# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/25708ecc-09e1-48e3-99a2-60a3289cd35e/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 CsMgH3 / Pmmn (59) / materials id 571020](https://mdr.nims.go.jp/datasets/4f8fe704-378a-4dda-a9fa-aaf2d6fbefdc) ## 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: "Pmmn" number: 59 Hall_symbol: "P 2 2ab -1ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.038175820000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.845229550000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.380445610000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.500000000000000, 0.278291810000000, 0.662641560000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.175750550000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.778291810000000, 0.337358440000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.824249450000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.000000000000000, 0.221708190000000, 0.337358440000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.500000000000000, 0.721708190000000, 0.662641560000000 ] mass: 132.905452 - symbol: Mg # 7 coordinates: [ 0.500000000000000, 0.140409320000000, 0.073428660000000 ] mass: 24.305000 - symbol: Mg # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.370289910000000 ] mass: 24.305000 - symbol: Mg # 9 coordinates: [ 0.000000000000000, 0.640409320000000, 0.926571340000000 ] mass: 24.305000 - symbol: Mg # 10 coordinates: [ 0.500000000000000, 0.859590680000000, 0.073428660000000 ] mass: 24.305000 - symbol: Mg # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.629710090000000 ] mass: 24.305000 - symbol: Mg # 12 coordinates: [ 0.000000000000000, 0.359590680000000, 0.926571340000000 ] mass: 24.305000 - symbol: H # 13 coordinates: [ 0.794305170000000, 0.500000000000000, 0.831234020000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.705694830000000, 0.000000000000000, 0.168765980000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.740225010000000, 0.000000000000000, 0.510399710000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.240225010000000, 0.500000000000000, 0.489600290000000 ] mass: 1.007940 - symbol: H # 17 coordinates: [ 0.759774990000000, 0.500000000000000, 0.489600290000000 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.259774990000000, 0.000000000000000, 0.510399710000000 ] mass: 1.007940 - symbol: H # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.902001660000000 ] mass: 1.007940 - symbol: H # 20 coordinates: [ 0.000000000000000, 0.700169360000000, 0.702702970000000 ] mass: 1.007940 - symbol: H # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.097998340000000 ] mass: 1.007940 - symbol: H # 22 coordinates: [ 0.500000000000000, 0.200169360000000, 0.297297030000000 ] mass: 1.007940 - symbol: H # 23 coordinates: [ 0.000000000000000, 0.299830640000000, 0.702702970000000 ] mass: 1.007940 - symbol: H # 24 coordinates: [ 0.294305170000000, 0.000000000000000, 0.168765980000000 ] mass: 1.007940 - symbol: H # 25 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 26 coordinates: [ 0.500000000000000, 0.799830640000000, 0.297297030000000 ] mass: 1.007940 - symbol: H # 27 coordinates: [ 0.205694830000000, 0.500000000000000, 0.831234020000000 ] mass: 1.007940 - symbol: H # 28 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 29 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 30 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ 0.165612931754611, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.101572034955752, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.119325397065610 ] # c*unit_cell: lattice: - [ 6.038175820000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.845229550000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.380445610000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.500000000000000, 0.278291810000000, 0.662641560000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.175750550000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.778291810000000, 0.337358440000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.824249450000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.000000000000000, 0.221708190000000, 0.337358440000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.500000000000000, 0.721708190000000, 0.662641560000000 ] mass: 132.905452 reduced_to: 6 - symbol: Mg # 7 coordinates: [ 0.500000000000000, 0.140409320000000, 0.073428660000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.370289910000000 ] mass: 24.305000 reduced_to: 8 - symbol: Mg # 9 coordinates: [ 0.000000000000000, 0.640409320000000, 0.926571340000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.500000000000000, 0.859590680000000, 0.073428660000000 ] mass: 24.305000 reduced_to: 10 - symbol: Mg # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.629710090000000 ] mass: 24.305000 reduced_to: 11 - symbol: Mg # 12 coordinates: [ 0.000000000000000, 0.359590680000000, 0.926571340000000 ] mass: 24.305000 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.794305170000000, 0.500000000000000, 0.831234020000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.705694830000000, 0.000000000000000, 0.168765980000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.740225010000000, 0.000000000000000, 0.510399710000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.240225010000000, 0.500000000000000, 0.489600290000000 ] mass: 1.007940 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.759774990000000, 0.500000000000000, 0.489600290000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.259774990000000, 0.000000000000000, 0.510399710000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.902001660000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.000000000000000, 0.700169360000000, 0.702702970000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.097998340000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.500000000000000, 0.200169360000000, 0.297297030000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.000000000000000, 0.299830640000000, 0.702702970000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 24 coordinates: [ 0.294305170000000, 0.000000000000000, 0.168765980000000 ] mass: 1.007940 reduced_to: 24 - symbol: H # 25 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.500000000000000, 0.799830640000000, 0.297297030000000 ] mass: 1.007940 reduced_to: 26 - symbol: H # 27 coordinates: [ 0.205694830000000, 0.500000000000000, 0.831234020000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 28 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 29 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 30supercell: lattice: - [ 12.076351640000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.845229550000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.760891220000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.278291810000000, 0.331320780000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.750000000000000, 0.278291810000000, 0.331320780000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.278291810000000, 0.831320780000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.750000000000000, 0.278291810000000, 0.831320780000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.250000000000000, 0.500000000000000, 0.087875275000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.500000000000000, 0.087875275000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.587875275000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.587875275000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.000000000000000, 0.778291810000000, 0.168679220000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.500000000000000, 0.778291810000000, 0.168679220000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.000000000000000, 0.778291810000000, 0.668679220000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.500000000000000, 0.778291810000000, 0.668679220000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.412124725000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.412124725000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.912124725000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.912124725000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 17 coordinates: [ 0.000000000000000, 0.221708190000000, 0.168679220000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.500000000000000, 0.221708190000000, 0.168679220000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.000000000000000, 0.221708190000000, 0.668679220000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 20 coordinates: [ 0.500000000000000, 0.221708190000000, 0.668679220000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 21 coordinates: [ 0.250000000000000, 0.721708190000000, 0.331320780000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.750000000000000, 0.721708190000000, 0.331320780000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 23 coordinates: [ 0.250000000000000, 0.721708190000000, 0.831320780000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 24 coordinates: [ 0.750000000000000, 0.721708190000000, 0.831320780000000 ] mass: 132.905452 reduced_to: 21 - symbol: Mg # 25 coordinates: [ 0.250000000000000, 0.140409320000000, 0.036714330000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 26 coordinates: [ 0.750000000000000, 0.140409320000000, 0.036714330000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 27 coordinates: [ 0.250000000000000, 0.140409320000000, 0.536714330000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 28 coordinates: [ 0.750000000000000, 0.140409320000000, 0.536714330000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.185144955000000 ] mass: 24.305000 reduced_to: 29 - symbol: Mg # 30 coordinates: [ 0.750000000000000, 0.000000000000000, 0.185144955000000 ] mass: 24.305000 reduced_to: 29 - symbol: Mg # 31 coordinates: [ 0.250000000000000, 0.000000000000000, 0.685144955000000 ] mass: 24.305000 reduced_to: 29 - symbol: Mg # 32 coordinates: [ 0.750000000000000, 0.000000000000000, 0.685144955000000 ] mass: 24.305000 reduced_to: 29 - symbol: Mg # 33 coordinates: [ 0.000000000000000, 0.640409320000000, 0.463285670000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 34 coordinates: [ 0.500000000000000, 0.640409320000000, 0.463285670000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 35 coordinates: [ 0.000000000000000, 0.640409320000000, 0.963285670000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 36 coordinates: [ 0.500000000000000, 0.640409320000000, 0.963285670000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 37 coordinates: [ 0.250000000000000, 0.859590680000000, 0.036714330000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 38 coordinates: [ 0.750000000000000, 0.859590680000000, 0.036714330000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 39 coordinates: [ 0.250000000000000, 0.859590680000000, 0.536714330000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 40 coordinates: [ 0.750000000000000, 0.859590680000000, 0.536714330000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 41 coordinates: [ 0.000000000000000, 0.500000000000000, 0.314855045000000 ] mass: 24.305000 reduced_to: 41 - symbol: Mg # 42 coordinates: [ 0.500000000000000, 0.500000000000000, 0.314855045000000 ] mass: 24.305000 reduced_to: 41 - symbol: Mg # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.814855045000000 ] mass: 24.305000 reduced_to: 41 - symbol: Mg # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.814855045000000 ] mass: 24.305000 reduced_to: 41 - symbol: Mg # 45 coordinates: [ 0.000000000000000, 0.359590680000000, 0.463285670000000 ] mass: 24.305000 reduced_to: 45 - symbol: Mg # 46 coordinates: [ 0.500000000000000, 0.359590680000000, 0.463285670000000 ] mass: 24.305000 reduced_to: 45 - symbol: Mg # 47 coordinates: [ 0.000000000000000, 0.359590680000000, 0.963285670000000 ] mass: 24.305000 reduced_to: 45 - symbol: Mg # 48 coordinates: [ 0.500000000000000, 0.359590680000000, 0.963285670000000 ] mass: 24.305000 reduced_to: 45 - symbol: H # 49 coordinates: [ 0.397152585000000, 0.500000000000000, 0.415617010000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.897152585000000, 0.500000000000000, 0.415617010000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.397152585000000, 0.500000000000000, 0.915617010000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 52 coordinates: [ 0.897152585000000, 0.500000000000000, 0.915617010000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 53 coordinates: [ 0.352847415000000, 0.000000000000000, 0.084382990000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 54 coordinates: [ 0.852847415000000, 0.000000000000000, 0.084382990000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 55 coordinates: [ 0.352847415000000, 0.000000000000000, 0.584382990000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 56 coordinates: [ 0.852847415000000, 0.000000000000000, 0.584382990000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 57 coordinates: [ 0.370112505000000, 0.000000000000000, 0.255199855000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 58 coordinates: [ 0.870112505000000, 0.000000000000000, 0.255199855000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 59 coordinates: [ 0.370112505000000, 0.000000000000000, 0.755199855000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 60 coordinates: [ 0.870112505000000, 0.000000000000000, 0.755199855000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 61 coordinates: [ 0.120112505000000, 0.500000000000000, 0.244800145000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 62 coordinates: [ 0.620112505000000, 0.500000000000000, 0.244800145000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 63 coordinates: [ 0.120112505000000, 0.500000000000000, 0.744800145000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 64 coordinates: [ 0.620112505000000, 0.500000000000000, 0.744800145000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 65 coordinates: [ 0.379887495000000, 0.500000000000000, 0.244800145000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 66 coordinates: [ 0.879887495000000, 0.500000000000000, 0.244800145000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 67 coordinates: [ 0.379887495000000, 0.500000000000000, 0.744800145000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 68 coordinates: [ 0.879887495000000, 0.500000000000000, 0.744800145000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 69 coordinates: [ 0.129887495000000, 0.000000000000000, 0.255199855000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 70 coordinates: [ 0.629887495000000, 0.000000000000000, 0.255199855000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 71 coordinates: [ 0.129887495000000, 0.000000000000000, 0.755199855000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 72 coordinates: [ 0.629887495000000, 0.000000000000000, 0.755199855000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 73 coordinates: [ 0.250000000000000, 0.000000000000000, 0.451000830000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 74 coordinates: [ 0.750000000000000, 0.000000000000000, 0.451000830000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 75 coordinates: [ 0.250000000000000, 0.000000000000000, 0.951000830000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 76 coordinates: [ 0.750000000000000, 0.000000000000000, 0.951000830000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 77 coordinates: [ 0.000000000000000, 0.700169360000000, 0.351351485000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 78 coordinates: [ 0.500000000000000, 0.700169360000000, 0.351351485000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 79 coordinates: [ 0.000000000000000, 0.700169360000000, 0.851351485000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 80 coordinates: [ 0.500000000000000, 0.700169360000000, 0.851351485000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 81 coordinates: [ 0.000000000000000, 0.500000000000000, 0.048999170000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 82 coordinates: [ 0.500000000000000, 0.500000000000000, 0.048999170000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.548999170000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.548999170000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 85 coordinates: [ 0.250000000000000, 0.200169360000000, 0.148648515000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 86 coordinates: [ 0.750000000000000, 0.200169360000000, 0.148648515000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 87 coordinates: [ 0.250000000000000, 0.200169360000000, 0.648648515000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 88 coordinates: [ 0.750000000000000, 0.200169360000000, 0.648648515000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 89 coordinates: [ 0.000000000000000, 0.299830640000000, 0.351351485000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 90 coordinates: [ 0.500000000000000, 0.299830640000000, 0.351351485000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 91 coordinates: [ 0.000000000000000, 0.299830640000000, 0.851351485000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 92 coordinates: [ 0.500000000000000, 0.299830640000000, 0.851351485000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 93 coordinates: [ 0.147152585000000, 0.000000000000000, 0.084382990000000 ] mass: 1.007940 reduced_to: 93 - symbol: H # 94 coordinates: [ 0.647152585000000, 0.000000000000000, 0.084382990000000 ] mass: 1.007940 reduced_to: 93 - symbol: H # 95 coordinates: [ 0.147152585000000, 0.000000000000000, 0.584382990000000 ] mass: 1.007940 reduced_to: 93 - symbol: H # 96 coordinates: [ 0.647152585000000, 0.000000000000000, 0.584382990000000 ] mass: 1.007940 reduced_to: 93 - symbol: H # 97 coordinates: [ 0.375000000000000, 0.250000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 98 coordinates: [ 0.875000000000000, 0.250000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 99 coordinates: [ 0.375000000000000, 0.250000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 100 coordinates: [ 0.875000000000000, 0.250000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 101 coordinates: [ 0.250000000000000, 0.799830640000000, 0.148648515000000 ] mass: 1.007940 reduced_to: 101 - symbol: H # 102 coordinates: [ 0.750000000000000, 0.799830640000000, 0.148648515000000 ] mass: 1.007940 reduced_to: 101 - symbol: H # 103 coordinates: [ 0.250000000000000, 0.799830640000000, 0.648648515000000 ] mass: 1.007940 reduced_to: 101 - symbol: H # 104 coordinates: [ 0.750000000000000, 0.799830640000000, 0.648648515000000 ] mass: 1.007940 reduced_to: 101 - symbol: H # 105 coordinates: [ 0.102847415000000, 0.500000000000000, 0.415617010000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 106 coordinates: [ 0.602847415000000, 0.500000000000000, 0.415617010000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 107 coordinates: [ 0.102847415000000, 0.500000000000000, 0.915617010000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 108 coordinates: [ 0.602847415000000, 0.500000000000000, 0.915617010000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 109 coordinates: [ 0.125000000000000, 0.250000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 109 - symbol: H # 110 coordinates: [ 0.625000000000000, 0.250000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 109 - symbol: H # 111 coordinates: [ 0.125000000000000, 0.250000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 109 - symbol: H # 112 coordinates: [ 0.625000000000000, 0.250000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 109 - symbol: H # 113 coordinates: [ 0.375000000000000, 0.750000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 113 - symbol: H # 114 coordinates: [ 0.875000000000000, 0.750000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 113 - symbol: H # 115 coordinates: [ 0.375000000000000, 0.750000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 113 - symbol: H # 116 coordinates: [ 0.875000000000000, 0.750000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 113 - symbol: H # 117 coordinates: [ 0.125000000000000, 0.750000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 117 - symbol: H # 118 coordinates: [ 0.625000000000000, 0.750000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 117 - symbol: H # 119 coordinates: [ 0.125000000000000, 0.750000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 117 - symbol: H # 120 coordinates: [ 0.625000000000000, 0.750000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 117born_effective_charge:- # 1 (Cs) - [ 1.210892190000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.189165170000000, 0.060496320000000 ] - [ 0.000000000000000, 0.077160180000000, 1.099770110000000 ]- # 2 (Cs) - [ 1.202116180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.142912720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.249977320000000 ]- # 3 (Cs) - [ 1.210892190000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.189165170000000, -0.060496320000000 ] - [ 0.000000000000000, -0.077160180000000, 1.099770110000000 ]- # 4 (Cs) - [ 1.202116180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.142912720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.249977320000000 ]- # 5 (Cs) - [ 1.210892190000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.189165170000000, 0.060496320000000 ] - [ 0.000000000000000, 0.077160180000000, 1.099770110000000 ]- # 6 (Cs) - [ 1.210892190000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.189165170000000, -0.060496320000000 ] - [ 0.000000000000000, -0.077160180000000, 1.099770110000000 ]- # 7 (Mg) - [ 1.632199770000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.811576420000000, -0.147256050000000 ] - [ 0.000000000000000, -0.149013950000000, 1.588544330000000 ]- # 8 (Mg) - [ 1.421636230000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.560557930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.668932700000000 ]- # 9 (Mg) - [ 1.632199770000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.811576420000000, 0.147256050000000 ] - [ 0.000000000000000, 0.149013950000000, 1.588544330000000 ]- # 10 (Mg) - [ 1.632199770000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.811576420000000, 0.147256050000000 ] - [ 0.000000000000000, 0.149013950000000, 1.588544330000000 ]- # 11 (Mg) - [ 1.421636230000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.560557930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.668932700000000 ]- # 12 (Mg) - [ 1.632199770000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.811576420000000, -0.147256050000000 ] - [ 0.000000000000000, -0.149013950000000, 1.588544330000000 ]- # 13 (H) - [ -0.885119180000000, 0.000000000000000, -0.011888260000000 ] - [ 0.000000000000000, -0.923854120000000, 0.000000000000000 ] - [ -0.025082320000000, 0.000000000000000, -0.882985530000000 ]- # 14 (H) - [ -0.885119180000000, 0.000000000000000, -0.011888260000000 ] - 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[ 0.000000000000000, -1.092473890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.916702520000000 ]- # 20 (H) - [ -0.813703420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.006032780000000, -0.072944640000000 ] - [ 0.000000000000000, -0.019159920000000, -0.997399430000000 ]- # 21 (H) - [ -0.787724360000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.092473890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.916702520000000 ]- # 22 (H) - [ -0.813703420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.006032780000000, 0.072944640000000 ] - [ 0.000000000000000, 0.019159920000000, -0.997399430000000 ]- # 23 (H) - [ -0.813703420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.006032780000000, 0.072944640000000 ] - [ 0.000000000000000, 0.019159920000000, -0.997399430000000 ]- # 24 (H) - [ -0.885119180000000, 0.000000000000000, 0.011888260000000 ] - [ 0.000000000000000, -0.923854120000000, 0.000000000000000 ] - [ 0.025082320000000, 0.000000000000000, -0.882985530000000 ]- # 25 (H) - [ -1.117754790000000, -0.220647150000000, 0.114721640000000 ] - [ -0.235973940000000, -0.933400220000000, 0.091288500000000 ] - [ 0.137400860000000, 0.097272850000000, -0.835603730000000 ]- # 26 (H) - [ -0.813703420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.006032780000000, -0.072944640000000 ] - [ 0.000000000000000, -0.019159920000000, -0.997399430000000 ]- # 27 (H) - [ -0.885119180000000, 0.000000000000000, 0.011888260000000 ] - [ 0.000000000000000, -0.923854120000000, 0.000000000000000 ] - [ 0.025082320000000, 0.000000000000000, -0.882985530000000 ]- # 28 (H) - [ -1.117754790000000, 0.220647150000000, -0.114721640000000 ] - [ 0.235973940000000, -0.933400220000000, 0.091288500000000 ] - [ -0.137400860000000, 0.097272850000000, -0.835603730000000 ]- # 29 (H) - [ -1.117754790000000, 0.220647150000000, 0.114721640000000 ] - [ 0.235973940000000, -0.933400220000000, -0.091288500000000 ] - 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