# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6610c079-856c-40cb-bbfd-72ca8908191d/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 697136](https://mdr.nims.go.jp/datasets/ce063434-da1f-4a94-9731-7153acf658b6) ## 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: - [ 4.413609560000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.582157480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.942324290000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.952956100000000, 0.685068050000000, 0.373283110000000 ] mass: 9.012182 - symbol: Be # 2 coordinates: [ 0.547043900000000, 0.314931950000000, 0.873283110000000 ] mass: 9.012182 - symbol: Be # 3 coordinates: [ 0.452956100000000, 0.814931950000000, 0.626716890000000 ] mass: 9.012182 - symbol: Be # 4 coordinates: [ 0.047043900000000, 0.185068050000000, 0.126716890000000 ] mass: 9.012182 - symbol: H # 5 coordinates: [ 0.725537780000000, 0.095819490000000, 0.410509010000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.774462220000000, 0.904180510000000, 0.910509010000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.225537780000000, 0.404180510000000, 0.589490990000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.274462220000000, 0.595819490000000, 0.089490990000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.634660810000000, 0.399113780000000, 0.209173380000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.865339190000000, 0.600886220000000, 0.709173380000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.134660810000000, 0.100886220000000, 0.790826620000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.365339190000000, 0.899113780000000, 0.290826620000000 ] mass: 1.007940 - symbol: O # 13 coordinates: [ 0.835330980000000, 0.111499130000000, 0.938596330000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.664669020000000, 0.888500870000000, 0.438596330000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.335330980000000, 0.388500870000000, 0.061403670000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.164669020000000, 0.611499130000000, 0.561403670000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.836892380000000, 0.382450310000000, 0.276048410000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.663107620000000, 0.617549690000000, 0.776048410000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.336892380000000, 0.117549690000000, 0.723951590000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.163107620000000, 0.882450310000000, 0.223951590000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.226571921780956, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.218237807051538, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.144043976948821 ] # c*unit_cell: lattice: - [ 4.413609560000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.582157480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.942324290000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.952956100000000, 0.685068050000000, 0.373283110000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.547043900000000, 0.314931950000000, 0.873283110000000 ] mass: 9.012182 reduced_to: 2 - symbol: Be # 3 coordinates: [ 0.452956100000000, 0.814931950000000, 0.626716890000000 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 4 coordinates: [ 0.047043900000000, 0.185068050000000, 0.126716890000000 ] mass: 9.012182 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.725537780000000, 0.095819490000000, 0.410509010000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.774462220000000, 0.904180510000000, 0.910509010000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.225537780000000, 0.404180510000000, 0.589490990000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.274462220000000, 0.595819490000000, 0.089490990000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.634660810000000, 0.399113780000000, 0.209173380000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.865339190000000, 0.600886220000000, 0.709173380000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.134660810000000, 0.100886220000000, 0.790826620000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.365339190000000, 0.899113780000000, 0.290826620000000 ] mass: 1.007940 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.835330980000000, 0.111499130000000, 0.938596330000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.664669020000000, 0.888500870000000, 0.438596330000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.335330980000000, 0.388500870000000, 0.061403670000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.164669020000000, 0.611499130000000, 0.561403670000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.836892380000000, 0.382450310000000, 0.276048410000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.663107620000000, 0.617549690000000, 0.776048410000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.336892380000000, 0.117549690000000, 0.723951590000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.163107620000000, 0.882450310000000, 0.223951590000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 8.827219120000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.164314960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.942324290000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.476478050000000, 0.342534025000000, 0.373283110000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.976478050000000, 0.342534025000000, 0.373283110000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 3 coordinates: [ 0.476478050000000, 0.842534025000000, 0.373283110000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 4 coordinates: [ 0.976478050000000, 0.842534025000000, 0.373283110000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 5 coordinates: [ 0.273521950000000, 0.157465975000000, 0.873283110000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 6 coordinates: [ 0.773521950000000, 0.157465975000000, 0.873283110000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 7 coordinates: [ 0.273521950000000, 0.657465975000000, 0.873283110000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 8 coordinates: [ 0.773521950000000, 0.657465975000000, 0.873283110000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 9 coordinates: [ 0.226478050000000, 0.407465975000000, 0.626716890000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 10 coordinates: [ 0.726478050000000, 0.407465975000000, 0.626716890000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 11 coordinates: [ 0.226478050000000, 0.907465975000000, 0.626716890000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 12 coordinates: [ 0.726478050000000, 0.907465975000000, 0.626716890000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 13 coordinates: [ 0.023521950000000, 0.092534025000000, 0.126716890000000 ] mass: 9.012182 reduced_to: 13 - symbol: Be # 14 coordinates: [ 0.523521950000000, 0.092534025000000, 0.126716890000000 ] mass: 9.012182 reduced_to: 13 - symbol: Be # 15 coordinates: [ 0.023521950000000, 0.592534025000000, 0.126716890000000 ] mass: 9.012182 reduced_to: 13 - symbol: Be # 16 coordinates: [ 0.523521950000000, 0.592534025000000, 0.126716890000000 ] mass: 9.012182 reduced_to: 13 - symbol: H # 17 coordinates: [ 0.362768890000000, 0.047909745000000, 0.410509010000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.862768890000000, 0.047909745000000, 0.410509010000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 19 coordinates: [ 0.362768890000000, 0.547909745000000, 0.410509010000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 20 coordinates: [ 0.862768890000000, 0.547909745000000, 0.410509010000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 21 coordinates: [ 0.387231110000000, 0.452090255000000, 0.910509010000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.887231110000000, 0.452090255000000, 0.910509010000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 23 coordinates: [ 0.387231110000000, 0.952090255000000, 0.910509010000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 24 coordinates: [ 0.887231110000000, 0.952090255000000, 0.910509010000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 25 coordinates: [ 0.112768890000000, 0.202090255000000, 0.589490990000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.612768890000000, 0.202090255000000, 0.589490990000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.112768890000000, 0.702090255000000, 0.589490990000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.612768890000000, 0.702090255000000, 0.589490990000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.137231110000000, 0.297909745000000, 0.089490990000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.637231110000000, 0.297909745000000, 0.089490990000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 31 coordinates: [ 0.137231110000000, 0.797909745000000, 0.089490990000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 32 coordinates: [ 0.637231110000000, 0.797909745000000, 0.089490990000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 33 coordinates: [ 0.317330405000000, 0.199556890000000, 0.209173380000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.817330405000000, 0.199556890000000, 0.209173380000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.317330405000000, 0.699556890000000, 0.209173380000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.817330405000000, 0.699556890000000, 0.209173380000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.432669595000000, 0.300443110000000, 0.709173380000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.932669595000000, 0.300443110000000, 0.709173380000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.432669595000000, 0.800443110000000, 0.709173380000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 40 coordinates: [ 0.932669595000000, 0.800443110000000, 0.709173380000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 41 coordinates: [ 0.067330405000000, 0.050443110000000, 0.790826620000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.567330405000000, 0.050443110000000, 0.790826620000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.067330405000000, 0.550443110000000, 0.790826620000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 44 coordinates: [ 0.567330405000000, 0.550443110000000, 0.790826620000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 45 coordinates: [ 0.182669595000000, 0.449556890000000, 0.290826620000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 46 coordinates: [ 0.682669595000000, 0.449556890000000, 0.290826620000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 47 coordinates: [ 0.182669595000000, 0.949556890000000, 0.290826620000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 48 coordinates: [ 0.682669595000000, 0.949556890000000, 0.290826620000000 ] mass: 1.007940 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.417665490000000, 0.055749565000000, 0.938596330000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.917665490000000, 0.055749565000000, 0.938596330000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.417665490000000, 0.555749565000000, 0.938596330000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.917665490000000, 0.555749565000000, 0.938596330000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.332334510000000, 0.444250435000000, 0.438596330000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.832334510000000, 0.444250435000000, 0.438596330000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.332334510000000, 0.944250435000000, 0.438596330000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.832334510000000, 0.944250435000000, 0.438596330000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.167665490000000, 0.194250435000000, 0.061403670000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.667665490000000, 0.194250435000000, 0.061403670000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.167665490000000, 0.694250435000000, 0.061403670000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.667665490000000, 0.694250435000000, 0.061403670000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.082334510000000, 0.305749565000000, 0.561403670000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.582334510000000, 0.305749565000000, 0.561403670000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.082334510000000, 0.805749565000000, 0.561403670000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.582334510000000, 0.805749565000000, 0.561403670000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.418446190000000, 0.191225155000000, 0.276048410000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.918446190000000, 0.191225155000000, 0.276048410000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.418446190000000, 0.691225155000000, 0.276048410000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.918446190000000, 0.691225155000000, 0.276048410000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.331553810000000, 0.308774845000000, 0.776048410000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.831553810000000, 0.308774845000000, 0.776048410000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.331553810000000, 0.808774845000000, 0.776048410000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.831553810000000, 0.808774845000000, 0.776048410000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.168446190000000, 0.058774845000000, 0.723951590000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.668446190000000, 0.058774845000000, 0.723951590000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.168446190000000, 0.558774845000000, 0.723951590000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.668446190000000, 0.558774845000000, 0.723951590000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.081553810000000, 0.441225155000000, 0.223951590000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.581553810000000, 0.441225155000000, 0.223951590000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.081553810000000, 0.941225155000000, 0.223951590000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.581553810000000, 0.941225155000000, 0.223951590000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Be) - [ 1.775169510000000, 0.030432630000000, -0.051271940000000 ] - [ -0.000376430000000, 1.746193680000000, 0.080340130000000 ] - [ 0.054885660000000, 0.015377580000000, 1.692331440000000 ]- # 2 (Be) - [ 1.775169510000000, 0.030432630000000, 0.051271940000000 ] - [ -0.000376430000000, 1.746193680000000, -0.080340130000000 ] - [ -0.054885660000000, -0.015377580000000, 1.692331440000000 ]- # 3 (Be) - [ 1.775169510000000, -0.030432630000000, 0.051271940000000 ] - [ 0.000376430000000, 1.746193680000000, 0.080340130000000 ] - [ -0.054885660000000, 0.015377580000000, 1.692331440000000 ]- # 4 (Be) - [ 1.775169510000000, -0.030432630000000, -0.051271940000000 ] - [ 0.000376430000000, 1.746193680000000, -0.080340130000000 ] - [ 0.054885660000000, -0.015377580000000, 1.692331440000000 ]- # 5 (H) - [ 0.411600810000000, 0.263683030000000, -0.151799150000000 ] - [ 0.221073910000000, 1.036853090000000, -0.354797420000000 ] - [ -0.142338630000000, -0.402828590000000, 0.531884190000000 ]- # 6 (H) - [ 0.411600810000000, 0.263683030000000, 0.151799150000000 ] - [ 0.221073910000000, 1.036853090000000, 0.354797420000000 ] - [ 0.142338630000000, 0.402828590000000, 0.531884190000000 ]- # 7 (H) - [ 0.411600810000000, -0.263683030000000, 0.151799150000000 ] - [ -0.221073910000000, 1.036853090000000, -0.354797420000000 ] - [ 0.142338630000000, -0.402828590000000, 0.531884190000000 ]- # 8 (H) - [ 0.411600810000000, -0.263683030000000, -0.151799150000000 ] - [ -0.221073910000000, 1.036853090000000, 0.354797420000000 ] - [ -0.142338630000000, 0.402828590000000, 0.531884190000000 ]- # 9 (H) - [ 1.035529360000000, -0.020739660000000, 0.445225480000000 ] - [ -0.031108520000000, 0.313405850000000, 0.009532730000000 ] - [ 0.470821300000000, 0.020747420000000, 0.632218990000000 ]- # 10 (H) - [ 1.035529360000000, -0.020739660000000, -0.445225480000000 ] - [ -0.031108520000000, 0.313405850000000, -0.009532730000000 ] - [ -0.470821300000000, -0.020747420000000, 0.632218990000000 ]- # 11 (H) - [ 1.035529360000000, 0.020739660000000, -0.445225480000000 ] - [ 0.031108520000000, 0.313405850000000, 0.009532730000000 ] - [ -0.470821300000000, 0.020747420000000, 0.632218990000000 ]- # 12 (H) - [ 1.035529360000000, 0.020739660000000, 0.445225480000000 ] - [ 0.031108520000000, 0.313405850000000, -0.009532730000000 ] - [ 0.470821300000000, -0.020747420000000, 0.632218990000000 ]- # 13 (O) - [ -1.678611720000000, -0.001622540000000, -0.104057630000000 ] - [ 0.026696900000000, -1.447920440000000, -0.141876040000000 ] - [ -0.146273890000000, -0.296925440000000, -1.460815520000000 ]- # 14 (O) - [ -1.678611720000000, -0.001622540000000, 0.104057630000000 ] - [ 0.026696900000000, -1.447920440000000, 0.141876040000000 ] - [ 0.146273890000000, 0.296925440000000, -1.460815520000000 ]- # 15 (O) - [ -1.678611720000000, 0.001622540000000, 0.104057630000000 ] - [ -0.026696900000000, -1.447920440000000, -0.141876040000000 ] - [ 0.146273890000000, -0.296925440000000, -1.460815520000000 ]- # 16 (O) - [ -1.678611720000000, 0.001622540000000, -0.104057630000000 ] - [ -0.026696900000000, -1.447920440000000, 0.141876040000000 ] - 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