 0.148434655000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 98 coordinates: [ 0.662937620000000, 0.228395050000000, 0.148434655000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 99 coordinates: [ 0.162937620000000, 0.728395050000000, 0.148434655000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 100 coordinates: [ 0.662937620000000, 0.728395050000000, 0.148434655000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 101 coordinates: [ 0.162937620000000, 0.228395050000000, 0.648434655000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 102 coordinates: [ 0.662937620000000, 0.228395050000000, 0.648434655000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 103 coordinates: [ 0.162937620000000, 0.728395050000000, 0.648434655000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 104 coordinates: [ 0.662937620000000, 0.728395050000000, 0.648434655000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 105 coordinates: [ 0.337062380000000, 0.228395050000000, 0.101565345000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 106 coordinates: [ 0.837062380000000, 0.228395050000000, 0.101565345000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 107 coordinates: [ 0.337062380000000, 0.728395050000000, 0.101565345000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 108 coordinates: [ 0.837062380000000, 0.728395050000000, 0.101565345000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 109 coordinates: [ 0.337062380000000, 0.228395050000000, 0.601565345000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 110 coordinates: [ 0.837062380000000, 0.228395050000000, 0.601565345000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 111 coordinates: [ 0.337062380000000, 0.728395050000000, 0.601565345000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 112 coordinates: [ 0.837062380000000, 0.728395050000000, 0.601565345000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 113 coordinates: [ 0.337062380000000, 0.271604950000000, 0.351565345000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 114 coordinates: [ 0.837062380000000, 0.271604950000000, 0.351565345000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 115 coordinates: [ 0.337062380000000, 0.771604950000000, 0.351565345000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 116 coordinates: [ 0.837062380000000, 0.771604950000000, 0.351565345000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 117 coordinates: [ 0.337062380000000, 0.271604950000000, 0.851565345000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 118 coordinates: [ 0.837062380000000, 0.271604950000000, 0.851565345000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 119 coordinates: [ 0.337062380000000, 0.771604950000000, 0.851565345000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 120 coordinates: [ 0.837062380000000, 0.771604950000000, 0.851565345000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 121 coordinates: [ 0.162937620000000, 0.271604950000000, 0.398434655000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 122 coordinates: [ 0.662937620000000, 0.271604950000000, 0.398434655000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 123 coordinates: [ 0.162937620000000, 0.771604950000000, 0.398434655000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 124 coordinates: [ 0.662937620000000, 0.771604950000000, 0.398434655000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 125 coordinates: [ 0.162937620000000, 0.271604950000000, 0.898434655000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 126 coordinates: [ 0.662937620000000, 0.271604950000000, 0.898434655000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 127 coordinates: [ 0.162937620000000, 0.771604950000000, 0.898434655000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 128 coordinates: [ 0.662937620000000, 0.771604950000000, 0.898434655000000 ] mass: 15.999400 reduced_to: 89born_effective_charge:- # 1 (Cs) - [ 1.403328240000000, 0.000000000000000, 0.280369040000000 ] - [ 0.000000000000000, 1.343046750000000, 0.000000000000000 ] - [ 0.283994270000000, 0.000000000000000, 1.409203120000000 ]- # 2 (Cs) - [ 1.403328240000000, 0.000000000000000, 0.280369040000000 ] - 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