# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8481cf83-0322-49a5-b4cc-04286bbe9e17/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 Li2NbOF5 / P3_1 (144) / materials id 756639](https://mdr.nims.go.jp/datasets/066467a1-c4d0-4152-8631-909e7c69b7ec) ## 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: "P3_1" number: 144 Hall_symbol: "P 31"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.959542690000000, -0.000000010000000, 0.000000000000000 ] # a - [ -2.479771330000000, 4.295089970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.707522350000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.344538400000000, 0.692902800000000, 0.169514900000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.307097200000000, 0.651635620000000, 0.502848230000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.348364380000000, 0.655461600000000, 0.836181570000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.990269720000000, 0.998018370000000, 0.502242300000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.007748640000000, 0.009730280000000, 0.168908970000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.001981630000000, 0.992251360000000, 0.835575640000000 ] mass: 6.941000 - symbol: Nb # 7 coordinates: [ 0.671699130000000, 0.312736110000000, 0.006634620000000 ] mass: 92.906380 - symbol: Nb # 8 coordinates: [ 0.687263890000000, 0.358963030000000, 0.339967950000000 ] mass: 92.906380 - symbol: Nb # 9 coordinates: [ 0.641036970000000, 0.328300870000000, 0.673301280000000 ] mass: 92.906380 - symbol: O # 10 coordinates: [ 0.352240510000000, 0.324551970000000, 0.749822590000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.972311460000000, 0.647759490000000, 0.416489260000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.675448030000000, 0.027688540000000, 0.083155930000000 ] mass: 15.999400 - symbol: F # 13 coordinates: [ 0.985213830000000, 0.336640940000000, 0.248442080000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.993175520000000, 0.341062090000000, 0.914308080000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.982672750000000, 0.321763290000000, 0.580496370000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.330404870000000, 0.325749620000000, 0.415220580000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.347979030000000, 0.348108800000000, 0.079954570000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.663359060000000, 0.648572900000000, 0.581775410000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.658937910000000, 0.652113420000000, 0.247641420000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.678236710000000, 0.660909460000000, 0.913829700000000 ] mass: 18.998403 - symbol: F # 21 coordinates: [ 0.995344750000000, 0.669595130000000, 0.081887250000000 ] mass: 18.998403 - symbol: F # 22 coordinates: [ 0.000129780000000, 0.652020970000000, 0.746621240000000 ] mass: 18.998403 - symbol: F # 23 coordinates: [ 0.651891200000000, 0.999870220000000, 0.413287910000000 ] mass: 18.998403 - symbol: F # 24 coordinates: [ 0.674250380000000, 0.004655250000000, 0.748553910000000 ] mass: 18.998403 - symbol: F # 25 coordinates: [ 0.339090540000000, 0.017327250000000, 0.247163040000000 ] mass: 18.998403 - symbol: F # 26 coordinates: [ 0.347886580000000, 0.006824480000000, 0.580974750000000 ] mass: 18.998403 - symbol: F # 27 coordinates: [ 0.351427100000000, 0.014786170000000, 0.915108750000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.201631493802934, 0.116411996267819, 0.000000000000000 ] # a* - [ 0.000000000469446, 0.232823993943978, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.072952644137035 ] # c*unit_cell: lattice: - [ 4.959542690000000, -0.000000010000000, 0.000000000000000 ] # a - [ -2.479771330000000, 4.295089970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.707522350000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.344538400000000, 0.692902800000000, 0.169514900000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.307097200000000, 0.651635620000000, 0.502848230000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.348364380000000, 0.655461600000000, 0.836181570000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.990269720000000, 0.998018370000000, 0.502242300000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.007748640000000, 0.009730280000000, 0.168908970000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.001981630000000, 0.992251360000000, 0.835575640000000 ] mass: 6.941000 reduced_to: 6 - symbol: Nb # 7 coordinates: [ 0.671699130000000, 0.312736110000000, 0.006634620000000 ] mass: 92.906380 reduced_to: 7 - symbol: Nb # 8 coordinates: [ 0.687263890000000, 0.358963030000000, 0.339967950000000 ] mass: 92.906380 reduced_to: 8 - symbol: Nb # 9 coordinates: [ 0.641036970000000, 0.328300870000000, 0.673301280000000 ] mass: 92.906380 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.352240510000000, 0.324551970000000, 0.749822590000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.972311460000000, 0.647759490000000, 0.416489260000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.675448030000000, 0.027688540000000, 0.083155930000000 ] mass: 15.999400 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.985213830000000, 0.336640940000000, 0.248442080000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.993175520000000, 0.341062090000000, 0.914308080000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.982672750000000, 0.321763290000000, 0.580496370000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.330404870000000, 0.325749620000000, 0.415220580000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.347979030000000, 0.348108800000000, 0.079954570000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.663359060000000, 0.648572900000000, 0.581775410000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.658937910000000, 0.652113420000000, 0.247641420000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.678236710000000, 0.660909460000000, 0.913829700000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.995344750000000, 0.669595130000000, 0.081887250000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.000129780000000, 0.652020970000000, 0.746621240000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.651891200000000, 0.999870220000000, 0.413287910000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 24 coordinates: [ 0.674250380000000, 0.004655250000000, 0.748553910000000 ] mass: 18.998403 reduced_to: 24 - symbol: F # 25 coordinates: [ 0.339090540000000, 0.017327250000000, 0.247163040000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.347886580000000, 0.006824480000000, 0.580974750000000 ] mass: 18.998403 reduced_to: 26 - symbol: F # 27 coordinates: [ 0.351427100000000, 0.014786170000000, 0.915108750000000 ] mass: 18.998403 reduced_to: 27supercell: lattice: - [ 9.919085380000000, -0.000000020000000, 0.000000000000000 ] # a - [ -4.959542660000000, 8.590179940000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.707522350000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.172269200000000, 0.346451400000000, 0.169514900000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.672269200000000, 0.346451400000000, 0.169514900000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.172269200000000, 0.846451400000000, 0.169514900000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.672269200000000, 0.846451400000000, 0.169514900000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.153548600000000, 0.325817810000000, 0.502848230000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.653548600000000, 0.325817810000000, 0.502848230000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.153548600000000, 0.825817810000000, 0.502848230000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.653548600000000, 0.825817810000000, 0.502848230000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.174182190000000, 0.327730800000000, 0.836181570000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.674182190000000, 0.327730800000000, 0.836181570000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.174182190000000, 0.827730800000000, 0.836181570000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.674182190000000, 0.827730800000000, 0.836181570000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.495134860000000, 0.499009185000000, 0.502242300000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.995134860000000, 0.499009185000000, 0.502242300000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.495134860000000, 0.999009185000000, 0.502242300000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.995134860000000, 0.999009185000000, 0.502242300000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.003874320000000, 0.004865140000000, 0.168908970000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.503874320000000, 0.004865140000000, 0.168908970000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.003874320000000, 0.504865140000000, 0.168908970000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.503874320000000, 0.504865140000000, 0.168908970000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.000990815000000, 0.496125680000000, 0.835575640000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.500990815000000, 0.496125680000000, 0.835575640000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.000990815000000, 0.996125680000000, 0.835575640000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 24 coordinates: [ 0.500990815000000, 0.996125680000000, 0.835575640000000 ] mass: 6.941000 reduced_to: 21 - symbol: Nb # 25 coordinates: [ 0.335849565000000, 0.156368055000000, 0.006634620000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 26 coordinates: [ 0.835849565000000, 0.156368055000000, 0.006634620000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 27 coordinates: [ 0.335849565000000, 0.656368055000000, 0.006634620000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 28 coordinates: [ 0.835849565000000, 0.656368055000000, 0.006634620000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 29 coordinates: [ 0.343631945000000, 0.179481515000000, 0.339967950000000 ] mass: 92.906380 reduced_to: 29 - symbol: Nb # 30 coordinates: [ 0.843631945000000, 0.179481515000000, 0.339967950000000 ] mass: 92.906380 reduced_to: 29 - symbol: Nb # 31 coordinates: [ 0.343631945000000, 0.679481515000000, 0.339967950000000 ] mass: 92.906380 reduced_to: 29 - symbol: Nb # 32 coordinates: [ 0.843631945000000, 0.679481515000000, 0.339967950000000 ] mass: 92.906380 reduced_to: 29 - symbol: Nb # 33 coordinates: [ 0.320518485000000, 0.164150435000000, 0.673301280000000 ] mass: 92.906380 reduced_to: 33 - symbol: Nb # 34 coordinates: [ 0.820518485000000, 0.164150435000000, 0.673301280000000 ] mass: 92.906380 reduced_to: 33 - symbol: Nb # 35 coordinates: [ 0.320518485000000, 0.664150435000000, 0.673301280000000 ] mass: 92.906380 reduced_to: 33 - symbol: Nb # 36 coordinates: [ 0.820518485000000, 0.664150435000000, 0.673301280000000 ] mass: 92.906380 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.176120255000000, 0.162275985000000, 0.749822590000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.676120255000000, 0.162275985000000, 0.749822590000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.176120255000000, 0.662275985000000, 0.749822590000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.676120255000000, 0.662275985000000, 0.749822590000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.486155730000000, 0.323879745000000, 0.416489260000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.986155730000000, 0.323879745000000, 0.416489260000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.486155730000000, 0.823879745000000, 0.416489260000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.986155730000000, 0.823879745000000, 0.416489260000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.337724015000000, 0.013844270000000, 0.083155930000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.837724015000000, 0.013844270000000, 0.083155930000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.337724015000000, 0.513844270000000, 0.083155930000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.837724015000000, 0.513844270000000, 0.083155930000000 ] mass: 15.999400 reduced_to: 45 - symbol: F # 49 coordinates: [ 0.492606915000000, 0.168320470000000, 0.248442080000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.992606915000000, 0.168320470000000, 0.248442080000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.492606915000000, 0.668320470000000, 0.248442080000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 52 coordinates: [ 0.992606915000000, 0.668320470000000, 0.248442080000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 53 coordinates: [ 0.496587760000000, 0.170531045000000, 0.914308080000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.996587760000000, 0.170531045000000, 0.914308080000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 55 coordinates: [ 0.496587760000000, 0.670531045000000, 0.914308080000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 56 coordinates: [ 0.996587760000000, 0.670531045000000, 0.914308080000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 57 coordinates: [ 0.491336375000000, 0.160881645000000, 0.580496370000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.991336375000000, 0.160881645000000, 0.580496370000000 ] mass: 18.998403 reduced_to: 57 - 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symbol: F # 68 coordinates: [ 0.673989515000000, 0.674054400000000, 0.079954570000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 69 coordinates: [ 0.331679530000000, 0.324286450000000, 0.581775410000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 70 coordinates: [ 0.831679530000000, 0.324286450000000, 0.581775410000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 71 coordinates: [ 0.331679530000000, 0.824286450000000, 0.581775410000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 72 coordinates: [ 0.831679530000000, 0.824286450000000, 0.581775410000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 73 coordinates: [ 0.329468955000000, 0.326056710000000, 0.247641420000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 74 coordinates: [ 0.829468955000000, 0.326056710000000, 0.247641420000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 75 coordinates: [ 0.329468955000000, 0.826056710000000, 0.247641420000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 76 coordinates: [ 0.829468955000000, 0.826056710000000, 0.247641420000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 77 coordinates: [ 0.339118355000000, 0.330454730000000, 0.913829700000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 78 coordinates: [ 0.839118355000000, 0.330454730000000, 0.913829700000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 79 coordinates: [ 0.339118355000000, 0.830454730000000, 0.913829700000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 80 coordinates: [ 0.839118355000000, 0.830454730000000, 0.913829700000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 81 coordinates: [ 0.497672375000000, 0.334797565000000, 0.081887250000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 82 coordinates: [ 0.997672375000000, 0.334797565000000, 0.081887250000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 83 coordinates: [ 0.497672375000000, 0.834797565000000, 0.081887250000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 84 coordinates: [ 0.997672375000000, 0.834797565000000, 0.081887250000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 85 coordinates: [ 0.000064890000000, 0.326010485000000, 0.746621240000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 86 coordinates: [ 0.500064890000000, 0.326010485000000, 0.746621240000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 87 coordinates: [ 0.000064890000000, 0.826010485000000, 0.746621240000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 88 coordinates: [ 0.500064890000000, 0.826010485000000, 0.746621240000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 89 coordinates: [ 0.325945600000000, 0.499935110000000, 0.413287910000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 90 coordinates: [ 0.825945600000000, 0.499935110000000, 0.413287910000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 91 coordinates: [ 0.325945600000000, 0.999935110000000, 0.413287910000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 92 coordinates: [ 0.825945600000000, 0.999935110000000, 0.413287910000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 93 coordinates: [ 0.337125190000000, 0.002327625000000, 0.748553910000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 94 coordinates: [ 0.837125190000000, 0.002327625000000, 0.748553910000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 95 coordinates: [ 0.337125190000000, 0.502327625000000, 0.748553910000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 96 coordinates: [ 0.837125190000000, 0.502327625000000, 0.748553910000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 97 coordinates: [ 0.169545270000000, 0.008663625000000, 0.247163040000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 98 coordinates: [ 0.669545270000000, 0.008663625000000, 0.247163040000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 99 coordinates: [ 0.169545270000000, 0.508663625000000, 0.247163040000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 100 coordinates: [ 0.669545270000000, 0.508663625000000, 0.247163040000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 101 coordinates: [ 0.173943290000000, 0.003412240000000, 0.580974750000000 ] mass: 18.998403 reduced_to: 101 - symbol: F # 102 coordinates: [ 0.673943290000000, 0.003412240000000, 0.580974750000000 ] mass: 18.998403 reduced_to: 101 - symbol: F # 103 coordinates: [ 0.173943290000000, 0.503412240000000, 0.580974750000000 ] mass: 18.998403 reduced_to: 101 - symbol: F # 104 coordinates: [ 0.673943290000000, 0.503412240000000, 0.580974750000000 ] mass: 18.998403 reduced_to: 101 - symbol: F # 105 coordinates: [ 0.175713550000000, 0.007393085000000, 0.915108750000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 106 coordinates: [ 0.675713550000000, 0.007393085000000, 0.915108750000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 107 coordinates: [ 0.175713550000000, 0.507393085000000, 0.915108750000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 108 coordinates: [ 0.675713550000000, 0.507393085000000, 0.915108750000000 ] mass: 18.998403 reduced_to: 105born_effective_charge:- # 1 (Li) - [ 1.182615480000000, -0.037491510000000, -0.010511840000000 ] - [ 0.038771350000000, 1.265593500000000, -0.002723160000000 ] - [ -0.025272170000000, -0.082302390000000, 1.369284240000000 ]- # 2 (Li) - [ 1.245403181925075, -0.002520853340485, 0.007614245754371 ] - [ 0.073742006404032, 1.202805798074925, -0.007741940474871 ] - [ 0.083912045428402, 0.019264853854503, 1.369284240000000 ]- # 3 (Li) - [ 1.244294807906073, -0.074381926592422, 0.002897594245629 ] - [ 0.001880933299474, 1.203914172093926, 0.010465100474871 ] - [ -0.058639875428402, 0.063037536145497, 1.369284240000000 ]- # 4 (Li) - [ 1.170156920000000, 0.036420210000000, -0.013420230000000 ] - [ -0.037074380000000, 1.282182690000000, -0.011576560000000 ] - [ -0.025098990000000, 0.047450210000000, 1.369910560000000 ]- # 5 (Li) - [ 1.254459511532467, -0.011597743764674, -0.003315480075642 ] - [ -0.085092333917249, 1.197880098467533, 0.017410540107775 ] - [ 0.053642582265787, -0.001988741968219, 1.369910560000000 ]- # 6 (Li) - [ 1.253892983630255, 0.085419419124227, 0.016735710075642 ] - [ 0.011924828778770, 1.198446626369745, -0.005833980107775 ] - [ -0.028543592265787, -0.045461468031781, 1.369910560000000 ]- # 7 (Nb) - [ 4.691752990000000, -0.069012340000000, -0.075677360000000 ] - [ -0.072312420000000, 4.762678180000000, 0.154364150000000 ] - [ 0.077950470000000, -0.046782440000000, 4.749513100000000 ]- # 8 (Nb) - [ 4.683751466330351, 0.067692738283970, -0.095844595370895 ] - 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[ 0.422410243624946, -1.594031179918667, 0.678883923812389 ] - [ -0.211662554104811, 0.526218539482243, -0.988735260000000 ]- # 24 (F) - [ -1.076557649256509, 0.537974469696113, -0.494641017961178 ] - [ 0.458445116531684, -1.367912200743491, 0.527543752408602 ] - [ -0.348145324149002, 0.461487591628059, -1.033766670000000 ]- # 25 (F) - [ -1.020432206563914, -0.342880206219628, -0.281853257948650 ] - [ -0.372959957239019, -1.403564953436086, -0.499813363834203 ] - [ -0.289281222845933, -0.550800654739033, -1.331787400000000 ]- # 26 (F) - [ -0.802992418751338, -0.283528169682473, -0.329876937806819 ] - [ -0.290137841255808, -1.355425261248662, -0.636157897580148 ] - [ -0.344368250925940, -0.662298846022192, -1.309880740000000 ]- # 27 (F) - [ -0.937408609035179, -0.391913656302234, -0.373514456084482 ] - [ -0.359578096881552, -1.180383070964822, -0.587932096154198 ] - [ -0.411687648093233, -0.603614922517795, -1.333312000000000 ]dielectric_constant: - [ 2.665733970000000, 0.000034210000000, 0.000000000000000 ] - 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