# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/097b8965-f944-4419-8715-1a15d3999cce/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 Nd2Th8O19 / P-4m2 (115) / materials id 676552](https://mdr.nims.go.jp/datasets/1e470a4c-43af-494f-907a-65a0b1b41369) ## 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: "P-4m2" number: 115 Hall_symbol: "P -4 -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.931340620000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.931340620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 27.853680090000001 ] # c points: - symbol: Nd # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.944085750000000 ] mass: 144.242000 - symbol: Nd # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.055914250000000 ] mass: 144.242000 - symbol: Th # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.150354030000000 ] mass: 232.038060 - symbol: Th # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250340750000000 ] mass: 232.038060 - symbol: Th # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.350212460000000 ] mass: 232.038060 - symbol: Th # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.450071470000000 ] mass: 232.038060 - symbol: Th # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.549928530000000 ] mass: 232.038060 - symbol: Th # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.649787540000000 ] mass: 232.038060 - symbol: Th # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.749659250000000 ] mass: 232.038060 - symbol: Th # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.849645970000000 ] mass: 232.038060 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.198445870000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.301053790000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.399862260000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.600137740000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.698946210000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.700506330000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.801554130000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.797752130000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.895281310000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.904176780000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.104718690000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.095823220000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.202247870000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.299493670000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.400420660000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.599579340000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.254366155634716, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.254366155634716, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.035901898663617 ] # c*unit_cell: lattice: - [ 3.931340620000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.931340620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 27.853680090000001 ] # c points: - symbol: Nd # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.944085750000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.055914250000000 ] mass: 144.242000 reduced_to: 2 - symbol: Th # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.150354030000000 ] mass: 232.038060 reduced_to: 3 - symbol: Th # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250340750000000 ] mass: 232.038060 reduced_to: 4 - symbol: Th # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.350212460000000 ] mass: 232.038060 reduced_to: 5 - symbol: Th # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.450071470000000 ] mass: 232.038060 reduced_to: 6 - symbol: Th # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.549928530000000 ] mass: 232.038060 reduced_to: 7 - symbol: Th # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.649787540000000 ] mass: 232.038060 reduced_to: 8 - symbol: Th # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.749659250000000 ] mass: 232.038060 reduced_to: 9 - symbol: Th # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.849645970000000 ] mass: 232.038060 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.198445870000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.301053790000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.399862260000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.600137740000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.698946210000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.700506330000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.801554130000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.797752130000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.895281310000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.904176780000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.104718690000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.095823220000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.202247870000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.299493670000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.400420660000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.599579340000000 ] mass: 15.999400 reduced_to: 29supercell: lattice: - [ 7.862681240000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.862681240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 27.853680090000001 ] # c points: - symbol: Nd # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.944085750000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.944085750000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.944085750000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.944085750000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.055914250000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.055914250000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.055914250000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.055914250000000 ] mass: 144.242000 reduced_to: 5 - symbol: Th # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.150354030000000 ] mass: 232.038060 reduced_to: 9 - symbol: Th # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.150354030000000 ] mass: 232.038060 reduced_to: 9 - symbol: Th # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.150354030000000 ] mass: 232.038060 reduced_to: 9 - symbol: Th # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.150354030000000 ] mass: 232.038060 reduced_to: 9 - symbol: Th # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250340750000000 ] mass: 232.038060 reduced_to: 13 - symbol: Th # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250340750000000 ] mass: 232.038060 reduced_to: 13 - symbol: Th # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250340750000000 ] mass: 232.038060 reduced_to: 13 - symbol: Th # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250340750000000 ] mass: 232.038060 reduced_to: 13 - symbol: Th # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.350212460000000 ] mass: 232.038060 reduced_to: 17 - symbol: Th # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.350212460000000 ] mass: 232.038060 reduced_to: 17 - symbol: Th # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.350212460000000 ] mass: 232.038060 reduced_to: 17 - symbol: Th # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.350212460000000 ] mass: 232.038060 reduced_to: 17 - symbol: Th # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.450071470000000 ] mass: 232.038060 reduced_to: 21 - symbol: Th # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.450071470000000 ] mass: 232.038060 reduced_to: 21 - symbol: Th # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.450071470000000 ] mass: 232.038060 reduced_to: 21 - symbol: Th # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.450071470000000 ] mass: 232.038060 reduced_to: 21 - symbol: Th # 25 coordinates: [ 0.250000000000000, 0.000000000000000, 0.549928530000000 ] mass: 232.038060 reduced_to: 25 - symbol: Th # 26 coordinates: [ 0.750000000000000, 0.000000000000000, 0.549928530000000 ] mass: 232.038060 reduced_to: 25 - symbol: Th # 27 coordinates: [ 0.250000000000000, 0.500000000000000, 0.549928530000000 ] mass: 232.038060 reduced_to: 25 - symbol: Th # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.549928530000000 ] mass: 232.038060 reduced_to: 25 - symbol: Th # 29 coordinates: [ 0.000000000000000, 0.250000000000000, 0.649787540000000 ] mass: 232.038060 reduced_to: 29 - symbol: Th # 30 coordinates: [ 0.500000000000000, 0.250000000000000, 0.649787540000000 ] mass: 232.038060 reduced_to: 29 - symbol: Th # 31 coordinates: [ 0.000000000000000, 0.750000000000000, 0.649787540000000 ] mass: 232.038060 reduced_to: 29 - symbol: Th # 32 coordinates: [ 0.500000000000000, 0.750000000000000, 0.649787540000000 ] mass: 232.038060 reduced_to: 29 - symbol: Th # 33 coordinates: [ 0.250000000000000, 0.000000000000000, 0.749659250000000 ] mass: 232.038060 reduced_to: 33 - symbol: Th # 34 coordinates: [ 0.750000000000000, 0.000000000000000, 0.749659250000000 ] mass: 232.038060 reduced_to: 33 - symbol: Th # 35 coordinates: [ 0.250000000000000, 0.500000000000000, 0.749659250000000 ] mass: 232.038060 reduced_to: 33 - symbol: Th # 36 coordinates: [ 0.750000000000000, 0.500000000000000, 0.749659250000000 ] mass: 232.038060 reduced_to: 33 - symbol: Th # 37 coordinates: [ 0.000000000000000, 0.250000000000000, 0.849645970000000 ] mass: 232.038060 reduced_to: 37 - symbol: Th # 38 coordinates: [ 0.500000000000000, 0.250000000000000, 0.849645970000000 ] mass: 232.038060 reduced_to: 37 - symbol: Th # 39 coordinates: [ 0.000000000000000, 0.750000000000000, 0.849645970000000 ] mass: 232.038060 reduced_to: 37 - symbol: Th # 40 coordinates: [ 0.500000000000000, 0.750000000000000, 0.849645970000000 ] mass: 232.038060 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.250000000000000, 0.250000000000000, 0.198445870000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.750000000000000, 0.250000000000000, 0.198445870000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.250000000000000, 0.750000000000000, 0.198445870000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.750000000000000, 0.750000000000000, 0.198445870000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.301053790000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.301053790000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.301053790000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.301053790000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.250000000000000, 0.250000000000000, 0.399862260000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.750000000000000, 0.250000000000000, 0.399862260000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.250000000000000, 0.750000000000000, 0.399862260000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.750000000000000, 0.750000000000000, 0.399862260000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.250000000000000, 0.250000000000000, 0.600137740000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.750000000000000, 0.250000000000000, 0.600137740000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.250000000000000, 0.750000000000000, 0.600137740000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.750000000000000, 0.750000000000000, 0.600137740000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.698946210000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.698946210000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.698946210000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.698946210000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.250000000000000, 0.250000000000000, 0.700506330000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.750000000000000, 0.250000000000000, 0.700506330000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.250000000000000, 0.750000000000000, 0.700506330000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.750000000000000, 0.750000000000000, 0.700506330000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.250000000000000, 0.250000000000000, 0.801554130000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.750000000000000, 0.250000000000000, 0.801554130000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.250000000000000, 0.750000000000000, 0.801554130000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.750000000000000, 0.750000000000000, 0.801554130000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.797752130000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.797752130000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.797752130000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.797752130000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.895281310000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.895281310000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.895281310000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.895281310000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.250000000000000, 0.250000000000000, 0.904176780000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.750000000000000, 0.250000000000000, 0.904176780000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.250000000000000, 0.750000000000000, 0.904176780000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.750000000000000, 0.750000000000000, 0.904176780000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.104718690000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.104718690000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.104718690000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.104718690000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.250000000000000, 0.250000000000000, 0.095823220000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.750000000000000, 0.250000000000000, 0.095823220000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.250000000000000, 0.750000000000000, 0.095823220000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.750000000000000, 0.750000000000000, 0.095823220000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.202247870000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.202247870000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.202247870000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.202247870000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.250000000000000, 0.250000000000000, 0.299493670000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.750000000000000, 0.250000000000000, 0.299493670000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.250000000000000, 0.750000000000000, 0.299493670000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.750000000000000, 0.750000000000000, 0.299493670000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.400420660000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.400420660000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.400420660000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.400420660000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.000000000000000, 0.000000000000000, 0.599579340000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.500000000000000, 0.000000000000000, 0.599579340000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.000000000000000, 0.500000000000000, 0.599579340000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 116 coordinates: [ 0.500000000000000, 0.500000000000000, 0.599579340000000 ] mass: 15.999400 reduced_to: 113born_effective_charge:- # 1 (Nd) - [ 4.384533710000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.699153750000000, 0.000000000000000 ] - 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