# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/26fd6aec-3f61-4381-b511-5b321a1e1136/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 Ba4I6O / P6_3mc (186) / materials id 29909](https://mdr.nims.go.jp/datasets/3adb9555-711b-4147-a764-23123f6947a4) ## 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: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.838339510000001, 0.000000000000000, 0.000000000000000 ] # a - [ -5.419169760000000, 9.386277350000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.409096580000000 ] # c points: - symbol: O # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.222493350000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.722493350000000 ] mass: 15.999400 - symbol: I # 3 coordinates: [ 0.278402210000000, 0.139201100000000, 0.513845630000000 ] mass: 126.904470 - symbol: I # 4 coordinates: [ 0.139201100000000, 0.278402210000000, 0.013845630000000 ] mass: 126.904470 - symbol: I # 5 coordinates: [ 0.139201100000000, 0.860798900000000, 0.013845630000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.860798900000000, 0.139201100000000, 0.513845630000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.860798900000000, 0.721597790000000, 0.513845630000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.721597790000000, 0.860798900000000, 0.013845630000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.532066390000000, 0.064132800000000, 0.826144640000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.467933610000000, 0.532066390000000, 0.326144640000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.064132800000000, 0.532066390000000, 0.326144640000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.935867200000000, 0.467933610000000, 0.826144640000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.532066390000000, 0.467933610000000, 0.826144640000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.467933610000000, 0.935867200000000, 0.326144640000000 ] mass: 126.904470 - symbol: Ba # 15 coordinates: [ 0.407632660000000, 0.203816320000000, 0.128163840000000 ] mass: 137.327000 - symbol: Ba # 16 coordinates: [ 0.203816320000000, 0.407632660000000, 0.628163840000000 ] mass: 137.327000 - symbol: Ba # 17 coordinates: [ 0.203816320000000, 0.796183680000000, 0.628163840000000 ] mass: 137.327000 - symbol: Ba # 18 coordinates: [ 0.796183680000000, 0.203816320000000, 0.128163840000000 ] mass: 137.327000 - symbol: Ba # 19 coordinates: [ 0.796183680000000, 0.592367340000000, 0.128163840000000 ] mass: 137.327000 - symbol: Ba # 20 coordinates: [ 0.592367340000000, 0.796183680000000, 0.628163840000000 ] mass: 137.327000 - symbol: Ba # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.524934340000000 ] mass: 137.327000 - symbol: Ba # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.024934340000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.092265055830494, 0.053269254872521, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.106538509646745, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.118918838722625 ] # c*unit_cell: lattice: - [ 10.838339510000001, 0.000000000000000, 0.000000000000000 ] # a - [ -5.419169760000000, 9.386277350000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.409096580000000 ] # c points: - symbol: O # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.222493350000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.722493350000000 ] mass: 15.999400 reduced_to: 2 - symbol: I # 3 coordinates: [ 0.278402210000000, 0.139201100000000, 0.513845630000000 ] mass: 126.904470 reduced_to: 3 - symbol: I # 4 coordinates: [ 0.139201100000000, 0.278402210000000, 0.013845630000000 ] mass: 126.904470 reduced_to: 4 - symbol: I # 5 coordinates: [ 0.139201100000000, 0.860798900000000, 0.013845630000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.860798900000000, 0.139201100000000, 0.513845630000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.860798900000000, 0.721597790000000, 0.513845630000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.721597790000000, 0.860798900000000, 0.013845630000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.532066390000000, 0.064132800000000, 0.826144640000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.467933610000000, 0.532066390000000, 0.326144640000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.064132800000000, 0.532066390000000, 0.326144640000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.935867200000000, 0.467933610000000, 0.826144640000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.532066390000000, 0.467933610000000, 0.826144640000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.467933610000000, 0.935867200000000, 0.326144640000000 ] mass: 126.904470 reduced_to: 14 - symbol: Ba # 15 coordinates: [ 0.407632660000000, 0.203816320000000, 0.128163840000000 ] mass: 137.327000 reduced_to: 15 - symbol: Ba # 16 coordinates: [ 0.203816320000000, 0.407632660000000, 0.628163840000000 ] mass: 137.327000 reduced_to: 16 - symbol: Ba # 17 coordinates: [ 0.203816320000000, 0.796183680000000, 0.628163840000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.796183680000000, 0.203816320000000, 0.128163840000000 ] mass: 137.327000 reduced_to: 18 - symbol: Ba # 19 coordinates: [ 0.796183680000000, 0.592367340000000, 0.128163840000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 20 coordinates: [ 0.592367340000000, 0.796183680000000, 0.628163840000000 ] mass: 137.327000 reduced_to: 20 - symbol: Ba # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.524934340000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.024934340000000 ] mass: 137.327000 reduced_to: 22supercell: lattice: - [ 10.838339510000001, 0.000000000000000, 0.000000000000000 ] # a - [ -5.419169760000000, 9.386277350000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.818193160000000 ] # c points: - symbol: O # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.111246675000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.611246675000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.361246675000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.861246675000000 ] mass: 15.999400 reduced_to: 3 - symbol: I # 5 coordinates: [ 0.278402210000000, 0.139201100000000, 0.256922815000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.278402210000000, 0.139201100000000, 0.756922815000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 7 coordinates: [ 0.139201100000000, 0.278402210000000, 0.006922815000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.139201100000000, 0.278402210000000, 0.506922815000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 9 coordinates: [ 0.139201100000000, 0.860798900000000, 0.006922815000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.139201100000000, 0.860798900000000, 0.506922815000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 11 coordinates: [ 0.860798900000000, 0.139201100000000, 0.256922815000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.860798900000000, 0.139201100000000, 0.756922815000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 13 coordinates: [ 0.860798900000000, 0.721597790000000, 0.256922815000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.860798900000000, 0.721597790000000, 0.756922815000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 15 coordinates: [ 0.721597790000000, 0.860798900000000, 0.006922815000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.721597790000000, 0.860798900000000, 0.506922815000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 17 coordinates: [ 0.532066390000000, 0.064132800000000, 0.413072320000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.532066390000000, 0.064132800000000, 0.913072320000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 19 coordinates: [ 0.467933610000000, 0.532066390000000, 0.163072320000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.467933610000000, 0.532066390000000, 0.663072320000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 21 coordinates: [ 0.064132800000000, 0.532066390000000, 0.163072320000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.064132800000000, 0.532066390000000, 0.663072320000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 23 coordinates: [ 0.935867200000000, 0.467933610000000, 0.413072320000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.935867200000000, 0.467933610000000, 0.913072320000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 25 coordinates: [ 0.532066390000000, 0.467933610000000, 0.413072320000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.532066390000000, 0.467933610000000, 0.913072320000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 27 coordinates: [ 0.467933610000000, 0.935867200000000, 0.163072320000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.467933610000000, 0.935867200000000, 0.663072320000000 ] mass: 126.904470 reduced_to: 27 - symbol: Ba # 29 coordinates: [ 0.407632660000000, 0.203816320000000, 0.064081920000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 30 coordinates: [ 0.407632660000000, 0.203816320000000, 0.564081920000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 31 coordinates: [ 0.203816320000000, 0.407632660000000, 0.314081920000000 ] mass: 137.327000 reduced_to: 31 - symbol: Ba # 32 coordinates: [ 0.203816320000000, 0.407632660000000, 0.814081920000000 ] mass: 137.327000 reduced_to: 31 - symbol: Ba # 33 coordinates: [ 0.203816320000000, 0.796183680000000, 0.314081920000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 34 coordinates: [ 0.203816320000000, 0.796183680000000, 0.814081920000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 35 coordinates: [ 0.796183680000000, 0.203816320000000, 0.064081920000000 ] mass: 137.327000 reduced_to: 35 - symbol: Ba # 36 coordinates: [ 0.796183680000000, 0.203816320000000, 0.564081920000000 ] mass: 137.327000 reduced_to: 35 - symbol: Ba # 37 coordinates: [ 0.796183680000000, 0.592367340000000, 0.064081920000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 38 coordinates: [ 0.796183680000000, 0.592367340000000, 0.564081920000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 39 coordinates: [ 0.592367340000000, 0.796183680000000, 0.314081920000000 ] mass: 137.327000 reduced_to: 39 - symbol: Ba # 40 coordinates: [ 0.592367340000000, 0.796183680000000, 0.814081920000000 ] mass: 137.327000 reduced_to: 39 - symbol: Ba # 41 coordinates: [ 0.666666670000000, 0.333333330000000, 0.262467170000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.762467170000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 43 coordinates: [ 0.333333330000000, 0.666666670000000, 0.012467170000000 ] mass: 137.327000 reduced_to: 43 - symbol: Ba # 44 coordinates: [ 0.333333330000000, 0.666666670000000, 0.512467170000000 ] mass: 137.327000 reduced_to: 43born_effective_charge:- # 1 (O) - [ -2.736271490000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.736271490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.800058910000000 ]- # 2 (O) - [ -2.736271490000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.736271490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.800058910000000 ]- # 3 (I) - [ -1.191841200000000, 0.245738740000000, 0.156624540000000 ] - [ 0.245738740000000, -1.475595850000000, 0.090427220000000 ] - [ 0.139841160000000, 0.080737330000000, -1.201340050000000 ]- # 4 (I) - [ -1.617473179033979, -0.000000002089182, 0.000000000362827 ] - [ -0.000000002568856, -1.049963870966021, 0.180854440461570 ] - [ 0.000000001118031, 0.161474662085472, -1.201340050000000 ]- # 5 (I) - [ -1.191841195966021, -0.245738737644770, 0.156624539637173 ] - [ -0.245738737697192, -1.475595854033979, -0.090427220461570 ] - [ 0.139841158881969, -0.080737332085472, -1.201340050000000 ]- # 6 (I) - [ -1.191841195966021, -0.245738737644770, -0.156624539637173 ] - [ -0.245738737697192, -1.475595854033979, 0.090427220461570 ] - [ -0.139841158881969, 0.080737332085472, -1.201340050000000 ]- # 7 (I) - [ -1.617473179033979, -0.000000002089182, -0.000000000362827 ] - [ -0.000000002568856, -1.049963870966021, -0.180854440461570 ] - [ -0.000000001118031, -0.161474662085472, -1.201340050000000 ]- # 8 (I) - [ -1.191841200000000, 0.245738740000000, -0.156624540000000 ] - [ 0.245738740000000, -1.475595850000000, -0.090427220000000 ] - [ -0.139841160000000, -0.080737330000000, -1.201340050000000 ]- # 9 (I) - [ -1.062272950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.414768770000000, -0.121808200000000 ] - [ 0.000000000000000, -0.165263450000000, -1.574185330000000 ]- # 10 (I) - [ -1.326644815000000, 0.152635167556602, 0.105488995583630 ] - [ 0.152635167291225, -1.150396905000000, -0.060904099943807 ] - [ 0.143122346024692, -0.082631725076240, -1.574185330000000 ]- # 11 (I) - [ -1.326644815000000, -0.152635167274944, -0.105488995583630 ] - [ -0.152635167572883, -1.150396905000000, -0.060904100056193 ] - [ -0.143122346024692, -0.082631724923760, -1.574185330000000 ]- # 12 (I) - [ -1.326644815000000, -0.152635167274944, 0.105488995583630 ] - [ -0.152635167572883, -1.150396905000000, 0.060904100056193 ] - [ 0.143122346024692, 0.082631724923760, -1.574185330000000 ]- # 13 (I) - [ -1.326644815000000, 0.152635167556602, -0.105488995583630 ] - [ 0.152635167291225, -1.150396905000000, 0.060904099943807 ] - [ -0.143122346024692, 0.082631725076240, -1.574185330000000 ]- # 14 (I) - [ -1.062272950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.414768770000000, 0.121808200000000 ] - [ -0.000000000000000, 0.165263450000000, -1.574185330000000 ]- # 15 (Ba) - [ 2.656223610000000, -0.018608160000000, 0.208771890000000 ] - [ -0.018608160000000, 2.677710460000000, 0.120534500000000 ] - [ 0.179522860000000, 0.103647570000000, 2.655414890000000 ]- # 16 (Ba) - [ 2.688453886777685, 0.000000001008186, 0.000000006069423 ] - [ 0.000000001044508, 2.645480183222315, 0.241069010290127 ] - [ 0.000000001251869, 0.207295142359561, 2.655414890000000 ]- # 17 (Ba) - [ 2.656223608222315, 0.018608158971668, 0.208771883930577 ] - [ 0.018608158975638, 2.677710461777685, -0.120534510290127 ] - [ 0.179522858748131, -0.103647572359561, 2.655414890000000 ]- # 18 (Ba) - [ 2.656223608222315, 0.018608158971668, -0.208771883930577 ] - [ 0.018608158975638, 2.677710461777685, 0.120534510290127 ] - [ -0.179522858748131, 0.103647572359561, 2.655414890000000 ]- # 19 (Ba) - [ 2.688453886777685, 0.000000001008186, -0.000000006069423 ] - [ 0.000000001044508, 2.645480183222315, -0.241069010290127 ] - 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