# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/05b0ab03-fa24-48f2-8ec5-d9d7b8b414d9/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 SiO2 / P6_3/mmc (194) / materials id 7087](https://mdr.nims.go.jp/datasets/668cf811-f520-4008-97b7-51bd04c0e26e) ## 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/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.258716000000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.629358000000000, 4.554181640000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.582225680000001 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: Si # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.562431270000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.062431270000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.437568730000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.937568730000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ 0.190160487845322, 0.109789209022414, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.219578418044828, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.116519890910163 ] # c*unit_cell: lattice: - [ 5.258716000000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.629358000000000, 4.554181640000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.582225680000001 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.562431270000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.062431270000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.437568730000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.937568730000000 ] mass: 28.085500 reduced_to: 12supercell: lattice: - [ 10.517431999999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.258716000000000, 9.108363280000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.164451360000001 ] # c points: - symbol: O # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 17 - 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symbol: O # 34 coordinates: [ 0.666666665000000, 0.333333335000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.166666665000000, 0.833333335000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.666666665000000, 0.833333335000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.166666665000000, 0.333333335000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 38 coordinates: [ 0.666666665000000, 0.333333335000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 39 coordinates: [ 0.166666665000000, 0.833333335000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 40 coordinates: [ 0.666666665000000, 0.833333335000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.333333335000000, 0.166666665000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.833333335000000, 0.166666665000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.333333335000000, 0.666666665000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.833333335000000, 0.666666665000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.333333335000000, 0.166666665000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 46 coordinates: [ 0.833333335000000, 0.166666665000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 47 coordinates: [ 0.333333335000000, 0.666666665000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 48 coordinates: [ 0.833333335000000, 0.666666665000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 62 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: Si # 65 coordinates: [ 0.166666665000000, 0.333333335000000, 0.281215635000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 66 coordinates: [ 0.666666665000000, 0.333333335000000, 0.281215635000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 67 coordinates: [ 0.166666665000000, 0.833333335000000, 0.281215635000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 68 coordinates: [ 0.666666665000000, 0.833333335000000, 0.281215635000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 69 coordinates: [ 0.166666665000000, 0.333333335000000, 0.781215635000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 70 coordinates: [ 0.666666665000000, 0.333333335000000, 0.781215635000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 71 coordinates: [ 0.166666665000000, 0.833333335000000, 0.781215635000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 72 coordinates: [ 0.666666665000000, 0.833333335000000, 0.781215635000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 73 coordinates: [ 0.333333335000000, 0.166666665000000, 0.031215635000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 74 coordinates: [ 0.833333335000000, 0.166666665000000, 0.031215635000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 75 coordinates: [ 0.333333335000000, 0.666666665000000, 0.031215635000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 76 coordinates: [ 0.833333335000000, 0.666666665000000, 0.031215635000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 77 coordinates: [ 0.333333335000000, 0.166666665000000, 0.531215635000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 78 coordinates: [ 0.833333335000000, 0.166666665000000, 0.531215635000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 79 coordinates: [ 0.333333335000000, 0.666666665000000, 0.531215635000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 80 coordinates: [ 0.833333335000000, 0.666666665000000, 0.531215635000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 81 coordinates: [ 0.333333335000000, 0.166666665000000, 0.218784365000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 82 coordinates: [ 0.833333335000000, 0.166666665000000, 0.218784365000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 83 coordinates: [ 0.333333335000000, 0.666666665000000, 0.218784365000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 84 coordinates: [ 0.833333335000000, 0.666666665000000, 0.218784365000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 85 coordinates: [ 0.333333335000000, 0.166666665000000, 0.718784365000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 86 coordinates: [ 0.833333335000000, 0.166666665000000, 0.718784365000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 87 coordinates: [ 0.333333335000000, 0.666666665000000, 0.718784365000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 88 coordinates: [ 0.833333335000000, 0.666666665000000, 0.718784365000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 89 coordinates: [ 0.166666665000000, 0.333333335000000, 0.468784365000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 90 coordinates: [ 0.666666665000000, 0.333333335000000, 0.468784365000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 91 coordinates: [ 0.166666665000000, 0.833333335000000, 0.468784365000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 92 coordinates: [ 0.666666665000000, 0.833333335000000, 0.468784365000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 93 coordinates: [ 0.166666665000000, 0.333333335000000, 0.968784365000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 94 coordinates: [ 0.666666665000000, 0.333333335000000, 0.968784365000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 95 coordinates: [ 0.166666665000000, 0.833333335000000, 0.968784365000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 96 coordinates: [ 0.666666665000000, 0.833333335000000, 0.968784365000000 ] mass: 28.085500 reduced_to: 89born_effective_charge:- # 1 (O) - [ -2.451875550000000, 0.841309540000000, 0.579796890000000 ] - [ 0.841309540000000, -1.480414970000000, -0.334745890000000 ] - [ 0.587824540000000, -0.339380660000000, -1.251537240000000 ]- # 2 (O) - [ -0.994684680913799, 0.000000001873862, 0.000000000911470 ] - [ -0.000000000818697, -2.937605839086201, -0.669491781578712 ] - [ -0.000000003583453, -0.678761313793277, -1.251537240000000 ]- # 3 (O) - [ -2.451875549086200, -0.841309537835023, 0.579796889088530 ] - [ -0.841309543220142, -1.480414970913799, 0.334745891578712 ] - [ 0.587824543583453, 0.339380653793277, -1.251537240000000 ]- # 4 (O) - [ -2.451875549086200, -0.841309537835023, -0.579796889088530 ] - [ -0.841309543220142, -1.480414970913799, -0.334745891578712 ] - [ -0.587824543583453, -0.339380653793277, -1.251537240000000 ]- # 5 (O) - [ -1.010441380000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.010441380000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.176967060000000 ]- # 6 (O) - [ -1.010441380000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.010441380000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.176967060000000 ]- # 7 (O) - [ -2.451875550000000, 0.841309540000000, -0.579796890000000 ] - [ 0.841309540000000, -1.480414970000000, 0.334745890000000 ] - [ -0.587824540000000, 0.339380660000000, -1.251537240000000 ]- # 8 (O) - [ -0.994684680913799, 0.000000001873862, -0.000000000911470 ] - [ -0.000000000818697, -2.937605839086201, 0.669491781578712 ] - [ 0.000000003583453, 0.678761313793277, -1.251537240000000 ]- # 9 (Si) - [ 3.454438580000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.454438580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.465789390000000 ]- # 10 (Si) - [ 3.454438580000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.454438580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.465789390000000 ]- # 11 (Si) - [ 3.454438580000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.454438580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.465789390000000 ]- # 12 (Si) - [ 3.454438580000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.454438580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.465789390000000 ]dielectric_constant: - [ 2.080961980000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.080961980000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.087272130000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.4658562300000000, 0.2418031200000000, 0.1711295500000000 ] - [ 0.0165898000000000, -0.0026766900000000, -0.0015745900000000 ] - [ 0.0068130200000000, -0.0083209800000000, -0.0007700500000000 ] - [ -0.0027526100000000, 0.0023585000000000, 0.0008353600000000 ] - [ -0.0000752400000000, 0.0000419400000000, -0.0003356800000000 ] - [ 0.0004702200000000, -0.0002745500000000, -0.0005247400000000 ] - 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