# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1b06b91a-9fb0-4230-b4d0-c955abc05d80/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 / P4_32_12 (96) / materials id 7029](https://mdr.nims.go.jp/datasets/0a9e499a-fe5c-4ff0-b0e4-d64167d83be0) ## 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_32_12" number: 96 Hall_symbol: "P 4nw 2abw"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.044751330000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.044751330000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.037869190000000 ] # c points: - symbol: O # 1 coordinates: [ 0.598942770000000, 0.740159960000000, 0.676662430000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.401057230000000, 0.259840040000000, 0.176662430000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.740159960000000, 0.598942770000000, 0.323337570000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.240159960000000, 0.901057230000000, 0.926662430000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.259840040000000, 0.401057230000000, 0.823337570000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.098942770000000, 0.759840040000000, 0.573337570000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.901057230000000, 0.240159960000000, 0.073337570000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.759840040000000, 0.098942770000000, 0.426662430000000 ] mass: 15.999400 - symbol: Si # 9 coordinates: [ 0.203142650000000, 0.203142650000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.296857350000000, 0.703142650000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.703142650000000, 0.296857350000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.796857350000000, 0.796857350000000, 0.500000000000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ 0.198225826128084, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.198225826128084, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.142088460726278 ] # c*unit_cell: lattice: - [ 5.044751330000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.044751330000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.037869190000000 ] # c points: - symbol: O # 1 coordinates: [ 0.598942770000000, 0.740159960000000, 0.676662430000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.401057230000000, 0.259840040000000, 0.176662430000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.740159960000000, 0.598942770000000, 0.323337570000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.240159960000000, 0.901057230000000, 0.926662430000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.259840040000000, 0.401057230000000, 0.823337570000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.098942770000000, 0.759840040000000, 0.573337570000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.901057230000000, 0.240159960000000, 0.073337570000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.759840040000000, 0.098942770000000, 0.426662430000000 ] mass: 15.999400 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.203142650000000, 0.203142650000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.296857350000000, 0.703142650000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.703142650000000, 0.296857350000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.796857350000000, 0.796857350000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 12supercell: lattice: - [ 10.089502660000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.089502660000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.075738380000001 ] # c points: - symbol: O # 1 coordinates: [ 0.299471385000000, 0.370079980000000, 0.338331215000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.799471385000000, 0.370079980000000, 0.338331215000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.299471385000000, 0.870079980000000, 0.338331215000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.799471385000000, 0.870079980000000, 0.338331215000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.299471385000000, 0.370079980000000, 0.838331215000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.799471385000000, 0.370079980000000, 0.838331215000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.299471385000000, 0.870079980000000, 0.838331215000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.799471385000000, 0.870079980000000, 0.838331215000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.200528615000000, 0.129920020000000, 0.088331215000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.700528615000000, 0.129920020000000, 0.088331215000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.200528615000000, 0.629920020000000, 0.088331215000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.700528615000000, 0.629920020000000, 0.088331215000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.200528615000000, 0.129920020000000, 0.588331215000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 14 coordinates: [ 0.700528615000000, 0.129920020000000, 0.588331215000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 15 coordinates: [ 0.200528615000000, 0.629920020000000, 0.588331215000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 16 coordinates: [ 0.700528615000000, 0.629920020000000, 0.588331215000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 17 coordinates: [ 0.370079980000000, 0.299471385000000, 0.161668785000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.870079980000000, 0.299471385000000, 0.161668785000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.370079980000000, 0.799471385000000, 0.161668785000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.870079980000000, 0.799471385000000, 0.161668785000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.370079980000000, 0.299471385000000, 0.661668785000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 22 coordinates: [ 0.870079980000000, 0.299471385000000, 0.661668785000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 23 coordinates: [ 0.370079980000000, 0.799471385000000, 0.661668785000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.870079980000000, 0.799471385000000, 0.661668785000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 25 coordinates: [ 0.120079980000000, 0.450528615000000, 0.463331215000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.620079980000000, 0.450528615000000, 0.463331215000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.120079980000000, 0.950528615000000, 0.463331215000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.620079980000000, 0.950528615000000, 0.463331215000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.120079980000000, 0.450528615000000, 0.963331215000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 30 coordinates: [ 0.620079980000000, 0.450528615000000, 0.963331215000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 31 coordinates: [ 0.120079980000000, 0.950528615000000, 0.963331215000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 32 coordinates: [ 0.620079980000000, 0.950528615000000, 0.963331215000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 33 coordinates: [ 0.129920020000000, 0.200528615000000, 0.411668785000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.629920020000000, 0.200528615000000, 0.411668785000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.129920020000000, 0.700528615000000, 0.411668785000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.629920020000000, 0.700528615000000, 0.411668785000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.129920020000000, 0.200528615000000, 0.911668785000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 38 coordinates: [ 0.629920020000000, 0.200528615000000, 0.911668785000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 39 coordinates: [ 0.129920020000000, 0.700528615000000, 0.911668785000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 40 coordinates: [ 0.629920020000000, 0.700528615000000, 0.911668785000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.049471385000000, 0.379920020000000, 0.286668785000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.549471385000000, 0.379920020000000, 0.286668785000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.049471385000000, 0.879920020000000, 0.286668785000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.549471385000000, 0.879920020000000, 0.286668785000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.049471385000000, 0.379920020000000, 0.786668785000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 46 coordinates: [ 0.549471385000000, 0.379920020000000, 0.786668785000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 47 coordinates: [ 0.049471385000000, 0.879920020000000, 0.786668785000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 48 coordinates: [ 0.549471385000000, 0.879920020000000, 0.786668785000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.450528615000000, 0.120079980000000, 0.036668785000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.950528615000000, 0.120079980000000, 0.036668785000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.450528615000000, 0.620079980000000, 0.036668785000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.950528615000000, 0.620079980000000, 0.036668785000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.450528615000000, 0.120079980000000, 0.536668785000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.950528615000000, 0.120079980000000, 0.536668785000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.450528615000000, 0.620079980000000, 0.536668785000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.950528615000000, 0.620079980000000, 0.536668785000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.379920020000000, 0.049471385000000, 0.213331215000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.879920020000000, 0.049471385000000, 0.213331215000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.379920020000000, 0.549471385000000, 0.213331215000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.879920020000000, 0.549471385000000, 0.213331215000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.379920020000000, 0.049471385000000, 0.713331215000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 62 coordinates: [ 0.879920020000000, 0.049471385000000, 0.713331215000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.379920020000000, 0.549471385000000, 0.713331215000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.879920020000000, 0.549471385000000, 0.713331215000000 ] mass: 15.999400 reduced_to: 57 - symbol: Si # 65 coordinates: [ 0.101571325000000, 0.101571325000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 66 coordinates: [ 0.601571325000000, 0.101571325000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 67 coordinates: [ 0.101571325000000, 0.601571325000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 68 coordinates: [ 0.601571325000000, 0.601571325000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 69 coordinates: [ 0.101571325000000, 0.101571325000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 70 coordinates: [ 0.601571325000000, 0.101571325000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 71 coordinates: [ 0.101571325000000, 0.601571325000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 72 coordinates: [ 0.601571325000000, 0.601571325000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 73 coordinates: [ 0.148428675000000, 0.351571325000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 74 coordinates: [ 0.648428675000000, 0.351571325000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 75 coordinates: [ 0.148428675000000, 0.851571325000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 76 coordinates: [ 0.648428675000000, 0.851571325000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 77 coordinates: [ 0.148428675000000, 0.351571325000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 78 coordinates: [ 0.648428675000000, 0.351571325000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 79 coordinates: [ 0.148428675000000, 0.851571325000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 80 coordinates: [ 0.648428675000000, 0.851571325000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 81 coordinates: [ 0.351571325000000, 0.148428675000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 82 coordinates: [ 0.851571325000000, 0.148428675000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 83 coordinates: [ 0.351571325000000, 0.648428675000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 84 coordinates: [ 0.851571325000000, 0.648428675000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 85 coordinates: [ 0.351571325000000, 0.148428675000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 86 coordinates: [ 0.851571325000000, 0.148428675000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 87 coordinates: [ 0.351571325000000, 0.648428675000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 88 coordinates: [ 0.851571325000000, 0.648428675000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 89 coordinates: [ 0.398428675000000, 0.398428675000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 90 coordinates: [ 0.898428675000000, 0.398428675000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 91 coordinates: [ 0.398428675000000, 0.898428675000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 92 coordinates: [ 0.898428675000000, 0.898428675000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 93 coordinates: [ 0.398428675000000, 0.398428675000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 94 coordinates: [ 0.898428675000000, 0.398428675000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 95 coordinates: [ 0.398428675000000, 0.898428675000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 96 coordinates: [ 0.898428675000000, 0.898428675000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 89born_effective_charge:- # 1 (O) - [ -2.304844890000000, -0.206567020000000, 0.832612890000000 ] - [ -0.146209140000000, -1.030158980000000, 0.060354220000000 ] - [ 0.830710490000000, 0.198789790000000, -1.646222050000000 ]- # 2 (O) - [ -2.304844890000000, -0.206567020000000, -0.832612890000000 ] - [ -0.146209140000000, -1.030158980000000, -0.060354220000000 ] - [ -0.830710490000000, -0.198789790000000, -1.646222050000000 ]- # 3 (O) - [ -1.030158980000000, -0.146209140000000, -0.060354220000000 ] - [ -0.206567020000000, -2.304844890000000, -0.832612890000000 ] - [ -0.198789790000000, -0.830710490000000, -1.646222050000000 ]- # 4 (O) - [ -1.030158980000000, 0.146209140000000, 0.060354220000000 ] - [ 0.206567020000000, -2.304844890000000, -0.832612890000000 ] - [ 0.198789790000000, -0.830710490000000, -1.646222050000000 ]- # 5 (O) - [ -1.030158980000000, -0.146209140000000, 0.060354220000000 ] - [ -0.206567020000000, -2.304844890000000, 0.832612890000000 ] - [ 0.198789790000000, 0.830710490000000, -1.646222050000000 ]- # 6 (O) - [ -2.304844890000000, 0.206567020000000, -0.832612890000000 ] - [ 0.146209140000000, -1.030158980000000, 0.060354220000000 ] - [ -0.830710490000000, 0.198789790000000, -1.646222050000000 ]- # 7 (O) - [ -2.304844890000000, 0.206567020000000, 0.832612890000000 ] - [ 0.146209140000000, -1.030158980000000, -0.060354220000000 ] - [ 0.830710490000000, -0.198789790000000, -1.646222050000000 ]- # 8 (O) - [ -1.030158980000000, 0.146209140000000, -0.060354220000000 ] - [ 0.206567020000000, -2.304844890000000, 0.832612890000000 ] - [ -0.198789790000000, 0.830710490000000, -1.646222050000000 ]- # 9 (Si) - [ 3.335003860000000, 0.021543980000000, 0.193855270000000 ] - [ 0.021543980000000, 3.335003860000000, -0.193855270000000 ] - [ -0.338741100000000, 0.338741100000000, 3.292444100000000 ]- # 10 (Si) - [ 3.335003860000001, -0.021543980000000, 0.193855270000000 ] - [ -0.021543980000000, 3.335003860000001, 0.193855270000000 ] - [ -0.338741100000000, -0.338741100000000, 3.292444100000000 ]- # 11 (Si) - [ 3.335003860000001, -0.021543980000000, -0.193855270000000 ] - [ -0.021543980000000, 3.335003860000001, -0.193855270000000 ] - [ 0.338741100000000, 0.338741100000000, 3.292444100000000 ]- # 12 (Si) - [ 3.335003860000001, 0.021543980000000, -0.193855270000000 ] - [ 0.021543980000000, 3.335003860000001, 0.193855270000000 ] - [ 0.338741100000000, -0.338741100000000, 3.292444100000000 ]dielectric_constant: - [ 2.256958510000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.256958510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.245709710000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.4221757400000000, -0.0654349900000000, 0.2333989600000000 ] - [ 0.0138364400000000, 0.0010445100000000, -0.0013206100000000 ] - [ -0.0027877700000000, 0.0002330100000000, 0.0029370400000000 ] - [ 0.0017262400000000, 0.0007391800000000, 0.0000887700000000 ] - [ 0.0001152200000000, 0.0005585000000000, -0.0002967900000000 ] - 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