# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/29272c38-ccf1-4502-8469-63086a0507c5/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 Li3PO4 / Pmn2_1 (31) / materials id 13725](https://mdr.nims.go.jp/datasets/8a6184c2-3b99-4e9f-9c0c-2f1436f51726) ## 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: "Pmn2_1" number: 31 Hall_symbol: "P 2ac -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.087548870000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.220246400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.833647510000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.841764080000000, 0.510008310000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.158235920000000, 0.010008310000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.252927410000000, 0.327165280000000, 0.509016690000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.247072590000000, 0.672834720000000, 0.009016690000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.752927410000000, 0.672834720000000, 0.009016690000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.747072590000000, 0.327165280000000, 0.509016690000000 ] mass: 6.941000 - symbol: O # 7 coordinates: [ 0.790810010000000, 0.314056750000000, 0.107744740000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.107347350000000, 0.603672270000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.500000000000000, 0.820139410000000, 0.180464280000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.179860590000000, 0.680464280000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.290810010000000, 0.685943250000000, 0.607744740000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.209189990000000, 0.314056750000000, 0.107744740000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.892652650000000, 0.103672270000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.709189990000000, 0.685943250000000, 0.607744740000000 ] mass: 15.999400 - symbol: P # 15 coordinates: [ 0.500000000000000, 0.825450000000000, 0.501232280000000 ] mass: 30.973762 - symbol: P # 16 coordinates: [ 0.000000000000000, 0.174550000000000, 0.001232280000000 ] mass: 30.973762 reciprocal_lattice: # without 2pi - [ 0.164269728482689, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.191561838920094, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.206883103894351 ] # c*unit_cell: lattice: - [ 6.087548870000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.220246400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.833647510000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.841764080000000, 0.510008310000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.158235920000000, 0.010008310000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.252927410000000, 0.327165280000000, 0.509016690000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.247072590000000, 0.672834720000000, 0.009016690000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.752927410000000, 0.672834720000000, 0.009016690000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.747072590000000, 0.327165280000000, 0.509016690000000 ] mass: 6.941000 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.790810010000000, 0.314056750000000, 0.107744740000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.107347350000000, 0.603672270000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.500000000000000, 0.820139410000000, 0.180464280000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.179860590000000, 0.680464280000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.290810010000000, 0.685943250000000, 0.607744740000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.209189990000000, 0.314056750000000, 0.107744740000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.892652650000000, 0.103672270000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.709189990000000, 0.685943250000000, 0.607744740000000 ] mass: 15.999400 reduced_to: 14 - symbol: P # 15 coordinates: [ 0.500000000000000, 0.825450000000000, 0.501232280000000 ] mass: 30.973762 reduced_to: 15 - symbol: P # 16 coordinates: [ 0.000000000000000, 0.174550000000000, 0.001232280000000 ] mass: 30.973762 reduced_to: 16supercell: lattice: - [ 12.175097740000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.440492799999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.667295019999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.420882040000000, 0.255004155000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.420882040000000, 0.255004155000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.920882040000000, 0.255004155000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.920882040000000, 0.255004155000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.420882040000000, 0.755004155000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.420882040000000, 0.755004155000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.920882040000000, 0.755004155000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.920882040000000, 0.755004155000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.250000000000000, 0.079117960000000, 0.005004155000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.750000000000000, 0.079117960000000, 0.005004155000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.250000000000000, 0.579117960000000, 0.005004155000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.750000000000000, 0.579117960000000, 0.005004155000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.250000000000000, 0.079117960000000, 0.505004155000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.750000000000000, 0.079117960000000, 0.505004155000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 15 coordinates: [ 0.250000000000000, 0.579117960000000, 0.505004155000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.750000000000000, 0.579117960000000, 0.505004155000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 17 coordinates: [ 0.126463705000000, 0.163582640000000, 0.254508345000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.626463705000000, 0.163582640000000, 0.254508345000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.126463705000000, 0.663582640000000, 0.254508345000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.626463705000000, 0.663582640000000, 0.254508345000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.126463705000000, 0.163582640000000, 0.754508345000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 22 coordinates: [ 0.626463705000000, 0.163582640000000, 0.754508345000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 23 coordinates: [ 0.126463705000000, 0.663582640000000, 0.754508345000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 24 coordinates: [ 0.626463705000000, 0.663582640000000, 0.754508345000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 25 coordinates: [ 0.123536295000000, 0.336417360000000, 0.004508345000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.623536295000000, 0.336417360000000, 0.004508345000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.123536295000000, 0.836417360000000, 0.004508345000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.623536295000000, 0.836417360000000, 0.004508345000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.123536295000000, 0.336417360000000, 0.504508345000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.623536295000000, 0.336417360000000, 0.504508345000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.123536295000000, 0.836417360000000, 0.504508345000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 32 coordinates: [ 0.623536295000000, 0.836417360000000, 0.504508345000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 33 coordinates: [ 0.376463705000000, 0.336417360000000, 0.004508345000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.876463705000000, 0.336417360000000, 0.004508345000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 35 coordinates: [ 0.376463705000000, 0.836417360000000, 0.004508345000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 36 coordinates: [ 0.876463705000000, 0.836417360000000, 0.004508345000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 37 coordinates: [ 0.376463705000000, 0.336417360000000, 0.504508345000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 38 coordinates: [ 0.876463705000000, 0.336417360000000, 0.504508345000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 39 coordinates: [ 0.376463705000000, 0.836417360000000, 0.504508345000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 40 coordinates: [ 0.876463705000000, 0.836417360000000, 0.504508345000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 41 coordinates: [ 0.373536295000000, 0.163582640000000, 0.254508345000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 42 coordinates: [ 0.873536295000000, 0.163582640000000, 0.254508345000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 43 coordinates: [ 0.373536295000000, 0.663582640000000, 0.254508345000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 44 coordinates: [ 0.873536295000000, 0.663582640000000, 0.254508345000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 45 coordinates: [ 0.373536295000000, 0.163582640000000, 0.754508345000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 46 coordinates: [ 0.873536295000000, 0.163582640000000, 0.754508345000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 47 coordinates: [ 0.373536295000000, 0.663582640000000, 0.754508345000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 48 coordinates: [ 0.873536295000000, 0.663582640000000, 0.754508345000000 ] mass: 6.941000 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.395405005000000, 0.157028375000000, 0.053872370000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.895405005000000, 0.157028375000000, 0.053872370000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.395405005000000, 0.657028375000000, 0.053872370000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.895405005000000, 0.657028375000000, 0.053872370000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.395405005000000, 0.157028375000000, 0.553872370000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.895405005000000, 0.157028375000000, 0.553872370000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.395405005000000, 0.657028375000000, 0.553872370000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.895405005000000, 0.657028375000000, 0.553872370000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.250000000000000, 0.053673675000000, 0.301836135000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.750000000000000, 0.053673675000000, 0.301836135000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.250000000000000, 0.553673675000000, 0.301836135000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.750000000000000, 0.553673675000000, 0.301836135000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.250000000000000, 0.053673675000000, 0.801836135000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 62 coordinates: [ 0.750000000000000, 0.053673675000000, 0.801836135000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.250000000000000, 0.553673675000000, 0.801836135000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.750000000000000, 0.553673675000000, 0.801836135000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 65 coordinates: [ 0.250000000000000, 0.410069705000000, 0.090232140000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.750000000000000, 0.410069705000000, 0.090232140000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.250000000000000, 0.910069705000000, 0.090232140000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.750000000000000, 0.910069705000000, 0.090232140000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.250000000000000, 0.410069705000000, 0.590232140000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.750000000000000, 0.410069705000000, 0.590232140000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.250000000000000, 0.910069705000000, 0.590232140000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.750000000000000, 0.910069705000000, 0.590232140000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.000000000000000, 0.089930295000000, 0.340232140000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.500000000000000, 0.089930295000000, 0.340232140000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.000000000000000, 0.589930295000000, 0.340232140000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.500000000000000, 0.589930295000000, 0.340232140000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.000000000000000, 0.089930295000000, 0.840232140000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.500000000000000, 0.089930295000000, 0.840232140000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.000000000000000, 0.589930295000000, 0.840232140000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.500000000000000, 0.589930295000000, 0.840232140000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.145405005000000, 0.342971625000000, 0.303872370000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.645405005000000, 0.342971625000000, 0.303872370000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.145405005000000, 0.842971625000000, 0.303872370000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.645405005000000, 0.842971625000000, 0.303872370000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.145405005000000, 0.342971625000000, 0.803872370000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.645405005000000, 0.342971625000000, 0.803872370000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.145405005000000, 0.842971625000000, 0.803872370000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.645405005000000, 0.842971625000000, 0.803872370000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.104594995000000, 0.157028375000000, 0.053872370000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.604594995000000, 0.157028375000000, 0.053872370000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.104594995000000, 0.657028375000000, 0.053872370000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.604594995000000, 0.657028375000000, 0.053872370000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.104594995000000, 0.157028375000000, 0.553872370000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.604594995000000, 0.157028375000000, 0.553872370000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.104594995000000, 0.657028375000000, 0.553872370000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.604594995000000, 0.657028375000000, 0.553872370000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.000000000000000, 0.446326325000000, 0.051836135000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.500000000000000, 0.446326325000000, 0.051836135000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.000000000000000, 0.946326325000000, 0.051836135000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.500000000000000, 0.946326325000000, 0.051836135000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.000000000000000, 0.446326325000000, 0.551836135000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.500000000000000, 0.446326325000000, 0.551836135000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.000000000000000, 0.946326325000000, 0.551836135000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.500000000000000, 0.946326325000000, 0.551836135000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.354594995000000, 0.342971625000000, 0.303872370000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.854594995000000, 0.342971625000000, 0.303872370000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.354594995000000, 0.842971625000000, 0.303872370000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.854594995000000, 0.842971625000000, 0.303872370000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.354594995000000, 0.342971625000000, 0.803872370000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.854594995000000, 0.342971625000000, 0.803872370000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.354594995000000, 0.842971625000000, 0.803872370000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.854594995000000, 0.842971625000000, 0.803872370000000 ] mass: 15.999400 reduced_to: 105 - symbol: P # 113 coordinates: [ 0.250000000000000, 0.412725000000000, 0.250616140000000 ] mass: 30.973762 reduced_to: 113 - symbol: P # 114 coordinates: [ 0.750000000000000, 0.412725000000000, 0.250616140000000 ] mass: 30.973762 reduced_to: 113 - symbol: P # 115 coordinates: [ 0.250000000000000, 0.912725000000000, 0.250616140000000 ] mass: 30.973762 reduced_to: 113 - symbol: P # 116 coordinates: [ 0.750000000000000, 0.912725000000000, 0.250616140000000 ] mass: 30.973762 reduced_to: 113 - symbol: P # 117 coordinates: [ 0.250000000000000, 0.412725000000000, 0.750616140000000 ] mass: 30.973762 reduced_to: 113 - symbol: P # 118 coordinates: [ 0.750000000000000, 0.412725000000000, 0.750616140000000 ] mass: 30.973762 reduced_to: 113 - symbol: P # 119 coordinates: [ 0.250000000000000, 0.912725000000000, 0.750616140000000 ] mass: 30.973762 reduced_to: 113 - symbol: P # 120 coordinates: [ 0.750000000000000, 0.912725000000000, 0.750616140000000 ] mass: 30.973762 reduced_to: 113 - symbol: P # 121 coordinates: [ 0.000000000000000, 0.087275000000000, 0.000616140000000 ] mass: 30.973762 reduced_to: 121 - symbol: P # 122 coordinates: [ 0.500000000000000, 0.087275000000000, 0.000616140000000 ] mass: 30.973762 reduced_to: 121 - symbol: P # 123 coordinates: [ 0.000000000000000, 0.587275000000000, 0.000616140000000 ] mass: 30.973762 reduced_to: 121 - symbol: P # 124 coordinates: [ 0.500000000000000, 0.587275000000000, 0.000616140000000 ] mass: 30.973762 reduced_to: 121 - symbol: P # 125 coordinates: [ 0.000000000000000, 0.087275000000000, 0.500616140000000 ] mass: 30.973762 reduced_to: 121 - symbol: P # 126 coordinates: [ 0.500000000000000, 0.087275000000000, 0.500616140000000 ] mass: 30.973762 reduced_to: 121 - symbol: P # 127 coordinates: [ 0.000000000000000, 0.587275000000000, 0.500616140000000 ] mass: 30.973762 reduced_to: 121 - symbol: P # 128 coordinates: [ 0.500000000000000, 0.587275000000000, 0.500616140000000 ] mass: 30.973762 reduced_to: 121born_effective_charge:- # 1 (Li) - [ 1.157471460000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.921480810000000, -0.007458680000000 ] - [ 0.000000000000000, 0.093025940000000, 1.075773920000000 ]- # 2 (Li) - [ 1.157471460000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.921480810000000, 0.007458680000000 ] - [ 0.000000000000000, -0.093025940000000, 1.075773920000000 ]- # 3 (Li) - [ 0.953139740000000, 0.072219950000000, 0.052336410000000 ] - [ -0.041822830000000, 1.092313580000000, 0.005858050000000 ] - [ -0.070285240000000, -0.046490320000000, 1.037982000000000 ]- # 4 (Li) - [ 0.953139740000000, 0.072219950000000, -0.052336410000000 ] - 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