# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3f3ebc89-127b-4556-90ba-3922fb464713/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 SiP2O7 / P6_3/m (176) / materials id 554758](https://mdr.nims.go.jp/datasets/8b7ab706-73c1-44eb-ae23-4c7c0f78fc65) ## 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_3/m" number: 176 Hall_symbol: "-P 6c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.739133980000000, 0.000000070000000, 0.000000000000000 ] # a - [ -2.369567040000000, 4.104210380000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.051661820000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: P # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.880169750000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.119830250000000 ] mass: 30.973762 - symbol: P # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.380169750000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.619830250000000 ] mass: 30.973762 - symbol: O # 7 coordinates: [ 0.734723150000000, 0.670803360000000, 0.086101090000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.329196640000000, 0.063919780000000, 0.086101090000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.265276850000000, 0.329196640000000, 0.586101090000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.670803360000000, 0.936080220000000, 0.913898910000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.063919780000000, 0.734723150000000, 0.586101090000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.329196640000000, 0.063919780000000, 0.413898910000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.063919780000000, 0.734723150000000, 0.913898910000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.936080220000000, 0.265276850000000, 0.086101090000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.670803360000000, 0.936080220000000, 0.586101090000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.734723150000000, 0.670803360000000, 0.413898910000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.936080220000000, 0.265276850000000, 0.413898910000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.265276850000000, 0.329196640000000, 0.913898910000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.211009014662247, 0.121826115133634, 0.000000000000000 ] # a* - [ -0.000000003598897, 0.243652225125987, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.082976108601096 ] # c*unit_cell: lattice: - [ 4.739133980000000, 0.000000070000000, 0.000000000000000 ] # a - [ -2.369567040000000, 4.104210380000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.051661820000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.880169750000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.119830250000000 ] mass: 30.973762 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.380169750000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.619830250000000 ] mass: 30.973762 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.734723150000000, 0.670803360000000, 0.086101090000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.329196640000000, 0.063919780000000, 0.086101090000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.265276850000000, 0.329196640000000, 0.586101090000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.670803360000000, 0.936080220000000, 0.913898910000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.063919780000000, 0.734723150000000, 0.586101090000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.329196640000000, 0.063919780000000, 0.413898910000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.063919780000000, 0.734723150000000, 0.913898910000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.936080220000000, 0.265276850000000, 0.086101090000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.670803360000000, 0.936080220000000, 0.586101090000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.734723150000000, 0.670803360000000, 0.413898910000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.936080220000000, 0.265276850000000, 0.413898910000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.265276850000000, 0.329196640000000, 0.913898910000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 9.478267960000000, 0.000000140000000, 0.000000000000000 ] # a - [ -4.739134080000000, 8.208420759999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.051661820000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: P # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.880169750000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.880169750000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.880169750000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.880169750000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.119830250000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.119830250000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.119830250000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.119830250000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.380169750000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.833333335000000, 0.166666665000000, 0.380169750000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 19 coordinates: [ 0.333333335000000, 0.666666665000000, 0.380169750000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 20 coordinates: [ 0.833333335000000, 0.666666665000000, 0.380169750000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 21 coordinates: [ 0.166666665000000, 0.333333335000000, 0.619830250000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.666666665000000, 0.333333335000000, 0.619830250000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 23 coordinates: [ 0.166666665000000, 0.833333335000000, 0.619830250000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 24 coordinates: [ 0.666666665000000, 0.833333335000000, 0.619830250000000 ] mass: 30.973762 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.367361575000000, 0.335401680000000, 0.086101090000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.867361575000000, 0.335401680000000, 0.086101090000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.367361575000000, 0.835401680000000, 0.086101090000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.867361575000000, 0.835401680000000, 0.086101090000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.164598320000000, 0.031959890000000, 0.086101090000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.664598320000000, 0.031959890000000, 0.086101090000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.164598320000000, 0.531959890000000, 0.086101090000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.664598320000000, 0.531959890000000, 0.086101090000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.132638425000000, 0.164598320000000, 0.586101090000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.632638425000000, 0.164598320000000, 0.586101090000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.132638425000000, 0.664598320000000, 0.586101090000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.632638425000000, 0.664598320000000, 0.586101090000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.335401680000000, 0.468040110000000, 0.913898910000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.835401680000000, 0.468040110000000, 0.913898910000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.335401680000000, 0.968040110000000, 0.913898910000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.835401680000000, 0.968040110000000, 0.913898910000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.166666665000000, 0.333333335000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.666666665000000, 0.333333335000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.166666665000000, 0.833333335000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.666666665000000, 0.833333335000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.031959890000000, 0.367361575000000, 0.586101090000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.531959890000000, 0.367361575000000, 0.586101090000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.031959890000000, 0.867361575000000, 0.586101090000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.531959890000000, 0.867361575000000, 0.586101090000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.164598320000000, 0.031959890000000, 0.413898910000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.664598320000000, 0.031959890000000, 0.413898910000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.164598320000000, 0.531959890000000, 0.413898910000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.664598320000000, 0.531959890000000, 0.413898910000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.031959890000000, 0.367361575000000, 0.913898910000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.531959890000000, 0.367361575000000, 0.913898910000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.031959890000000, 0.867361575000000, 0.913898910000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.531959890000000, 0.867361575000000, 0.913898910000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.468040110000000, 0.132638425000000, 0.086101090000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.968040110000000, 0.132638425000000, 0.086101090000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.468040110000000, 0.632638425000000, 0.086101090000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.968040110000000, 0.632638425000000, 0.086101090000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.335401680000000, 0.468040110000000, 0.586101090000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.835401680000000, 0.468040110000000, 0.586101090000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.335401680000000, 0.968040110000000, 0.586101090000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.835401680000000, 0.968040110000000, 0.586101090000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.367361575000000, 0.335401680000000, 0.413898910000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.867361575000000, 0.335401680000000, 0.413898910000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.367361575000000, 0.835401680000000, 0.413898910000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.867361575000000, 0.835401680000000, 0.413898910000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.468040110000000, 0.132638425000000, 0.413898910000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.968040110000000, 0.132638425000000, 0.413898910000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.468040110000000, 0.632638425000000, 0.413898910000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.968040110000000, 0.632638425000000, 0.413898910000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.132638425000000, 0.164598320000000, 0.913898910000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.632638425000000, 0.164598320000000, 0.913898910000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.132638425000000, 0.664598320000000, 0.913898910000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.632638425000000, 0.664598320000000, 0.913898910000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.333333335000000, 0.166666665000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.833333335000000, 0.166666665000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.333333335000000, 0.666666665000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.833333335000000, 0.666666665000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Si) - [ 4.533824760000000, -0.667909790000000, 0.000000000000000 ] - [ 0.667909780000000, 4.533824750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.649260220000000 ]- # 2 (Si) - [ 4.533824745067117, -0.667909787443916, 0.000000000000000 ] - [ 0.667909782556084, 4.533824764932883, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.649260220000000 ]- # 3 (P) - [ 3.529441000000000, 0.357033250000000, 0.000000000000000 ] - [ -0.357033250000000, 3.529441000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.503333620000000 ]- # 4 (P) - [ 3.529441000000000, 0.357033250000000, 0.000000000000000 ] - [ -0.357033250000000, 3.529441000000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.503333620000000 ]- # 5 (P) - [ 3.529441001658588, 0.357033250328104, 0.000000000000000 ] - [ -0.357033249671897, 3.529440998341412, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.503333620000000 ]- # 6 (P) - [ 3.529441001658588, 0.357033250328104, 0.000000000000000 ] - [ -0.357033249671897, 3.529440998341412, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.503333620000000 ]- # 7 (O) - [ -1.178223920000000, 0.104678110000000, 0.009665760000000 ] - [ 0.119455650000000, -2.417763480000000, 0.612928460000000 ] - [ -0.053108230000000, 0.721634910000000, -1.388217320000000 ]- # 8 (O) - [ -2.010825825031462, -0.600158585518127, -0.535644496616203 ] - [ -0.585381042451239, -1.585161574968538, -0.298093434911986 ] - [ -0.598400049987655, -0.406810532906876, -1.388217320000000 ]- # 9 (O) - [ -1.178223920000000, 0.104678110000000, -0.009665760000000 ] - [ 0.119455650000000, -2.417763480000000, -0.612928460000000 ] - [ 0.053108230000000, -0.721634910000000, -1.388217320000000 ]- # 10 (O) - [ -2.010825825031462, -0.600158585518127, -0.535644496616203 ] - [ -0.585381042451239, -1.585161574968538, -0.298093434911986 ] - [ -0.598400049987655, -0.406810532906876, -1.388217320000000 ]- # 11 (O) - [ -0.804744570000000, -0.001824100000000, 0.000000000000000 ] - [ 0.001824100000000, -0.804744570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.326623550000000 ]- # 12 (O) - [ -2.204931355025905, 0.473314161022114, -0.525978736616203 ] - [ 0.488091706986333, -1.391056044974095, 0.314835025088014 ] - [ -0.651508279987655, 0.314824377093125, -1.388217320000000 ]- # 13 (O) - [ -2.010825825031462, -0.600158585518127, 0.535644496616203 ] - [ -0.585381042451239, -1.585161574968538, 0.298093434911986 ] - [ 0.598400049987655, 0.406810532906876, -1.388217320000000 ]- # 14 (O) - [ -2.204931355025905, 0.473314161022114, 0.525978736616203 ] - [ 0.488091706986333, -1.391056044974095, -0.314835025088014 ] - [ 0.651508279987655, -0.314824377093125, -1.388217320000000 ]- # 15 (O) - [ -2.204931355025905, 0.473314161022114, 0.525978736616203 ] - [ 0.488091706986333, -1.391056044974095, -0.314835025088014 ] - [ 0.651508279987655, -0.314824377093125, -1.388217320000000 ]- # 16 (O) - [ -2.010825825031462, -0.600158585518127, 0.535644496616203 ] - 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