# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1a3de02f-d95c-492b-97fa-d438ceaf3fa1/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 Na2Al2B2O7 / P-31c (163) / materials id 554041](https://mdr.nims.go.jp/datasets/acce38bc-2faa-4b9e-8379-e837ab69f91c) ## 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-31c" number: 163 Hall_symbol: "-P 3 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.838957020000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.419478510000000, 4.190659700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.309162750000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 - symbol: Al # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.362701510000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.862701510000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.137298490000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.637298490000000 ] mass: 26.981539 - symbol: B # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.102320390000000 ] mass: 10.811000 - symbol: B # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.602320390000000 ] mass: 10.811000 - symbol: B # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.897679610000000 ] mass: 10.811000 - symbol: B # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.397679610000000 ] mass: 10.811000 - symbol: O # 13 coordinates: [ 0.960528420000000, 0.352315290000000, 0.102443460000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.391786870000000, 0.352315290000000, 0.397556540000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.960528420000000, 0.608213130000000, 0.397556540000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.352315290000000, 0.960528420000000, 0.602443460000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.039471580000000, 0.391786870000000, 0.602443460000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.647684710000000, 0.608213130000000, 0.102443460000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.608213130000000, 0.960528420000000, 0.897556540000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.039471580000000, 0.647684710000000, 0.897556540000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.352315290000000, 0.391786870000000, 0.897556540000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.647684710000000, 0.039471580000000, 0.397556540000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.391786870000000, 0.039471580000000, 0.102443460000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.608213130000000, 0.647684710000000, 0.602443460000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.206656102930214, 0.119312956859752, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.238625913719503, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.065320358554553 ] # c*unit_cell: lattice: - [ 4.838957020000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.419478510000000, 4.190659700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.309162750000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.362701510000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.862701510000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.137298490000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.637298490000000 ] mass: 26.981539 reduced_to: 8 - symbol: B # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.102320390000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.602320390000000 ] mass: 10.811000 reduced_to: 10 - symbol: B # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.897679610000000 ] mass: 10.811000 reduced_to: 11 - symbol: B # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.397679610000000 ] mass: 10.811000 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.960528420000000, 0.352315290000000, 0.102443460000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.391786870000000, 0.352315290000000, 0.397556540000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.960528420000000, 0.608213130000000, 0.397556540000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.352315290000000, 0.960528420000000, 0.602443460000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.039471580000000, 0.391786870000000, 0.602443460000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.647684710000000, 0.608213130000000, 0.102443460000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.608213130000000, 0.960528420000000, 0.897556540000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.039471580000000, 0.647684710000000, 0.897556540000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.352315290000000, 0.391786870000000, 0.897556540000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.647684710000000, 0.039471580000000, 0.397556540000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.391786870000000, 0.039471580000000, 0.102443460000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.608213130000000, 0.647684710000000, 0.602443460000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 26supercell: lattice: - [ 9.677914039999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.838957020000000, 8.381319400000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.309162750000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Al # 17 coordinates: [ 0.166666665000000, 0.333333335000000, 0.362701510000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.666666665000000, 0.333333335000000, 0.362701510000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 19 coordinates: [ 0.166666665000000, 0.833333335000000, 0.362701510000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 20 coordinates: [ 0.666666665000000, 0.833333335000000, 0.362701510000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 21 coordinates: [ 0.333333335000000, 0.166666665000000, 0.862701510000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.833333335000000, 0.166666665000000, 0.862701510000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 23 coordinates: [ 0.333333335000000, 0.666666665000000, 0.862701510000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 24 coordinates: [ 0.833333335000000, 0.666666665000000, 0.862701510000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 25 coordinates: [ 0.166666665000000, 0.333333335000000, 0.137298490000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.666666665000000, 0.333333335000000, 0.137298490000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 27 coordinates: [ 0.166666665000000, 0.833333335000000, 0.137298490000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 28 coordinates: [ 0.666666665000000, 0.833333335000000, 0.137298490000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 29 coordinates: [ 0.333333335000000, 0.166666665000000, 0.637298490000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 30 coordinates: [ 0.833333335000000, 0.166666665000000, 0.637298490000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 31 coordinates: [ 0.333333335000000, 0.666666665000000, 0.637298490000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 32 coordinates: [ 0.833333335000000, 0.666666665000000, 0.637298490000000 ] mass: 26.981539 reduced_to: 29 - symbol: B # 33 coordinates: [ 0.333333335000000, 0.166666665000000, 0.102320390000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 34 coordinates: [ 0.833333335000000, 0.166666665000000, 0.102320390000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 35 coordinates: [ 0.333333335000000, 0.666666665000000, 0.102320390000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 36 coordinates: [ 0.833333335000000, 0.666666665000000, 0.102320390000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 37 coordinates: [ 0.166666665000000, 0.333333335000000, 0.602320390000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 38 coordinates: [ 0.666666665000000, 0.333333335000000, 0.602320390000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 39 coordinates: [ 0.166666665000000, 0.833333335000000, 0.602320390000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 40 coordinates: [ 0.666666665000000, 0.833333335000000, 0.602320390000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 41 coordinates: [ 0.166666665000000, 0.333333335000000, 0.897679610000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 42 coordinates: [ 0.666666665000000, 0.333333335000000, 0.897679610000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 43 coordinates: [ 0.166666665000000, 0.833333335000000, 0.897679610000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 44 coordinates: [ 0.666666665000000, 0.833333335000000, 0.897679610000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 45 coordinates: [ 0.333333335000000, 0.166666665000000, 0.397679610000000 ] mass: 10.811000 reduced_to: 45 - symbol: B # 46 coordinates: [ 0.833333335000000, 0.166666665000000, 0.397679610000000 ] mass: 10.811000 reduced_to: 45 - symbol: B # 47 coordinates: [ 0.333333335000000, 0.666666665000000, 0.397679610000000 ] mass: 10.811000 reduced_to: 45 - symbol: B # 48 coordinates: [ 0.833333335000000, 0.666666665000000, 0.397679610000000 ] mass: 10.811000 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.480264210000000, 0.176157645000000, 0.102443460000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.980264210000000, 0.176157645000000, 0.102443460000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.480264210000000, 0.676157645000000, 0.102443460000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.980264210000000, 0.676157645000000, 0.102443460000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.195893435000000, 0.176157645000000, 0.397556540000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.695893435000000, 0.176157645000000, 0.397556540000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.195893435000000, 0.676157645000000, 0.397556540000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.695893435000000, 0.676157645000000, 0.397556540000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.480264210000000, 0.304106565000000, 0.397556540000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.980264210000000, 0.304106565000000, 0.397556540000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.480264210000000, 0.804106565000000, 0.397556540000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.980264210000000, 0.804106565000000, 0.397556540000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.176157645000000, 0.480264210000000, 0.602443460000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.676157645000000, 0.480264210000000, 0.602443460000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.176157645000000, 0.980264210000000, 0.602443460000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.676157645000000, 0.980264210000000, 0.602443460000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.019735790000000, 0.195893435000000, 0.602443460000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.519735790000000, 0.195893435000000, 0.602443460000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.019735790000000, 0.695893435000000, 0.602443460000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.519735790000000, 0.695893435000000, 0.602443460000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.323842355000000, 0.304106565000000, 0.102443460000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.823842355000000, 0.304106565000000, 0.102443460000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.323842355000000, 0.804106565000000, 0.102443460000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.823842355000000, 0.804106565000000, 0.102443460000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.304106565000000, 0.480264210000000, 0.897556540000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.804106565000000, 0.480264210000000, 0.897556540000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.304106565000000, 0.980264210000000, 0.897556540000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.804106565000000, 0.980264210000000, 0.897556540000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.019735790000000, 0.323842355000000, 0.897556540000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.519735790000000, 0.323842355000000, 0.897556540000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.019735790000000, 0.823842355000000, 0.897556540000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.519735790000000, 0.823842355000000, 0.897556540000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.176157645000000, 0.195893435000000, 0.897556540000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.676157645000000, 0.195893435000000, 0.897556540000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.176157645000000, 0.695893435000000, 0.897556540000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.676157645000000, 0.695893435000000, 0.897556540000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.323842355000000, 0.019735790000000, 0.397556540000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.823842355000000, 0.019735790000000, 0.397556540000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.323842355000000, 0.519735790000000, 0.397556540000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.823842355000000, 0.519735790000000, 0.397556540000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.195893435000000, 0.019735790000000, 0.102443460000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.695893435000000, 0.019735790000000, 0.102443460000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.195893435000000, 0.519735790000000, 0.102443460000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.695893435000000, 0.519735790000000, 0.102443460000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.304106565000000, 0.323842355000000, 0.602443460000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.804106565000000, 0.323842355000000, 0.602443460000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.304106565000000, 0.823842355000000, 0.602443460000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.804106565000000, 0.823842355000000, 0.602443460000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.333333335000000, 0.166666665000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.833333335000000, 0.166666665000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.333333335000000, 0.666666665000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.833333335000000, 0.666666665000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.166666665000000, 0.333333335000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.666666665000000, 0.333333335000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.166666665000000, 0.833333335000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.666666665000000, 0.833333335000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 101born_effective_charge:- # 1 (Na) - [ 1.165449540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.165449540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.159145340000000 ]- # 2 (Na) - [ 1.072799030000000, 0.027693180000000, 0.000000000000000 ] - [ -0.027693170000000, 1.072799030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.140888120000000 ]- # 3 (Na) - [ 1.072799025629005, -0.027693172429215, 0.000000000000000 ] - [ 0.027693177570785, 1.072799034370995, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.140888120000000 ]- # 4 (Na) - [ 1.165449540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.165449540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.159145340000000 ]- # 5 (Al) - [ 2.629987510000000, -0.231534350000000, 0.000000000000000 ] - [ 0.231534350000000, 2.629987510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.504342470000000 ]- # 6 (Al) - [ 2.629987510341684, 0.231534349408185, 0.000000000000000 ] - [ -0.231534350591815, 2.629987509658315, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.504342470000000 ]- # 7 (Al) - [ 2.629987510341684, 0.231534349408185, 0.000000000000000 ] - [ -0.231534350591815, 2.629987509658315, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.504342470000000 ]- # 8 (Al) - [ 2.629987510000000, -0.231534350000000, 0.000000000000000 ] - [ 0.231534350000000, 2.629987510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.504342470000000 ]- # 9 (B) - [ 2.742614800000000, -0.230913060000000, 0.000000000000000 ] - [ 0.230913050000000, 2.742614800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.534178580000000 ]- # 10 (B) - [ 2.742614804670894, 0.230913051909773, 0.000000000000000 ] - [ -0.230913058090227, 2.742614795329106, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.534178580000000 ]- # 11 (B) - [ 2.742614800000000, -0.230913060000000, 0.000000000000000 ] - [ 0.230913050000000, 2.742614800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.534178580000000 ]- # 12 (B) - [ 2.742614804670894, 0.230913051909773, 0.000000000000000 ] - 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