# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7084cac1-f5c7-4617-96c5-9b7e361fa535/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 TiSnO3 / R-3 (148) / materials id 754246](https://mdr.nims.go.jp/datasets/c8db1bfb-4dc8-4efe-a784-a21dd8dc27b8) ## 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: - [ 2.539939923333336, 1.466434969999999, 6.816186986666659 ] # a - [ -2.539939896666664, 1.466435009999999, 6.816186986666659 ] # b - [ -0.000000026666664, -2.932869980000001, 6.816186986666659 ] # c points: - symbol: Ti # 1 coordinates: [ 0.670554040000000, 0.670554040000002, 0.670554040000000 ] mass: 47.867000 - symbol: Ti # 2 coordinates: [ 0.329445960000000, 0.329445960000001, 0.329445960000000 ] mass: 47.867000 - symbol: Sn # 3 coordinates: [ 0.892695810000000, 0.892695820000002, 0.892695810000000 ] mass: 118.710000 - symbol: Sn # 4 coordinates: [ 0.107304190000000, 0.107304180000001, 0.107304190000000 ] mass: 118.710000 - symbol: O # 5 coordinates: [ 0.946234910000000, 0.591591950000002, 0.305124830000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.591591960000000, 0.305124820000002, 0.946234910000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.694875170000000, 0.053765100000001, 0.408408040000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.305124830000000, 0.946234900000002, 0.591591960000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.408408040000000, 0.694875180000001, 0.053765090000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.053765090000000, 0.408408050000001, 0.694875170000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.196855051690214, 0.113654314837327, 0.048903196755807 ] # a* - [ -0.196855049900339, 0.113654318417075, 0.048903196755807 ] # b* - [ -0.000000001789874, -0.227308633254402, 0.048903196755807 ] # c*unit_cell: lattice: - [ 5.079879820000000, -0.000000040000000, 0.000000000000000 ] # a - [ -2.539939870000000, 4.399304990000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.448560959999998 ] # c points: - symbol: Ti # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.670554040000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.329445960000000 ] mass: 47.867000 reduced_to: 2 - symbol: Ti # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.003887380000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.662779290000000 ] mass: 47.867000 reduced_to: 2 - symbol: Ti # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.337220710000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.996112620000000 ] mass: 47.867000 reduced_to: 2 - symbol: Sn # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.559362480000000 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.440637520000000 ] mass: 118.710000 reduced_to: 8 - symbol: Sn # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.892695810000000 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.773970850000000 ] mass: 118.710000 reduced_to: 8 - symbol: Sn # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.226029150000000 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.107304190000000 ] mass: 118.710000 reduced_to: 8 - symbol: O # 13 coordinates: [ 0.331917680000000, 0.309192400000000, 0.614317230000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.977274730000000, 0.668082320000000, 0.614317230000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.309192400000000, 0.977274730000000, 0.385682770000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.690807600000000, 0.022725270000000, 0.614317230000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.022725270000000, 0.331917680000000, 0.385682770000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.668082320000000, 0.690807600000000, 0.385682770000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.998584340000000, 0.642525730000000, 0.947650560000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 20 coordinates: [ 0.643941390000000, 0.001415660000000, 0.947650560000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 21 coordinates: [ 0.975859070000000, 0.310608060000000, 0.719016110000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 22 coordinates: [ 0.357474270000000, 0.356058610000000, 0.947650560000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 23 coordinates: [ 0.689391940000000, 0.665251010000000, 0.719016110000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.334748990000000, 0.024140930000000, 0.719016110000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 25 coordinates: [ 0.665251010000000, 0.975859070000000, 0.280983890000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 26 coordinates: [ 0.310608060000000, 0.334748990000000, 0.280983890000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 27 coordinates: [ 0.642525730000000, 0.643941390000000, 0.052349440000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 28 coordinates: [ 0.024140930000000, 0.689391940000000, 0.280983890000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 29 coordinates: [ 0.356058610000000, 0.998584340000000, 0.052349440000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 30 coordinates: [ 0.001415660000000, 0.357474270000000, 0.052349440000000 ] mass: 15.999400 reduced_to: 18supercell: lattice: - [ 10.159759640000001, -0.000000080000000, 0.000000000000000 ] # a - [ -5.079879740000000, 8.798609980000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.448560959999998 ] # c points: - symbol: Ti # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.670554040000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.670554040000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.670554040000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.670554040000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.329445960000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.329445960000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.329445960000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.329445960000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.003887380000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.003887380000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.003887380000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.003887380000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.662779290000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.662779290000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.662779290000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.662779290000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 17 coordinates: [ 0.166666665000000, 0.333333335000000, 0.337220710000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 18 coordinates: [ 0.666666665000000, 0.333333335000000, 0.337220710000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 19 coordinates: [ 0.166666665000000, 0.833333335000000, 0.337220710000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 20 coordinates: [ 0.666666665000000, 0.833333335000000, 0.337220710000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 21 coordinates: [ 0.166666665000000, 0.333333335000000, 0.996112620000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 22 coordinates: [ 0.666666665000000, 0.333333335000000, 0.996112620000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 23 coordinates: [ 0.166666665000000, 0.833333335000000, 0.996112620000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 24 coordinates: [ 0.666666665000000, 0.833333335000000, 0.996112620000000 ] mass: 47.867000 reduced_to: 5 - symbol: Sn # 25 coordinates: [ 0.166666665000000, 0.333333335000000, 0.559362480000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 26 coordinates: [ 0.666666665000000, 0.333333335000000, 0.559362480000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 27 coordinates: [ 0.166666665000000, 0.833333335000000, 0.559362480000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 28 coordinates: [ 0.666666665000000, 0.833333335000000, 0.559362480000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 29 coordinates: [ 0.333333335000000, 0.166666665000000, 0.440637520000000 ] mass: 118.710000 reduced_to: 29 - symbol: Sn # 30 coordinates: [ 0.833333335000000, 0.166666665000000, 0.440637520000000 ] mass: 118.710000 reduced_to: 29 - symbol: Sn # 31 coordinates: [ 0.333333335000000, 0.666666665000000, 0.440637520000000 ] mass: 118.710000 reduced_to: 29 - symbol: Sn # 32 coordinates: [ 0.833333335000000, 0.666666665000000, 0.440637520000000 ] mass: 118.710000 reduced_to: 29 - symbol: Sn # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.892695810000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.892695810000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.892695810000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.892695810000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 37 coordinates: [ 0.166666665000000, 0.333333335000000, 0.773970850000000 ] mass: 118.710000 reduced_to: 29 - symbol: Sn # 38 coordinates: [ 0.666666665000000, 0.333333335000000, 0.773970850000000 ] mass: 118.710000 reduced_to: 29 - symbol: Sn # 39 coordinates: [ 0.166666665000000, 0.833333335000000, 0.773970850000000 ] mass: 118.710000 reduced_to: 29 - symbol: Sn # 40 coordinates: [ 0.666666665000000, 0.833333335000000, 0.773970850000000 ] mass: 118.710000 reduced_to: 29 - symbol: Sn # 41 coordinates: [ 0.333333335000000, 0.166666665000000, 0.226029150000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 42 coordinates: [ 0.833333335000000, 0.166666665000000, 0.226029150000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 43 coordinates: [ 0.333333335000000, 0.666666665000000, 0.226029150000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 44 coordinates: [ 0.833333335000000, 0.666666665000000, 0.226029150000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.107304190000000 ] mass: 118.710000 reduced_to: 29 - symbol: Sn # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.107304190000000 ] mass: 118.710000 reduced_to: 29 - symbol: Sn # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.107304190000000 ] mass: 118.710000 reduced_to: 29 - symbol: Sn # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.107304190000000 ] mass: 118.710000 reduced_to: 29 - symbol: O # 49 coordinates: [ 0.165958840000000, 0.154596200000000, 0.614317230000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.665958840000000, 0.154596200000000, 0.614317230000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.165958840000000, 0.654596200000000, 0.614317230000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.665958840000000, 0.654596200000000, 0.614317230000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.488637365000000, 0.334041160000000, 0.614317230000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.988637365000000, 0.334041160000000, 0.614317230000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.488637365000000, 0.834041160000000, 0.614317230000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.988637365000000, 0.834041160000000, 0.614317230000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.154596200000000, 0.488637365000000, 0.385682770000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.654596200000000, 0.488637365000000, 0.385682770000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.154596200000000, 0.988637365000000, 0.385682770000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.654596200000000, 0.988637365000000, 0.385682770000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.345403800000000, 0.011362635000000, 0.614317230000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.845403800000000, 0.011362635000000, 0.614317230000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.345403800000000, 0.511362635000000, 0.614317230000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.845403800000000, 0.511362635000000, 0.614317230000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.011362635000000, 0.165958840000000, 0.385682770000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.511362635000000, 0.165958840000000, 0.385682770000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.011362635000000, 0.665958840000000, 0.385682770000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.511362635000000, 0.665958840000000, 0.385682770000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.334041160000000, 0.345403800000000, 0.385682770000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.834041160000000, 0.345403800000000, 0.385682770000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.334041160000000, 0.845403800000000, 0.385682770000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.834041160000000, 0.845403800000000, 0.385682770000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.499292170000000, 0.321262865000000, 0.947650560000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 74 coordinates: [ 0.999292170000000, 0.321262865000000, 0.947650560000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 75 coordinates: [ 0.499292170000000, 0.821262865000000, 0.947650560000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 76 coordinates: [ 0.999292170000000, 0.821262865000000, 0.947650560000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 77 coordinates: [ 0.321970695000000, 0.000707830000000, 0.947650560000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 78 coordinates: [ 0.821970695000000, 0.000707830000000, 0.947650560000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 79 coordinates: [ 0.321970695000000, 0.500707830000000, 0.947650560000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 80 coordinates: [ 0.821970695000000, 0.500707830000000, 0.947650560000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 81 coordinates: [ 0.487929535000000, 0.155304030000000, 0.719016110000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 82 coordinates: [ 0.987929535000000, 0.155304030000000, 0.719016110000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 83 coordinates: [ 0.487929535000000, 0.655304030000000, 0.719016110000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 84 coordinates: [ 0.987929535000000, 0.655304030000000, 0.719016110000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 85 coordinates: [ 0.178737135000000, 0.178029305000000, 0.947650560000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 86 coordinates: [ 0.678737135000000, 0.178029305000000, 0.947650560000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 87 coordinates: [ 0.178737135000000, 0.678029305000000, 0.947650560000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 88 coordinates: [ 0.678737135000000, 0.678029305000000, 0.947650560000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 89 coordinates: [ 0.344695970000000, 0.332625505000000, 0.719016110000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 90 coordinates: [ 0.844695970000000, 0.332625505000000, 0.719016110000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 91 coordinates: [ 0.344695970000000, 0.832625505000000, 0.719016110000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 92 coordinates: [ 0.844695970000000, 0.832625505000000, 0.719016110000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 93 coordinates: [ 0.167374495000000, 0.012070465000000, 0.719016110000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 94 coordinates: [ 0.667374495000000, 0.012070465000000, 0.719016110000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 95 coordinates: [ 0.167374495000000, 0.512070465000000, 0.719016110000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 96 coordinates: [ 0.667374495000000, 0.512070465000000, 0.719016110000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 97 coordinates: [ 0.332625505000000, 0.487929535000000, 0.280983890000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 98 coordinates: [ 0.832625505000000, 0.487929535000000, 0.280983890000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 99 coordinates: [ 0.332625505000000, 0.987929535000000, 0.280983890000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 100 coordinates: [ 0.832625505000000, 0.987929535000000, 0.280983890000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 101 coordinates: [ 0.155304030000000, 0.167374495000000, 0.280983890000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 102 coordinates: [ 0.655304030000000, 0.167374495000000, 0.280983890000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 103 coordinates: [ 0.155304030000000, 0.667374495000000, 0.280983890000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 104 coordinates: [ 0.655304030000000, 0.667374495000000, 0.280983890000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 105 coordinates: [ 0.321262865000000, 0.321970695000000, 0.052349440000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 106 coordinates: [ 0.821262865000000, 0.321970695000000, 0.052349440000000 ] mass: 15.999400 reduced_to: 57 - 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symbol: O # 116 coordinates: [ 0.678029305000000, 0.999292170000000, 0.052349440000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 117 coordinates: [ 0.000707830000000, 0.178737135000000, 0.052349440000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 118 coordinates: [ 0.500707830000000, 0.178737135000000, 0.052349440000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 119 coordinates: [ 0.000707830000000, 0.678737135000000, 0.052349440000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 120 coordinates: [ 0.500707830000000, 0.678737135000000, 0.052349440000000 ] mass: 15.999400 reduced_to: 69born_effective_charge:- # 1 (Ti) - [ 6.765320450000001, 0.311781020000000, -0.000000000000000 ] - [ -0.311781020000000, 6.765320450000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.370618480000000 ]- # 2 (Ti) - [ 6.765320450000002, 0.311781020000000, -0.000000000000001 ] - [ -0.311781020000000, 6.765320450000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.370618480000000 ]- # 3 (Sn) - 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