# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/03dc3925-837f-49a9-a9e7-dabe30b8babe/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 Na3AlF6 / R-3 (148) / materials id 676512](https://mdr.nims.go.jp/datasets/5d4f6bb8-716f-44a0-9bda-0da60fc98da5) ## 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: "R-3" number: 148 Hall_symbol: "-R 3"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.786571870000002, 1.608828046666665, 4.484068633333329 ] # a - [ -2.786571889999997, 1.608828006666665, 4.484068633333329 ] # b - [ 0.000000020000003, -3.217656053333335, 4.484068633333329 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.269490530000000, 0.269490530000001, 0.269490530000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.730509470000000, 0.730509460000000, 0.730509470000000 ] mass: 22.989769 - symbol: Al # 4 coordinates: [ 0.500000000000000, 0.500000010000001, 0.500000000000000 ] mass: 26.981539 - symbol: F # 5 coordinates: [ 0.294994980000000, 0.820705460000001, 0.620898650000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.379101350000000, 0.705005010000000, 0.179294540000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.179294540000000, 0.379101350000000, 0.705005010000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.820705460000000, 0.620898650000001, 0.294994980000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.620898650000000, 0.294994980000001, 0.820705460000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.705005010000000, 0.179294540000000, 0.379101350000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.179431939838601, 0.103595080206492, 0.074337250517404 ] # a* - [ -0.179431941325663, 0.103595077975900, 0.074337250517404 ] # b* - [ 0.000000001487061, -0.207190158182393, 0.074337250517404 ] # c*unit_cell: lattice: - [ 5.573143760000000, 0.000000040000000, 0.000000000000000 ] # a - [ -2.786571910000000, 4.826484060000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.452205899999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.269490530000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.063842800000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.602823860000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.397176140000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.936157200000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.730509470000000 ] mass: 22.989769 reduced_to: 3 - symbol: Al # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 26.981539 reduced_to: 10 - symbol: F # 13 coordinates: [ 0.049461950000000, 0.624634380000000, 0.245533030000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.291301050000000, 0.908505760000000, 0.087800300000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.091494240000000, 0.382795290000000, 0.087800300000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.575172430000000, 0.950538050000000, 0.245533030000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.375365620000000, 0.424827570000000, 0.245533030000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.617204710000000, 0.708698950000000, 0.087800300000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.716128620000000, 0.957967720000000, 0.578866360000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 20 coordinates: [ 0.957967720000000, 0.241839100000000, 0.421133640000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 21 coordinates: [ 0.758160900000000, 0.716128620000000, 0.421133640000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 22 coordinates: [ 0.241839100000000, 0.283871380000000, 0.578866360000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 23 coordinates: [ 0.042032280000000, 0.758160900000000, 0.578866360000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 24 coordinates: [ 0.283871380000000, 0.042032280000000, 0.421133640000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 25 coordinates: [ 0.382795290000000, 0.291301050000000, 0.912199700000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 26 coordinates: [ 0.624634380000000, 0.575172430000000, 0.754466970000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 27 coordinates: [ 0.424827570000000, 0.049461950000000, 0.754466970000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 28 coordinates: [ 0.908505760000000, 0.617204710000000, 0.912199700000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 29 coordinates: [ 0.708698950000000, 0.091494240000000, 0.912199700000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 30 coordinates: [ 0.950538050000000, 0.375365620000000, 0.754466970000000 ] mass: 18.998403 reduced_to: 18supercell: lattice: - [ 11.146287520000000, 0.000000080000000, 0.000000000000000 ] # a - [ -5.573143820000000, 9.652968120000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.452205899999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.269490530000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.269490530000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.269490530000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.269490530000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.063842800000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.063842800000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.063842800000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.063842800000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.602823860000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 18 coordinates: [ 0.833333335000000, 0.166666665000000, 0.602823860000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 19 coordinates: [ 0.333333335000000, 0.666666665000000, 0.602823860000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 20 coordinates: [ 0.833333335000000, 0.666666665000000, 0.602823860000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 21 coordinates: [ 0.166666665000000, 0.333333335000000, 0.397176140000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 22 coordinates: [ 0.666666665000000, 0.333333335000000, 0.397176140000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 23 coordinates: [ 0.166666665000000, 0.833333335000000, 0.397176140000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 24 coordinates: [ 0.666666665000000, 0.833333335000000, 0.397176140000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 25 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 26 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 27 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 28 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 29 coordinates: [ 0.166666665000000, 0.333333335000000, 0.936157200000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 30 coordinates: [ 0.666666665000000, 0.333333335000000, 0.936157200000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 31 coordinates: [ 0.166666665000000, 0.833333335000000, 0.936157200000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 32 coordinates: [ 0.666666665000000, 0.833333335000000, 0.936157200000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.730509470000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.730509470000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.730509470000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.730509470000000 ] mass: 22.989769 reduced_to: 9 - symbol: Al # 37 coordinates: [ 0.166666665000000, 0.333333335000000, 0.166666670000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 38 coordinates: [ 0.666666665000000, 0.333333335000000, 0.166666670000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 39 coordinates: [ 0.166666665000000, 0.833333335000000, 0.166666670000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 40 coordinates: [ 0.666666665000000, 0.833333335000000, 0.166666670000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 45 coordinates: [ 0.333333335000000, 0.166666665000000, 0.833333330000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 46 coordinates: [ 0.833333335000000, 0.166666665000000, 0.833333330000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 47 coordinates: [ 0.333333335000000, 0.666666665000000, 0.833333330000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 48 coordinates: [ 0.833333335000000, 0.666666665000000, 0.833333330000000 ] mass: 26.981539 reduced_to: 37 - symbol: F # 49 coordinates: [ 0.024730975000000, 0.312317190000000, 0.245533030000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.524730975000000, 0.312317190000000, 0.245533030000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.024730975000000, 0.812317190000000, 0.245533030000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 52 coordinates: [ 0.524730975000000, 0.812317190000000, 0.245533030000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 53 coordinates: [ 0.145650525000000, 0.454252880000000, 0.087800300000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.645650525000000, 0.454252880000000, 0.087800300000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 55 coordinates: [ 0.145650525000000, 0.954252880000000, 0.087800300000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 56 coordinates: [ 0.645650525000000, 0.954252880000000, 0.087800300000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 57 coordinates: [ 0.045747120000000, 0.191397645000000, 0.087800300000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.545747120000000, 0.191397645000000, 0.087800300000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 59 coordinates: [ 0.045747120000000, 0.691397645000000, 0.087800300000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 60 coordinates: [ 0.545747120000000, 0.691397645000000, 0.087800300000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 61 coordinates: [ 0.287586215000000, 0.475269025000000, 0.245533030000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.787586215000000, 0.475269025000000, 0.245533030000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 63 coordinates: [ 0.287586215000000, 0.975269025000000, 0.245533030000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 64 coordinates: [ 0.787586215000000, 0.975269025000000, 0.245533030000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 65 coordinates: [ 0.187682810000000, 0.212413785000000, 0.245533030000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.687682810000000, 0.212413785000000, 0.245533030000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 67 coordinates: [ 0.187682810000000, 0.712413785000000, 0.245533030000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 68 coordinates: [ 0.687682810000000, 0.712413785000000, 0.245533030000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 69 coordinates: [ 0.308602355000000, 0.354349475000000, 0.087800300000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 70 coordinates: [ 0.808602355000000, 0.354349475000000, 0.087800300000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 71 coordinates: [ 0.308602355000000, 0.854349475000000, 0.087800300000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 72 coordinates: [ 0.808602355000000, 0.854349475000000, 0.087800300000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 73 coordinates: [ 0.358064310000000, 0.478983860000000, 0.578866360000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 74 coordinates: [ 0.858064310000000, 0.478983860000000, 0.578866360000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 75 coordinates: [ 0.358064310000000, 0.978983860000000, 0.578866360000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 76 coordinates: [ 0.858064310000000, 0.978983860000000, 0.578866360000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 77 coordinates: [ 0.478983860000000, 0.120919550000000, 0.421133640000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 78 coordinates: [ 0.978983860000000, 0.120919550000000, 0.421133640000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 79 coordinates: [ 0.478983860000000, 0.620919550000000, 0.421133640000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 80 coordinates: [ 0.978983860000000, 0.620919550000000, 0.421133640000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 81 coordinates: [ 0.379080450000000, 0.358064310000000, 0.421133640000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 82 coordinates: [ 0.879080450000000, 0.358064310000000, 0.421133640000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 83 coordinates: [ 0.379080450000000, 0.858064310000000, 0.421133640000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 84 coordinates: [ 0.879080450000000, 0.858064310000000, 0.421133640000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 85 coordinates: [ 0.120919550000000, 0.141935690000000, 0.578866360000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 86 coordinates: [ 0.620919550000000, 0.141935690000000, 0.578866360000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 87 coordinates: [ 0.120919550000000, 0.641935690000000, 0.578866360000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 88 coordinates: [ 0.620919550000000, 0.641935690000000, 0.578866360000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 89 coordinates: [ 0.021016140000000, 0.379080450000000, 0.578866360000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 90 coordinates: [ 0.521016140000000, 0.379080450000000, 0.578866360000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 91 coordinates: [ 0.021016140000000, 0.879080450000000, 0.578866360000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 92 coordinates: [ 0.521016140000000, 0.879080450000000, 0.578866360000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 93 coordinates: [ 0.141935690000000, 0.021016140000000, 0.421133640000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 94 coordinates: [ 0.641935690000000, 0.021016140000000, 0.421133640000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 95 coordinates: [ 0.141935690000000, 0.521016140000000, 0.421133640000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 96 coordinates: [ 0.641935690000000, 0.521016140000000, 0.421133640000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 97 coordinates: [ 0.191397645000000, 0.145650525000000, 0.912199700000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 98 coordinates: [ 0.691397645000000, 0.145650525000000, 0.912199700000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 99 coordinates: [ 0.191397645000000, 0.645650525000000, 0.912199700000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 100 coordinates: [ 0.691397645000000, 0.645650525000000, 0.912199700000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 101 coordinates: [ 0.312317190000000, 0.287586215000000, 0.754466970000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 102 coordinates: [ 0.812317190000000, 0.287586215000000, 0.754466970000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 103 coordinates: [ 0.312317190000000, 0.787586215000000, 0.754466970000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 104 coordinates: [ 0.812317190000000, 0.787586215000000, 0.754466970000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 105 coordinates: [ 0.212413785000000, 0.024730975000000, 0.754466970000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 106 coordinates: [ 0.712413785000000, 0.024730975000000, 0.754466970000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 107 coordinates: [ 0.212413785000000, 0.524730975000000, 0.754466970000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 108 coordinates: [ 0.712413785000000, 0.524730975000000, 0.754466970000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 109 coordinates: [ 0.454252880000000, 0.308602355000000, 0.912199700000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 110 coordinates: [ 0.954252880000000, 0.308602355000000, 0.912199700000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 111 coordinates: [ 0.454252880000000, 0.808602355000000, 0.912199700000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 112 coordinates: [ 0.954252880000000, 0.808602355000000, 0.912199700000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 113 coordinates: [ 0.354349475000000, 0.045747120000000, 0.912199700000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 114 coordinates: [ 0.854349475000000, 0.045747120000000, 0.912199700000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 115 coordinates: [ 0.354349475000000, 0.545747120000000, 0.912199700000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 116 coordinates: [ 0.854349475000000, 0.545747120000000, 0.912199700000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 117 coordinates: [ 0.475269025000000, 0.187682810000000, 0.754466970000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 118 coordinates: [ 0.975269025000000, 0.187682810000000, 0.754466970000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 119 coordinates: [ 0.475269025000000, 0.687682810000000, 0.754466970000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 120 coordinates: [ 0.975269025000000, 0.687682810000000, 0.754466970000000 ] mass: 18.998403 reduced_to: 69born_effective_charge:- # 1 (Na) - [ 1.072479870000000, 0.025318610000000, -0.000000000000000 ] - [ -0.025318610000000, 1.072479880000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.013673680000000 ]- # 2 (Na) - [ 1.059141590000000, -0.008174960000000, 0.000000000000000 ] - [ 0.008174960000000, 1.059141590000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.091335060000000 ]- # 3 (Na) - 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