# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/22b24740-2302-4df2-b354-de689a9131e0/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 TePbO3 / P4_1 (76) / materials id 555021](https://mdr.nims.go.jp/datasets/8024394c-9b33-43d6-80da-4954b1119e0a) ## 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: "P4_1" number: 76 Hall_symbol: "P 4w"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.305636890000000, 0.000000010000000, 0.000000000000000 ] # a - [ -0.000000010000000, 5.305636890000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.813232420000000 ] # c points: - symbol: Te # 1 coordinates: [ 0.253389500000000, 0.256491420000000, 0.486824300000000 ] mass: 127.600000 - symbol: Te # 2 coordinates: [ 0.256491420000000, 0.746610500000000, 0.236824300000000 ] mass: 127.600000 - symbol: Te # 3 coordinates: [ 0.746610500000000, 0.743508580000000, 0.986824300000000 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.743508580000000, 0.253389500000000, 0.736824300000000 ] mass: 127.600000 - symbol: Pb # 5 coordinates: [ 0.749888650000000, 0.247667040000000, 0.253103330000000 ] mass: 207.200000 - symbol: Pb # 6 coordinates: [ 0.247667040000000, 0.250111350000000, 0.003103330000000 ] mass: 207.200000 - symbol: Pb # 7 coordinates: [ 0.250111350000000, 0.752332960000000, 0.753103330000000 ] mass: 207.200000 - symbol: Pb # 8 coordinates: [ 0.752332960000000, 0.749888650000000, 0.503103330000000 ] mass: 207.200000 - symbol: O # 9 coordinates: [ 0.399617230000000, 0.021897630000000, 0.589478030000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.528453070000000, 0.113674580000000, 0.848501780000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.471546930000000, 0.886325420000000, 0.348501780000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.113364350000000, 0.064345350000000, 0.197292560000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.064345350000000, 0.886635650000000, 0.947292560000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.021897630000000, 0.600382770000000, 0.339478030000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.113674580000000, 0.471546930000000, 0.598501780000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.886325420000000, 0.528453070000000, 0.098501780000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.978102370000000, 0.399617230000000, 0.839478030000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.600382770000000, 0.978102370000000, 0.089478030000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.886635650000000, 0.935654650000000, 0.697292560000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.935654650000000, 0.113364350000000, 0.447292560000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.188478786003013, 0.000000000355243, 0.000000000000000 ] # a* - [ -0.000000000355243, 0.188478786003013, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.084650835981774 ] # c*unit_cell: lattice: - [ 5.305636890000000, 0.000000010000000, 0.000000000000000 ] # a - [ -0.000000010000000, 5.305636890000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.813232420000000 ] # c points: - symbol: Te # 1 coordinates: [ 0.253389500000000, 0.256491420000000, 0.486824300000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 2 coordinates: [ 0.256491420000000, 0.746610500000000, 0.236824300000000 ] mass: 127.600000 reduced_to: 2 - symbol: Te # 3 coordinates: [ 0.746610500000000, 0.743508580000000, 0.986824300000000 ] mass: 127.600000 reduced_to: 3 - symbol: Te # 4 coordinates: [ 0.743508580000000, 0.253389500000000, 0.736824300000000 ] mass: 127.600000 reduced_to: 4 - symbol: Pb # 5 coordinates: [ 0.749888650000000, 0.247667040000000, 0.253103330000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.247667040000000, 0.250111350000000, 0.003103330000000 ] mass: 207.200000 reduced_to: 6 - symbol: Pb # 7 coordinates: [ 0.250111350000000, 0.752332960000000, 0.753103330000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 8 coordinates: [ 0.752332960000000, 0.749888650000000, 0.503103330000000 ] mass: 207.200000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.399617230000000, 0.021897630000000, 0.589478030000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.528453070000000, 0.113674580000000, 0.848501780000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.471546930000000, 0.886325420000000, 0.348501780000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.113364350000000, 0.064345350000000, 0.197292560000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.064345350000000, 0.886635650000000, 0.947292560000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.021897630000000, 0.600382770000000, 0.339478030000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.113674580000000, 0.471546930000000, 0.598501780000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.886325420000000, 0.528453070000000, 0.098501780000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.978102370000000, 0.399617230000000, 0.839478030000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.600382770000000, 0.978102370000000, 0.089478030000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.886635650000000, 0.935654650000000, 0.697292560000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.935654650000000, 0.113364350000000, 0.447292560000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 10.611273779999999, 0.000000020000000, 0.000000000000000 ] # a - [ -0.000000020000000, 10.611273779999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.813232420000000 ] # c points: - symbol: Te # 1 coordinates: [ 0.126694750000000, 0.128245710000000, 0.486824300000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 2 coordinates: [ 0.626694750000000, 0.128245710000000, 0.486824300000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 3 coordinates: [ 0.126694750000000, 0.628245710000000, 0.486824300000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 4 coordinates: [ 0.626694750000000, 0.628245710000000, 0.486824300000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 5 coordinates: [ 0.128245710000000, 0.373305250000000, 0.236824300000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.628245710000000, 0.373305250000000, 0.236824300000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 7 coordinates: [ 0.128245710000000, 0.873305250000000, 0.236824300000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 8 coordinates: [ 0.628245710000000, 0.873305250000000, 0.236824300000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 9 coordinates: [ 0.373305250000000, 0.371754290000000, 0.986824300000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.873305250000000, 0.371754290000000, 0.986824300000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 11 coordinates: [ 0.373305250000000, 0.871754290000000, 0.986824300000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 12 coordinates: [ 0.873305250000000, 0.871754290000000, 0.986824300000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 13 coordinates: [ 0.371754290000000, 0.126694750000000, 0.736824300000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.871754290000000, 0.126694750000000, 0.736824300000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 15 coordinates: [ 0.371754290000000, 0.626694750000000, 0.736824300000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 16 coordinates: [ 0.871754290000000, 0.626694750000000, 0.736824300000000 ] mass: 127.600000 reduced_to: 13 - symbol: Pb # 17 coordinates: [ 0.374944325000000, 0.123833520000000, 0.253103330000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.874944325000000, 0.123833520000000, 0.253103330000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 19 coordinates: [ 0.374944325000000, 0.623833520000000, 0.253103330000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 20 coordinates: [ 0.874944325000000, 0.623833520000000, 0.253103330000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 21 coordinates: [ 0.123833520000000, 0.125055675000000, 0.003103330000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.623833520000000, 0.125055675000000, 0.003103330000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 23 coordinates: [ 0.123833520000000, 0.625055675000000, 0.003103330000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 24 coordinates: [ 0.623833520000000, 0.625055675000000, 0.003103330000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 25 coordinates: [ 0.125055675000000, 0.376166480000000, 0.753103330000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.625055675000000, 0.376166480000000, 0.753103330000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 27 coordinates: [ 0.125055675000000, 0.876166480000000, 0.753103330000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 28 coordinates: [ 0.625055675000000, 0.876166480000000, 0.753103330000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 29 coordinates: [ 0.376166480000000, 0.374944325000000, 0.503103330000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 30 coordinates: [ 0.876166480000000, 0.374944325000000, 0.503103330000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 31 coordinates: [ 0.376166480000000, 0.874944325000000, 0.503103330000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 32 coordinates: [ 0.876166480000000, 0.874944325000000, 0.503103330000000 ] mass: 207.200000 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.199808615000000, 0.010948815000000, 0.589478030000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.699808615000000, 0.010948815000000, 0.589478030000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.199808615000000, 0.510948815000000, 0.589478030000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.699808615000000, 0.510948815000000, 0.589478030000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.264226535000000, 0.056837290000000, 0.848501780000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.764226535000000, 0.056837290000000, 0.848501780000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.264226535000000, 0.556837290000000, 0.848501780000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.764226535000000, 0.556837290000000, 0.848501780000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.235773465000000, 0.443162710000000, 0.348501780000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.735773465000000, 0.443162710000000, 0.348501780000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.235773465000000, 0.943162710000000, 0.348501780000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.735773465000000, 0.943162710000000, 0.348501780000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.056682175000000, 0.032172675000000, 0.197292560000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.556682175000000, 0.032172675000000, 0.197292560000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.056682175000000, 0.532172675000000, 0.197292560000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.556682175000000, 0.532172675000000, 0.197292560000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.032172675000000, 0.443317825000000, 0.947292560000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.532172675000000, 0.443317825000000, 0.947292560000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.032172675000000, 0.943317825000000, 0.947292560000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.532172675000000, 0.943317825000000, 0.947292560000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.010948815000000, 0.300191385000000, 0.339478030000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.510948815000000, 0.300191385000000, 0.339478030000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.010948815000000, 0.800191385000000, 0.339478030000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.510948815000000, 0.800191385000000, 0.339478030000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.056837290000000, 0.235773465000000, 0.598501780000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.556837290000000, 0.235773465000000, 0.598501780000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.056837290000000, 0.735773465000000, 0.598501780000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.556837290000000, 0.735773465000000, 0.598501780000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.443162710000000, 0.264226535000000, 0.098501780000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.943162710000000, 0.264226535000000, 0.098501780000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.443162710000000, 0.764226535000000, 0.098501780000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.943162710000000, 0.764226535000000, 0.098501780000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.489051185000000, 0.199808615000000, 0.839478030000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.989051185000000, 0.199808615000000, 0.839478030000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.489051185000000, 0.699808615000000, 0.839478030000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.989051185000000, 0.699808615000000, 0.839478030000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.300191385000000, 0.489051185000000, 0.089478030000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.800191385000000, 0.489051185000000, 0.089478030000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.300191385000000, 0.989051185000000, 0.089478030000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.800191385000000, 0.989051185000000, 0.089478030000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.443317825000000, 0.467827325000000, 0.697292560000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.943317825000000, 0.467827325000000, 0.697292560000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.443317825000000, 0.967827325000000, 0.697292560000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.943317825000000, 0.967827325000000, 0.697292560000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.467827325000000, 0.056682175000000, 0.447292560000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.967827325000000, 0.056682175000000, 0.447292560000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.467827325000000, 0.556682175000000, 0.447292560000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.967827325000000, 0.556682175000000, 0.447292560000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Te) - [ 3.600669290000000, -1.040448470000000, 0.516189090000000 ] - [ -0.941483310000000, 4.035670600000000, 0.521415030000000 ] - [ 0.600743840000000, 0.389290510000000, 3.658467110000000 ]- # 2 (Te) - [ 4.035670600000000, 0.941483310000000, 0.521415030000000 ] - [ 1.040448470000000, 3.600669290000000, -0.516189090000000 ] - [ 0.389290510000000, -0.600743840000000, 3.658467110000000 ]- # 3 (Te) - [ 3.600669290000000, -1.040448470000000, -0.516189090000000 ] - [ -0.941483310000000, 4.035670600000000, -0.521415030000000 ] - [ -0.600743840000000, -0.389290510000000, 3.658467110000000 ]- # 4 (Te) - [ 4.035670600000000, 0.941483310000000, -0.521415030000000 ] - [ 1.040448470000000, 3.600669290000000, 0.516189090000000 ] - [ -0.389290510000000, 0.600743840000000, 3.658467110000000 ]- # 5 (Pb) - [ 3.237646260000000, 0.578693570000000, 0.004041900000000 ] - [ 0.532102020000000, 3.595876850000000, 0.151216220000000 ] - [ 0.230358100000000, -0.201170410000000, 3.611439370000000 ]- # 6 (Pb) - [ 3.595876850000000, -0.532102020000000, 0.151216220000000 ] - [ -0.578693570000000, 3.237646260000000, -0.004041900000000 ] - [ -0.201170410000000, -0.230358100000000, 3.611439370000000 ]- # 7 (Pb) - [ 3.237646260000000, 0.578693570000000, -0.004041900000000 ] - [ 0.532102020000000, 3.595876850000000, -0.151216220000000 ] - [ -0.230358100000000, 0.201170410000000, 3.611439370000000 ]- # 8 (Pb) - [ 3.595876850000000, -0.532102020000000, -0.151216220000000 ] - [ -0.578693570000000, 3.237646260000000, 0.004041900000000 ] - [ 0.201170410000000, 0.230358100000000, 3.611439370000000 ]- # 9 (O) - [ -2.261210010000000, 0.955133840000000, -0.690588170000000 ] - [ 0.633293620000000, -2.397560250000000, 0.947490980000000 ] - [ -0.326899420000000, 0.647003810000000, -2.558653770000000 ]- # 10 (O) - [ -2.443897330000000, -0.757912130000000, 1.301353060000000 ] - [ -0.460840000000000, -2.143327260000000, 0.404833800000000 ] - [ 0.704171000000000, 0.498417100000000, -2.736638210000000 ]- # 11 (O) - [ -2.443897330000000, -0.757912130000000, -1.301353060000000 ] - [ -0.460840000000000, -2.143327260000000, -0.404833800000000 ] - [ -0.704171000000000, -0.498417100000000, -2.736638210000000 ]- # 12 (O) - [ -2.420555770000000, 1.224703930000000, 0.217204450000000 ] - [ 1.197098410000000, -2.803312380000000, 0.189998250000000 ] - [ -0.083889310000000, 0.986531000000000, -1.974614490000000 ]- # 13 (O) - [ -2.803312380000000, -1.197098410000000, 0.189998250000000 ] - [ -1.224703930000000, -2.420555770000000, -0.217204450000000 ] - [ 0.986531000000000, 0.083889310000000, -1.974614490000000 ]- # 14 (O) - [ -2.397560250000000, -0.633293620000000, 0.947490980000000 ] - [ -0.955133840000000, -2.261210010000000, 0.690588170000000 ] - [ 0.647003810000000, 0.326899420000000, -2.558653770000000 ]- # 15 (O) - [ -2.143327260000000, 0.460840000000000, 0.404833800000000 ] - [ 0.757912130000000, -2.443897330000000, -1.301353060000000 ] - [ 0.498417100000000, -0.704171000000000, -2.736638210000000 ]- # 16 (O) - [ -2.143327260000000, 0.460840000000000, -0.404833800000000 ] - 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