# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2eb1da56-7327-4af8-96d7-5dc94a733524/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 Be(HO)2 / P2_12_12_1 (19) / materials id 625837](https://mdr.nims.go.jp/datasets/61ca2262-c25f-4ca1-a0ec-17611d95b118) ## 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: "P2_12_12_1" number: 19 Hall_symbol: "P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.750884130000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.750814810000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.743815150000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.580427920000000, 0.169550590000000, 0.874999410000000 ] mass: 9.012182 - symbol: Be # 2 coordinates: [ 0.080427920000000, 0.330449410000000, 0.125000590000000 ] mass: 9.012182 - symbol: Be # 3 coordinates: [ 0.919572080000000, 0.830449410000000, 0.374999410000000 ] mass: 9.012182 - symbol: Be # 4 coordinates: [ 0.419572080000000, 0.669550590000000, 0.625000590000000 ] mass: 9.012182 - symbol: H # 5 coordinates: [ 0.505435610000000, 0.433450230000000, 0.199165930000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.005435610000000, 0.066549770000000, 0.800834070000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.994564390000000, 0.566549770000000, 0.699165930000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.494564390000000, 0.933450230000000, 0.300834070000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.683511410000000, 0.744544180000000, 0.949158990000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.183511410000000, 0.755455820000000, 0.050841010000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.816488590000000, 0.255455820000000, 0.449158990000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.316488590000000, 0.244544180000000, 0.550841010000000 ] mass: 1.007940 - symbol: O # 13 coordinates: [ 0.420727310000000, 0.275366820000000, 0.111023910000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.920727310000000, 0.224633180000000, 0.888976090000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.079272690000000, 0.724633180000000, 0.611023910000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.579272690000000, 0.775366820000000, 0.388976090000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.525412790000000, 0.829234400000000, 0.861025220000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.025412790000000, 0.670765600000000, 0.138974780000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.974587210000000, 0.170765600000000, 0.361025220000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.474587210000000, 0.329234400000000, 0.638974780000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.210487137264701, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.210490208520673, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.174100310313782 ] # c*unit_cell: lattice: - [ 4.750884130000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.750814810000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.743815150000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.580427920000000, 0.169550590000000, 0.874999410000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.080427920000000, 0.330449410000000, 0.125000590000000 ] mass: 9.012182 reduced_to: 2 - symbol: Be # 3 coordinates: [ 0.919572080000000, 0.830449410000000, 0.374999410000000 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 4 coordinates: [ 0.419572080000000, 0.669550590000000, 0.625000590000000 ] mass: 9.012182 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.505435610000000, 0.433450230000000, 0.199165930000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.005435610000000, 0.066549770000000, 0.800834070000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.994564390000000, 0.566549770000000, 0.699165930000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.494564390000000, 0.933450230000000, 0.300834070000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.683511410000000, 0.744544180000000, 0.949158990000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.183511410000000, 0.755455820000000, 0.050841010000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.816488590000000, 0.255455820000000, 0.449158990000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.316488590000000, 0.244544180000000, 0.550841010000000 ] mass: 1.007940 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.420727310000000, 0.275366820000000, 0.111023910000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.920727310000000, 0.224633180000000, 0.888976090000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.079272690000000, 0.724633180000000, 0.611023910000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.579272690000000, 0.775366820000000, 0.388976090000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.525412790000000, 0.829234400000000, 0.861025220000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.025412790000000, 0.670765600000000, 0.138974780000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.974587210000000, 0.170765600000000, 0.361025220000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.474587210000000, 0.329234400000000, 0.638974780000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 9.501768260000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.501629619999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.743815150000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.290213960000000, 0.084775295000000, 0.874999410000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.790213960000000, 0.084775295000000, 0.874999410000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 3 coordinates: [ 0.290213960000000, 0.584775295000000, 0.874999410000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 4 coordinates: [ 0.790213960000000, 0.584775295000000, 0.874999410000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 5 coordinates: [ 0.040213960000000, 0.165224705000000, 0.125000590000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 6 coordinates: [ 0.540213960000000, 0.165224705000000, 0.125000590000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 7 coordinates: [ 0.040213960000000, 0.665224705000000, 0.125000590000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 8 coordinates: [ 0.540213960000000, 0.665224705000000, 0.125000590000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 9 coordinates: [ 0.459786040000000, 0.415224705000000, 0.374999410000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 10 coordinates: [ 0.959786040000000, 0.415224705000000, 0.374999410000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 11 coordinates: [ 0.459786040000000, 0.915224705000000, 0.374999410000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 12 coordinates: [ 0.959786040000000, 0.915224705000000, 0.374999410000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 13 coordinates: [ 0.209786040000000, 0.334775295000000, 0.625000590000000 ] mass: 9.012182 reduced_to: 13 - symbol: Be # 14 coordinates: [ 0.709786040000000, 0.334775295000000, 0.625000590000000 ] mass: 9.012182 reduced_to: 13 - symbol: Be # 15 coordinates: [ 0.209786040000000, 0.834775295000000, 0.625000590000000 ] mass: 9.012182 reduced_to: 13 - symbol: Be # 16 coordinates: [ 0.709786040000000, 0.834775295000000, 0.625000590000000 ] mass: 9.012182 reduced_to: 13 - symbol: H # 17 coordinates: [ 0.252717805000000, 0.216725115000000, 0.199165930000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.752717805000000, 0.216725115000000, 0.199165930000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 19 coordinates: [ 0.252717805000000, 0.716725115000000, 0.199165930000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 20 coordinates: [ 0.752717805000000, 0.716725115000000, 0.199165930000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 21 coordinates: [ 0.002717805000000, 0.033274885000000, 0.800834070000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.502717805000000, 0.033274885000000, 0.800834070000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 23 coordinates: [ 0.002717805000000, 0.533274885000000, 0.800834070000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 24 coordinates: [ 0.502717805000000, 0.533274885000000, 0.800834070000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 25 coordinates: [ 0.497282195000000, 0.283274885000000, 0.699165930000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.997282195000000, 0.283274885000000, 0.699165930000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.497282195000000, 0.783274885000000, 0.699165930000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.997282195000000, 0.783274885000000, 0.699165930000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.247282195000000, 0.466725115000000, 0.300834070000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.747282195000000, 0.466725115000000, 0.300834070000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 31 coordinates: [ 0.247282195000000, 0.966725115000000, 0.300834070000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 32 coordinates: [ 0.747282195000000, 0.966725115000000, 0.300834070000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 33 coordinates: [ 0.341755705000000, 0.372272090000000, 0.949158990000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.841755705000000, 0.372272090000000, 0.949158990000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.341755705000000, 0.872272090000000, 0.949158990000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.841755705000000, 0.872272090000000, 0.949158990000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.091755705000000, 0.377727910000000, 0.050841010000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.591755705000000, 0.377727910000000, 0.050841010000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.091755705000000, 0.877727910000000, 0.050841010000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 40 coordinates: [ 0.591755705000000, 0.877727910000000, 0.050841010000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 41 coordinates: [ 0.408244295000000, 0.127727910000000, 0.449158990000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.908244295000000, 0.127727910000000, 0.449158990000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.408244295000000, 0.627727910000000, 0.449158990000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 44 coordinates: [ 0.908244295000000, 0.627727910000000, 0.449158990000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 45 coordinates: [ 0.158244295000000, 0.122272090000000, 0.550841010000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 46 coordinates: [ 0.658244295000000, 0.122272090000000, 0.550841010000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 47 coordinates: [ 0.158244295000000, 0.622272090000000, 0.550841010000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 48 coordinates: [ 0.658244295000000, 0.622272090000000, 0.550841010000000 ] mass: 1.007940 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.210363655000000, 0.137683410000000, 0.111023910000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.710363655000000, 0.137683410000000, 0.111023910000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.210363655000000, 0.637683410000000, 0.111023910000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.710363655000000, 0.637683410000000, 0.111023910000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.460363655000000, 0.112316590000000, 0.888976090000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.960363655000000, 0.112316590000000, 0.888976090000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.460363655000000, 0.612316590000000, 0.888976090000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.960363655000000, 0.612316590000000, 0.888976090000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.039636345000000, 0.362316590000000, 0.611023910000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.539636345000000, 0.362316590000000, 0.611023910000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.039636345000000, 0.862316590000000, 0.611023910000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.539636345000000, 0.862316590000000, 0.611023910000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.289636345000000, 0.387683410000000, 0.388976090000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.789636345000000, 0.387683410000000, 0.388976090000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.289636345000000, 0.887683410000000, 0.388976090000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.789636345000000, 0.887683410000000, 0.388976090000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.262706395000000, 0.414617200000000, 0.861025220000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.762706395000000, 0.414617200000000, 0.861025220000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.262706395000000, 0.914617200000000, 0.861025220000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.762706395000000, 0.914617200000000, 0.861025220000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.012706395000000, 0.335382800000000, 0.138974780000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.512706395000000, 0.335382800000000, 0.138974780000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.012706395000000, 0.835382800000000, 0.138974780000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.512706395000000, 0.835382800000000, 0.138974780000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.487293605000000, 0.085382800000000, 0.361025220000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.987293605000000, 0.085382800000000, 0.361025220000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.487293605000000, 0.585382800000000, 0.361025220000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.987293605000000, 0.585382800000000, 0.361025220000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.237293605000000, 0.164617200000000, 0.638974780000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.737293605000000, 0.164617200000000, 0.638974780000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.237293605000000, 0.664617200000000, 0.638974780000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.737293605000000, 0.664617200000000, 0.638974780000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Be) - [ 1.726841540000000, -0.034335170000000, 0.006899250000000 ] - [ -0.034335360000000, 1.726874780000000, 0.006876320000000 ] - [ -0.035799610000000, -0.035811840000000, 1.827207970000000 ]- # 2 (Be) - [ 1.726841540000000, 0.034335170000000, -0.006899250000000 ] - [ 0.034335360000000, 1.726874780000000, 0.006876320000000 ] - [ 0.035799610000000, -0.035811840000000, 1.827207970000000 ]- # 3 (Be) - [ 1.726841540000000, -0.034335170000000, -0.006899250000000 ] - [ -0.034335360000000, 1.726874780000000, -0.006876320000000 ] - [ 0.035799610000000, 0.035811840000000, 1.827207970000000 ]- # 4 (Be) - [ 1.726841540000000, 0.034335170000000, 0.006899250000000 ] - [ 0.034335360000000, 1.726874780000000, -0.006876320000000 ] - [ -0.035799610000000, 0.035811840000000, 1.827207970000000 ]- # 5 (H) - [ 0.429243330000000, 0.062912550000000, 0.069956300000000 ] - [ 0.089210160000000, 0.718703950000000, 0.209356990000000 ] - [ 0.081478690000000, 0.185386330000000, 0.558310800000000 ]- # 6 (H) - [ 0.429243330000000, -0.062912550000000, -0.069956300000000 ] - [ -0.089210160000000, 0.718703950000000, 0.209356990000000 ] - [ -0.081478690000000, 0.185386330000000, 0.558310800000000 ]- # 7 (H) - [ 0.429243330000000, 0.062912550000000, -0.069956300000000 ] - [ 0.089210160000000, 0.718703950000000, -0.209356990000000 ] - [ -0.081478690000000, -0.185386330000000, 0.558310800000000 ]- # 8 (H) - [ 0.429243330000000, -0.062912550000000, 0.069956300000000 ] - [ -0.089210160000000, 0.718703950000000, -0.209356990000000 ] - [ 0.081478690000000, -0.185386330000000, 0.558310800000000 ]- # 9 (H) - [ 0.718778890000000, -0.089204540000000, 0.209398900000000 ] - [ -0.062922480000000, 0.429231720000000, -0.069914980000000 ] - [ 0.185446260000000, -0.081436860000000, 0.558324540000000 ]- # 10 (H) - [ 0.718778890000000, 0.089204540000000, -0.209398900000000 ] - [ 0.062922480000000, 0.429231720000000, -0.069914980000000 ] - [ -0.185446260000000, -0.081436860000000, 0.558324540000000 ]- # 11 (H) - [ 0.718778890000000, -0.089204540000000, -0.209398900000000 ] - [ -0.062922480000000, 0.429231720000000, 0.069914980000000 ] - [ -0.185446260000000, 0.081436860000000, 0.558324540000000 ]- # 12 (H) - [ 0.718778890000000, 0.089204540000000, 0.209398900000000 ] - [ 0.062922480000000, 0.429231720000000, 0.069914980000000 ] - [ 0.185446260000000, 0.081436860000000, 0.558324540000000 ]- # 13 (O) - [ -1.509442030000000, 0.140342100000000, 0.096311220000000 ] - [ 0.085615270000000, -1.365365930000000, -0.118235850000000 ] - [ 0.093044870000000, -0.085376120000000, -1.471911170000000 ]- # 14 (O) - [ -1.509442030000000, -0.140342100000000, -0.096311220000000 ] - [ -0.085615270000000, -1.365365930000000, -0.118235850000000 ] - [ -0.093044870000000, -0.085376120000000, -1.471911170000000 ]- # 15 (O) - [ -1.509442030000000, 0.140342100000000, -0.096311220000000 ] - [ 0.085615270000000, -1.365365930000000, 0.118235850000000 ] - [ -0.093044870000000, 0.085376120000000, -1.471911170000000 ]- # 16 (O) - [ -1.509442030000000, -0.140342100000000, 0.096311220000000 ] - [ -0.085615270000000, -1.365365930000000, 0.118235850000000 ] - 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