# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bd9e5b73-f705-4894-9b02-73044407c79c/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 LiAgF2 / Pna2_1 (33) / materials id 752882](https://mdr.nims.go.jp/datasets/6f0e2a3a-ac7e-4c5d-9fe3-68bd955dbb1d) ## 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: "Pna2_1" number: 33 Hall_symbol: "P 2c -2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.174060900000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.134203940000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.557663350000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.084790630000000, 0.628278800000000, 0.997645820000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.415209370000000, 0.128278800000000, 0.497645820000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.584790630000000, 0.871721200000000, 0.997645820000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.915209370000000, 0.371721200000000, 0.497645820000000 ] mass: 6.941000 - symbol: Ag # 5 coordinates: [ 0.058320360000000, 0.160852310000000, 0.011781690000000 ] mass: 107.868200 - symbol: Ag # 6 coordinates: [ 0.441679640000000, 0.660852310000000, 0.511781690000000 ] mass: 107.868200 - symbol: Ag # 7 coordinates: [ 0.558320360000000, 0.339147690000000, 0.011781690000000 ] mass: 107.868200 - symbol: Ag # 8 coordinates: [ 0.941679640000000, 0.839147690000000, 0.511781690000000 ] mass: 107.868200 - symbol: F # 9 coordinates: [ 0.032370430000000, 0.569806730000000, 0.314979090000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.064686050000000, 0.142951220000000, 0.428083380000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.435313950000000, 0.642951220000000, 0.928083380000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.467629570000000, 0.069806730000000, 0.814979090000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.532370430000000, 0.930193270000000, 0.314979090000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.564686050000000, 0.357048780000000, 0.428083380000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.935313950000000, 0.857048780000000, 0.928083380000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.967629570000000, 0.430193270000000, 0.814979090000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.193271787736399, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.140169808490224, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.179931733360568 ] # c*unit_cell: lattice: - [ 5.174060900000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.134203940000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.557663350000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.084790630000000, 0.628278800000000, 0.997645820000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.415209370000000, 0.128278800000000, 0.497645820000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.584790630000000, 0.871721200000000, 0.997645820000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.915209370000000, 0.371721200000000, 0.497645820000000 ] mass: 6.941000 reduced_to: 4 - symbol: Ag # 5 coordinates: [ 0.058320360000000, 0.160852310000000, 0.011781690000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 6 coordinates: [ 0.441679640000000, 0.660852310000000, 0.511781690000000 ] mass: 107.868200 reduced_to: 6 - symbol: Ag # 7 coordinates: [ 0.558320360000000, 0.339147690000000, 0.011781690000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 8 coordinates: [ 0.941679640000000, 0.839147690000000, 0.511781690000000 ] mass: 107.868200 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.032370430000000, 0.569806730000000, 0.314979090000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.064686050000000, 0.142951220000000, 0.428083380000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.435313950000000, 0.642951220000000, 0.928083380000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.467629570000000, 0.069806730000000, 0.814979090000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.532370430000000, 0.930193270000000, 0.314979090000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.564686050000000, 0.357048780000000, 0.428083380000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.935313950000000, 0.857048780000000, 0.928083380000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.967629570000000, 0.430193270000000, 0.814979090000000 ] mass: 18.998403 reduced_to: 16supercell: lattice: - [ 10.348121799999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.268407880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.115326700000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.042395315000000, 0.314139400000000, 0.498822910000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.542395315000000, 0.314139400000000, 0.498822910000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.042395315000000, 0.814139400000000, 0.498822910000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.542395315000000, 0.814139400000000, 0.498822910000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.042395315000000, 0.314139400000000, 0.998822910000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.542395315000000, 0.314139400000000, 0.998822910000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.042395315000000, 0.814139400000000, 0.998822910000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.542395315000000, 0.814139400000000, 0.998822910000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.207604685000000, 0.064139400000000, 0.248822910000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.707604685000000, 0.064139400000000, 0.248822910000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.207604685000000, 0.564139400000000, 0.248822910000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.707604685000000, 0.564139400000000, 0.248822910000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.207604685000000, 0.064139400000000, 0.748822910000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.707604685000000, 0.064139400000000, 0.748822910000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 15 coordinates: [ 0.207604685000000, 0.564139400000000, 0.748822910000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.707604685000000, 0.564139400000000, 0.748822910000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 17 coordinates: [ 0.292395315000000, 0.435860600000000, 0.498822910000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.792395315000000, 0.435860600000000, 0.498822910000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.292395315000000, 0.935860600000000, 0.498822910000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.792395315000000, 0.935860600000000, 0.498822910000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.292395315000000, 0.435860600000000, 0.998822910000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 22 coordinates: [ 0.792395315000000, 0.435860600000000, 0.998822910000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 23 coordinates: [ 0.292395315000000, 0.935860600000000, 0.998822910000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 24 coordinates: [ 0.792395315000000, 0.935860600000000, 0.998822910000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 25 coordinates: [ 0.457604685000000, 0.185860600000000, 0.248822910000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.957604685000000, 0.185860600000000, 0.248822910000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.457604685000000, 0.685860600000000, 0.248822910000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.957604685000000, 0.685860600000000, 0.248822910000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.457604685000000, 0.185860600000000, 0.748822910000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.957604685000000, 0.185860600000000, 0.748822910000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.457604685000000, 0.685860600000000, 0.748822910000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 32 coordinates: [ 0.957604685000000, 0.685860600000000, 0.748822910000000 ] mass: 6.941000 reduced_to: 25 - symbol: Ag # 33 coordinates: [ 0.029160180000000, 0.080426155000000, 0.005890845000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 34 coordinates: [ 0.529160180000000, 0.080426155000000, 0.005890845000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 35 coordinates: [ 0.029160180000000, 0.580426155000000, 0.005890845000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 36 coordinates: [ 0.529160180000000, 0.580426155000000, 0.005890845000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 37 coordinates: [ 0.029160180000000, 0.080426155000000, 0.505890845000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 38 coordinates: [ 0.529160180000000, 0.080426155000000, 0.505890845000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 39 coordinates: [ 0.029160180000000, 0.580426155000000, 0.505890845000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 40 coordinates: [ 0.529160180000000, 0.580426155000000, 0.505890845000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 41 coordinates: [ 0.220839820000000, 0.330426155000000, 0.255890845000000 ] mass: 107.868200 reduced_to: 41 - symbol: Ag # 42 coordinates: [ 0.720839820000000, 0.330426155000000, 0.255890845000000 ] mass: 107.868200 reduced_to: 41 - symbol: Ag # 43 coordinates: [ 0.220839820000000, 0.830426155000000, 0.255890845000000 ] mass: 107.868200 reduced_to: 41 - symbol: Ag # 44 coordinates: [ 0.720839820000000, 0.830426155000000, 0.255890845000000 ] mass: 107.868200 reduced_to: 41 - symbol: Ag # 45 coordinates: [ 0.220839820000000, 0.330426155000000, 0.755890845000000 ] mass: 107.868200 reduced_to: 41 - symbol: Ag # 46 coordinates: [ 0.720839820000000, 0.330426155000000, 0.755890845000000 ] mass: 107.868200 reduced_to: 41 - symbol: Ag # 47 coordinates: [ 0.220839820000000, 0.830426155000000, 0.755890845000000 ] mass: 107.868200 reduced_to: 41 - symbol: Ag # 48 coordinates: [ 0.720839820000000, 0.830426155000000, 0.755890845000000 ] mass: 107.868200 reduced_to: 41 - symbol: Ag # 49 coordinates: [ 0.279160180000000, 0.169573845000000, 0.005890845000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 50 coordinates: [ 0.779160180000000, 0.169573845000000, 0.005890845000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 51 coordinates: [ 0.279160180000000, 0.669573845000000, 0.005890845000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 52 coordinates: [ 0.779160180000000, 0.669573845000000, 0.005890845000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 53 coordinates: [ 0.279160180000000, 0.169573845000000, 0.505890845000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 54 coordinates: [ 0.779160180000000, 0.169573845000000, 0.505890845000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 55 coordinates: [ 0.279160180000000, 0.669573845000000, 0.505890845000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 56 coordinates: [ 0.779160180000000, 0.669573845000000, 0.505890845000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 57 coordinates: [ 0.470839820000000, 0.419573845000000, 0.255890845000000 ] mass: 107.868200 reduced_to: 57 - symbol: Ag # 58 coordinates: [ 0.970839820000000, 0.419573845000000, 0.255890845000000 ] mass: 107.868200 reduced_to: 57 - symbol: Ag # 59 coordinates: [ 0.470839820000000, 0.919573845000000, 0.255890845000000 ] mass: 107.868200 reduced_to: 57 - symbol: Ag # 60 coordinates: [ 0.970839820000000, 0.919573845000000, 0.255890845000000 ] mass: 107.868200 reduced_to: 57 - symbol: Ag # 61 coordinates: [ 0.470839820000000, 0.419573845000000, 0.755890845000000 ] mass: 107.868200 reduced_to: 57 - symbol: Ag # 62 coordinates: [ 0.970839820000000, 0.419573845000000, 0.755890845000000 ] mass: 107.868200 reduced_to: 57 - symbol: Ag # 63 coordinates: [ 0.470839820000000, 0.919573845000000, 0.755890845000000 ] mass: 107.868200 reduced_to: 57 - symbol: Ag # 64 coordinates: [ 0.970839820000000, 0.919573845000000, 0.755890845000000 ] mass: 107.868200 reduced_to: 57 - symbol: F # 65 coordinates: [ 0.016185215000000, 0.284903365000000, 0.157489545000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.516185215000000, 0.284903365000000, 0.157489545000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 67 coordinates: [ 0.016185215000000, 0.784903365000000, 0.157489545000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 68 coordinates: [ 0.516185215000000, 0.784903365000000, 0.157489545000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 69 coordinates: [ 0.016185215000000, 0.284903365000000, 0.657489545000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 70 coordinates: [ 0.516185215000000, 0.284903365000000, 0.657489545000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 71 coordinates: [ 0.016185215000000, 0.784903365000000, 0.657489545000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 72 coordinates: [ 0.516185215000000, 0.784903365000000, 0.657489545000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 73 coordinates: [ 0.032343025000000, 0.071475610000000, 0.214041690000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 74 coordinates: [ 0.532343025000000, 0.071475610000000, 0.214041690000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 75 coordinates: [ 0.032343025000000, 0.571475610000000, 0.214041690000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 76 coordinates: [ 0.532343025000000, 0.571475610000000, 0.214041690000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 77 coordinates: [ 0.032343025000000, 0.071475610000000, 0.714041690000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 78 coordinates: [ 0.532343025000000, 0.071475610000000, 0.714041690000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 79 coordinates: [ 0.032343025000000, 0.571475610000000, 0.714041690000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 80 coordinates: [ 0.532343025000000, 0.571475610000000, 0.714041690000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 81 coordinates: [ 0.217656975000000, 0.321475610000000, 0.464041690000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 82 coordinates: [ 0.717656975000000, 0.321475610000000, 0.464041690000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 83 coordinates: [ 0.217656975000000, 0.821475610000000, 0.464041690000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 84 coordinates: [ 0.717656975000000, 0.821475610000000, 0.464041690000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 85 coordinates: [ 0.217656975000000, 0.321475610000000, 0.964041690000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 86 coordinates: [ 0.717656975000000, 0.321475610000000, 0.964041690000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 87 coordinates: [ 0.217656975000000, 0.821475610000000, 0.964041690000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 88 coordinates: [ 0.717656975000000, 0.821475610000000, 0.964041690000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 89 coordinates: [ 0.233814785000000, 0.034903365000000, 0.407489545000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 90 coordinates: [ 0.733814785000000, 0.034903365000000, 0.407489545000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 91 coordinates: [ 0.233814785000000, 0.534903365000000, 0.407489545000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 92 coordinates: [ 0.733814785000000, 0.534903365000000, 0.407489545000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 93 coordinates: [ 0.233814785000000, 0.034903365000000, 0.907489545000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 94 coordinates: [ 0.733814785000000, 0.034903365000000, 0.907489545000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 95 coordinates: [ 0.233814785000000, 0.534903365000000, 0.907489545000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 96 coordinates: [ 0.733814785000000, 0.534903365000000, 0.907489545000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 97 coordinates: [ 0.266185215000000, 0.465096635000000, 0.157489545000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 98 coordinates: [ 0.766185215000000, 0.465096635000000, 0.157489545000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 99 coordinates: [ 0.266185215000000, 0.965096635000000, 0.157489545000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 100 coordinates: [ 0.766185215000000, 0.965096635000000, 0.157489545000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 101 coordinates: [ 0.266185215000000, 0.465096635000000, 0.657489545000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 102 coordinates: [ 0.766185215000000, 0.465096635000000, 0.657489545000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 103 coordinates: [ 0.266185215000000, 0.965096635000000, 0.657489545000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 104 coordinates: [ 0.766185215000000, 0.965096635000000, 0.657489545000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 105 coordinates: [ 0.282343025000000, 0.178524390000000, 0.214041690000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 106 coordinates: [ 0.782343025000000, 0.178524390000000, 0.214041690000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 107 coordinates: [ 0.282343025000000, 0.678524390000000, 0.214041690000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 108 coordinates: [ 0.782343025000000, 0.678524390000000, 0.214041690000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 109 coordinates: [ 0.282343025000000, 0.178524390000000, 0.714041690000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 110 coordinates: [ 0.782343025000000, 0.178524390000000, 0.714041690000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 111 coordinates: [ 0.282343025000000, 0.678524390000000, 0.714041690000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 112 coordinates: [ 0.782343025000000, 0.678524390000000, 0.714041690000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 113 coordinates: [ 0.467656975000000, 0.428524390000000, 0.464041690000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 114 coordinates: [ 0.967656975000000, 0.428524390000000, 0.464041690000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 115 coordinates: [ 0.467656975000000, 0.928524390000000, 0.464041690000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 116 coordinates: [ 0.967656975000000, 0.928524390000000, 0.464041690000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 117 coordinates: [ 0.467656975000000, 0.428524390000000, 0.964041690000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 118 coordinates: [ 0.967656975000000, 0.428524390000000, 0.964041690000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 119 coordinates: [ 0.467656975000000, 0.928524390000000, 0.964041690000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 120 coordinates: [ 0.967656975000000, 0.928524390000000, 0.964041690000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 121 coordinates: [ 0.483814785000000, 0.215096635000000, 0.407489545000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 122 coordinates: [ 0.983814785000000, 0.215096635000000, 0.407489545000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 123 coordinates: [ 0.483814785000000, 0.715096635000000, 0.407489545000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 124 coordinates: [ 0.983814785000000, 0.715096635000000, 0.407489545000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 125 coordinates: [ 0.483814785000000, 0.215096635000000, 0.907489545000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 126 coordinates: [ 0.983814785000000, 0.215096635000000, 0.907489545000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 127 coordinates: [ 0.483814785000000, 0.715096635000000, 0.907489545000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 128 coordinates: [ 0.983814785000000, 0.715096635000000, 0.907489545000000 ] mass: 18.998403 reduced_to: 121born_effective_charge:- # 1 (Li) - [ 1.006493170000000, 0.000245880000000, 0.000683100000000 ] - [ -0.052778980000000, 1.071429910000000, 0.064229570000000 ] - [ -0.048408600000000, -0.081451540000000, 1.058890510000000 ]- # 2 (Li) - [ 1.006493170000000, -0.000245880000000, -0.000683100000000 ] - [ 0.052778980000000, 1.071429910000000, 0.064229570000000 ] - [ 0.048408600000000, -0.081451540000000, 1.058890510000000 ]- # 3 (Li) - [ 1.006493170000000, -0.000245880000000, 0.000683100000000 ] - [ 0.052778980000000, 1.071429910000000, -0.064229570000000 ] - [ -0.048408600000000, 0.081451540000000, 1.058890510000000 ]- # 4 (Li) - [ 1.006493170000000, 0.000245880000000, -0.000683100000000 ] - 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