# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bb9da9f5-35ac-443e-aab4-ac373369943e/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 Na4Ti5O12 / P-3 (147) / materials id 555678](https://mdr.nims.go.jp/datasets/18f8c121-e38b-4b83-9d12-f2ce0c99f073) ## 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: "P-3" number: 147 Hall_symbol: "-P 3"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.319489820000000, 0.000000050000000, 0.000000000000000 ] # a - [ -2.659744950000000, 4.606813290000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.538540169999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.896976500000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.103023500000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.312110790000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.687889210000000 ] mass: 22.989769 - symbol: Ti # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.472852290000000 ] mass: 47.867000 - symbol: Ti # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 - symbol: Ti # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.782525940000000 ] mass: 47.867000 - symbol: Ti # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.527147710000000 ] mass: 47.867000 - symbol: Ti # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.217474060000000 ] mass: 47.867000 - symbol: O # 10 coordinates: [ 0.432652130000000, 0.016138810000000, 0.377380510000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.583486690000000, 0.567347870000000, 0.377380510000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.983861190000000, 0.416513310000000, 0.377380510000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.767483580000000, 0.099287250000000, 0.121300150000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.900712750000000, 0.668196330000000, 0.121300150000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.016138810000000, 0.583486690000000, 0.622619490000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.668196330000000, 0.767483580000000, 0.878699850000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.099287250000000, 0.331803670000000, 0.878699850000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.567347870000000, 0.983861190000000, 0.622619490000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.331803670000000, 0.232516420000000, 0.121300150000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.416513310000000, 0.432652130000000, 0.622619490000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.232516420000000, 0.900712750000000, 0.878699850000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.187987951553831, 0.108534896756397, 0.000000000000000 ] # a* - [ -0.000000002040325, 0.217069790248273, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.104837845433113 ] # c*unit_cell: lattice: - [ 5.319489820000000, 0.000000050000000, 0.000000000000000 ] # a - [ -2.659744950000000, 4.606813290000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.538540169999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.896976500000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.103023500000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.312110790000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.687889210000000 ] mass: 22.989769 reduced_to: 4 - symbol: Ti # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.472852290000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 6 - symbol: Ti # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.782525940000000 ] mass: 47.867000 reduced_to: 7 - symbol: Ti # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.527147710000000 ] mass: 47.867000 reduced_to: 8 - symbol: Ti # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.217474060000000 ] mass: 47.867000 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.432652130000000, 0.016138810000000, 0.377380510000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.583486690000000, 0.567347870000000, 0.377380510000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.983861190000000, 0.416513310000000, 0.377380510000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.767483580000000, 0.099287250000000, 0.121300150000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.900712750000000, 0.668196330000000, 0.121300150000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.016138810000000, 0.583486690000000, 0.622619490000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.668196330000000, 0.767483580000000, 0.878699850000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.099287250000000, 0.331803670000000, 0.878699850000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.567347870000000, 0.983861190000000, 0.622619490000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.331803670000000, 0.232516420000000, 0.121300150000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.416513310000000, 0.432652130000000, 0.622619490000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.232516420000000, 0.900712750000000, 0.878699850000000 ] mass: 15.999400 reduced_to: 21supercell: lattice: - [ 10.638979640000001, 0.000000100000000, 0.000000000000000 ] # a - [ -5.319489900000000, 9.213626580000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.538540169999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.333333335000000, 0.166666665000000, 0.896976500000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.833333335000000, 0.166666665000000, 0.896976500000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.333333335000000, 0.666666665000000, 0.896976500000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.833333335000000, 0.666666665000000, 0.896976500000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.103023500000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.103023500000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.103023500000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.103023500000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.312110790000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.312110790000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.312110790000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.312110790000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.687889210000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.687889210000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.687889210000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.687889210000000 ] mass: 22.989769 reduced_to: 13 - symbol: Ti # 17 coordinates: [ 0.166666665000000, 0.333333335000000, 0.472852290000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 18 coordinates: [ 0.666666665000000, 0.333333335000000, 0.472852290000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 19 coordinates: [ 0.166666665000000, 0.833333335000000, 0.472852290000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 20 coordinates: [ 0.666666665000000, 0.833333335000000, 0.472852290000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 25 coordinates: [ 0.166666665000000, 0.333333335000000, 0.782525940000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 26 coordinates: [ 0.666666665000000, 0.333333335000000, 0.782525940000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 27 coordinates: [ 0.166666665000000, 0.833333335000000, 0.782525940000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 28 coordinates: [ 0.666666665000000, 0.833333335000000, 0.782525940000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 29 coordinates: [ 0.333333335000000, 0.166666665000000, 0.527147710000000 ] mass: 47.867000 reduced_to: 29 - symbol: Ti # 30 coordinates: [ 0.833333335000000, 0.166666665000000, 0.527147710000000 ] mass: 47.867000 reduced_to: 29 - symbol: Ti # 31 coordinates: [ 0.333333335000000, 0.666666665000000, 0.527147710000000 ] mass: 47.867000 reduced_to: 29 - symbol: Ti # 32 coordinates: [ 0.833333335000000, 0.666666665000000, 0.527147710000000 ] mass: 47.867000 reduced_to: 29 - symbol: Ti # 33 coordinates: [ 0.333333335000000, 0.166666665000000, 0.217474060000000 ] mass: 47.867000 reduced_to: 33 - symbol: Ti # 34 coordinates: [ 0.833333335000000, 0.166666665000000, 0.217474060000000 ] mass: 47.867000 reduced_to: 33 - symbol: Ti # 35 coordinates: [ 0.333333335000000, 0.666666665000000, 0.217474060000000 ] mass: 47.867000 reduced_to: 33 - symbol: Ti # 36 coordinates: [ 0.833333335000000, 0.666666665000000, 0.217474060000000 ] mass: 47.867000 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.216326065000000, 0.008069405000000, 0.377380510000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.716326065000000, 0.008069405000000, 0.377380510000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.216326065000000, 0.508069405000000, 0.377380510000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.716326065000000, 0.508069405000000, 0.377380510000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.291743345000000, 0.283673935000000, 0.377380510000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.791743345000000, 0.283673935000000, 0.377380510000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.291743345000000, 0.783673935000000, 0.377380510000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.791743345000000, 0.783673935000000, 0.377380510000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.491930595000000, 0.208256655000000, 0.377380510000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.991930595000000, 0.208256655000000, 0.377380510000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.491930595000000, 0.708256655000000, 0.377380510000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.991930595000000, 0.708256655000000, 0.377380510000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.383741790000000, 0.049643625000000, 0.121300150000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.883741790000000, 0.049643625000000, 0.121300150000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.383741790000000, 0.549643625000000, 0.121300150000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.883741790000000, 0.549643625000000, 0.121300150000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.450356375000000, 0.334098165000000, 0.121300150000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.950356375000000, 0.334098165000000, 0.121300150000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.450356375000000, 0.834098165000000, 0.121300150000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.950356375000000, 0.834098165000000, 0.121300150000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.008069405000000, 0.291743345000000, 0.622619490000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.508069405000000, 0.291743345000000, 0.622619490000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.008069405000000, 0.791743345000000, 0.622619490000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.508069405000000, 0.791743345000000, 0.622619490000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.334098165000000, 0.383741790000000, 0.878699850000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.834098165000000, 0.383741790000000, 0.878699850000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.334098165000000, 0.883741790000000, 0.878699850000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.834098165000000, 0.883741790000000, 0.878699850000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.049643625000000, 0.165901835000000, 0.878699850000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.549643625000000, 0.165901835000000, 0.878699850000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.049643625000000, 0.665901835000000, 0.878699850000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.549643625000000, 0.665901835000000, 0.878699850000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.283673935000000, 0.491930595000000, 0.622619490000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.783673935000000, 0.491930595000000, 0.622619490000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.283673935000000, 0.991930595000000, 0.622619490000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.783673935000000, 0.991930595000000, 0.622619490000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.165901835000000, 0.116258210000000, 0.121300150000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.665901835000000, 0.116258210000000, 0.121300150000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.165901835000000, 0.616258210000000, 0.121300150000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.665901835000000, 0.616258210000000, 0.121300150000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.208256655000000, 0.216326065000000, 0.622619490000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.708256655000000, 0.216326065000000, 0.622619490000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.208256655000000, 0.716326065000000, 0.622619490000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.708256655000000, 0.716326065000000, 0.622619490000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.116258210000000, 0.450356375000000, 0.878699850000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.616258210000000, 0.450356375000000, 0.878699850000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.116258210000000, 0.950356375000000, 0.878699850000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.616258210000000, 0.950356375000000, 0.878699850000000 ] mass: 15.999400 reduced_to: 81born_effective_charge:- # 1 (Na) - [ 1.053075160000000, -0.028677000000000, 0.000000000000000 ] - [ 0.028677000000000, 1.053075150000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.138868210000000 ]- # 2 (Na) - [ 1.053075160000000, -0.028677000000000, 0.000000000000000 ] - [ 0.028677000000000, 1.053075150000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.138868210000000 ]- # 3 (Na) - [ 1.096026370000000, 0.057995350000000, 0.000000000000000 ] - [ -0.057995350000000, 1.096026370000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.058699640000000 ]- # 4 (Na) - [ 1.096026370000000, 0.057995350000000, 0.000000000000000 ] - [ -0.057995350000000, 1.096026370000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.058699640000000 ]- # 5 (Ti) - [ 5.380039460000000, 0.252524420000000, 0.000000000000000 ] - [ -0.252524420000000, 5.380039460000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.528775880000000 ]- # 6 (Ti) - [ 7.871080120000000, 1.348797920000000, 0.000000000000000 ] - [ -1.348797910000000, 7.871080130000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.956956470000000 ]- # 7 (Ti) - [ 6.088764480000000, -0.984370210000000, 0.000000000000000 ] - [ 0.984370210000000, 6.088764480000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.856344130000000 ]- # 8 (Ti) - [ 5.380039460000000, 0.252524420000000, 0.000000000000000 ] - [ -0.252524420000000, 5.380039460000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.528775880000000 ]- # 9 (Ti) - [ 6.088764480000000, -0.984370210000000, 0.000000000000000 ] - [ 0.984370210000000, 6.088764480000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.856344130000000 ]- # 10 (O) - [ -1.177348720000000, 0.118289580000000, -0.158348990000000 ] - [ 0.092462910000000, -4.177413310000000, 0.893716120000000 ] - [ -0.158325910000000, 0.710015180000000, -2.484364860000000 ]- # 11 (O) - [ -3.518655667621953, 1.259291283700010, 0.853155357872181 ] - [ 1.233464619182011, -1.836106362378047, -0.309723812423247 ] - [ 0.694054138623804, -0.217893329549842, -2.484364860000000 ]- # 12 (O) - [ -3.336138657350286, -1.338840861666330, -0.694806367872181 ] - [ -1.364667531287887, -2.018623372649714, -0.583992307576753 ] - [ -0.535728228623804, -0.492121850450158, -2.484364860000000 ]- # 13 (O) - [ -3.955519850000000, 1.559023780000000, 1.953625760000000 ] - 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