# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6a6b2ec8-3c3d-49a3-80fd-c67e2b7a0409/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_12_12 (92) / materials id 6945](https://mdr.nims.go.jp/datasets/e6066f29-f5a7-4943-9415-015b577225ff) ## 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_12_12" number: 92 Hall_symbol: "P 4abw 2nw"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.046187700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.046187700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.040887500000000 ] # c points: - symbol: O # 1 coordinates: [ 0.901428190000000, 0.759776130000000, 0.323508560000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.098571810000000, 0.240223870000000, 0.823508560000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.759776130000000, 0.901428190000000, 0.676491440000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.259776130000000, 0.598571810000000, 0.073508560000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.240223870000000, 0.098571810000000, 0.176491440000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.401428190000000, 0.740223870000000, 0.426491440000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.598571810000000, 0.259776130000000, 0.926491440000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.740223870000000, 0.401428190000000, 0.573508560000000 ] mass: 15.999400 - symbol: Si # 9 coordinates: [ 0.703344450000000, 0.703344450000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.796655550000000, 0.203344450000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.203344450000000, 0.796655550000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.296655550000000, 0.296655550000000, 0.000000000000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ 0.198169402220215, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.198169402220215, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.142027549793971 ] # c*unit_cell: lattice: - [ 5.046187700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.046187700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.040887500000000 ] # c points: - symbol: O # 1 coordinates: [ 0.901428190000000, 0.759776130000000, 0.323508560000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.098571810000000, 0.240223870000000, 0.823508560000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.759776130000000, 0.901428190000000, 0.676491440000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.259776130000000, 0.598571810000000, 0.073508560000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.240223870000000, 0.098571810000000, 0.176491440000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.401428190000000, 0.740223870000000, 0.426491440000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.598571810000000, 0.259776130000000, 0.926491440000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.740223870000000, 0.401428190000000, 0.573508560000000 ] mass: 15.999400 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.703344450000000, 0.703344450000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.796655550000000, 0.203344450000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.203344450000000, 0.796655550000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.296655550000000, 0.296655550000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 12supercell: lattice: - [ 10.092375400000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.092375400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.081775000000000 ] # c points: - symbol: O # 1 coordinates: [ 0.450714095000000, 0.379888065000000, 0.161754280000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.950714095000000, 0.379888065000000, 0.161754280000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.450714095000000, 0.879888065000000, 0.161754280000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.950714095000000, 0.879888065000000, 0.161754280000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.450714095000000, 0.379888065000000, 0.661754280000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.950714095000000, 0.379888065000000, 0.661754280000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.450714095000000, 0.879888065000000, 0.661754280000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.950714095000000, 0.879888065000000, 0.661754280000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.049285905000000, 0.120111935000000, 0.411754280000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.549285905000000, 0.120111935000000, 0.411754280000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.049285905000000, 0.620111935000000, 0.411754280000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.549285905000000, 0.620111935000000, 0.411754280000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.049285905000000, 0.120111935000000, 0.911754280000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 14 coordinates: [ 0.549285905000000, 0.120111935000000, 0.911754280000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 15 coordinates: [ 0.049285905000000, 0.620111935000000, 0.911754280000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 16 coordinates: [ 0.549285905000000, 0.620111935000000, 0.911754280000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 17 coordinates: [ 0.379888065000000, 0.450714095000000, 0.338245720000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.879888065000000, 0.450714095000000, 0.338245720000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.379888065000000, 0.950714095000000, 0.338245720000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.879888065000000, 0.950714095000000, 0.338245720000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.379888065000000, 0.450714095000000, 0.838245720000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 22 coordinates: [ 0.879888065000000, 0.450714095000000, 0.838245720000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 23 coordinates: [ 0.379888065000000, 0.950714095000000, 0.838245720000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.879888065000000, 0.950714095000000, 0.838245720000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 25 coordinates: [ 0.129888065000000, 0.299285905000000, 0.036754280000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.629888065000000, 0.299285905000000, 0.036754280000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.129888065000000, 0.799285905000000, 0.036754280000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.629888065000000, 0.799285905000000, 0.036754280000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.129888065000000, 0.299285905000000, 0.536754280000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 30 coordinates: [ 0.629888065000000, 0.299285905000000, 0.536754280000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 31 coordinates: [ 0.129888065000000, 0.799285905000000, 0.536754280000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 32 coordinates: [ 0.629888065000000, 0.799285905000000, 0.536754280000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 33 coordinates: [ 0.120111935000000, 0.049285905000000, 0.088245720000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.620111935000000, 0.049285905000000, 0.088245720000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.120111935000000, 0.549285905000000, 0.088245720000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.620111935000000, 0.549285905000000, 0.088245720000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.120111935000000, 0.049285905000000, 0.588245720000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 38 coordinates: [ 0.620111935000000, 0.049285905000000, 0.588245720000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 39 coordinates: [ 0.120111935000000, 0.549285905000000, 0.588245720000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 40 coordinates: [ 0.620111935000000, 0.549285905000000, 0.588245720000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.200714095000000, 0.370111935000000, 0.213245720000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.700714095000000, 0.370111935000000, 0.213245720000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.200714095000000, 0.870111935000000, 0.213245720000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.700714095000000, 0.870111935000000, 0.213245720000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.200714095000000, 0.370111935000000, 0.713245720000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 46 coordinates: [ 0.700714095000000, 0.370111935000000, 0.713245720000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 47 coordinates: [ 0.200714095000000, 0.870111935000000, 0.713245720000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 48 coordinates: [ 0.700714095000000, 0.870111935000000, 0.713245720000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.299285905000000, 0.129888065000000, 0.463245720000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.799285905000000, 0.129888065000000, 0.463245720000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.299285905000000, 0.629888065000000, 0.463245720000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.799285905000000, 0.629888065000000, 0.463245720000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.299285905000000, 0.129888065000000, 0.963245720000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.799285905000000, 0.129888065000000, 0.963245720000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.299285905000000, 0.629888065000000, 0.963245720000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.799285905000000, 0.629888065000000, 0.963245720000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.370111935000000, 0.200714095000000, 0.286754280000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.870111935000000, 0.200714095000000, 0.286754280000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.370111935000000, 0.700714095000000, 0.286754280000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.870111935000000, 0.700714095000000, 0.286754280000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.370111935000000, 0.200714095000000, 0.786754280000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 62 coordinates: [ 0.870111935000000, 0.200714095000000, 0.786754280000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.370111935000000, 0.700714095000000, 0.786754280000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.870111935000000, 0.700714095000000, 0.786754280000000 ] mass: 15.999400 reduced_to: 57 - symbol: Si # 65 coordinates: [ 0.351672225000000, 0.351672225000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 66 coordinates: [ 0.851672225000000, 0.351672225000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 67 coordinates: [ 0.351672225000000, 0.851672225000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 68 coordinates: [ 0.851672225000000, 0.851672225000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 69 coordinates: [ 0.351672225000000, 0.351672225000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 70 coordinates: [ 0.851672225000000, 0.351672225000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 71 coordinates: [ 0.351672225000000, 0.851672225000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 72 coordinates: [ 0.851672225000000, 0.851672225000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 73 coordinates: [ 0.398327775000000, 0.101672225000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 74 coordinates: [ 0.898327775000000, 0.101672225000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 75 coordinates: [ 0.398327775000000, 0.601672225000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 76 coordinates: [ 0.898327775000000, 0.601672225000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 77 coordinates: [ 0.398327775000000, 0.101672225000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 78 coordinates: [ 0.898327775000000, 0.101672225000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 79 coordinates: [ 0.398327775000000, 0.601672225000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 80 coordinates: [ 0.898327775000000, 0.601672225000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 81 coordinates: [ 0.101672225000000, 0.398327775000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 82 coordinates: [ 0.601672225000000, 0.398327775000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 83 coordinates: [ 0.101672225000000, 0.898327775000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 84 coordinates: [ 0.601672225000000, 0.898327775000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 85 coordinates: [ 0.101672225000000, 0.398327775000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 86 coordinates: [ 0.601672225000000, 0.398327775000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 87 coordinates: [ 0.101672225000000, 0.898327775000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 88 coordinates: [ 0.601672225000000, 0.898327775000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 89 coordinates: [ 0.148327775000000, 0.148327775000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 90 coordinates: [ 0.648327775000000, 0.148327775000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 91 coordinates: [ 0.148327775000000, 0.648327775000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 92 coordinates: [ 0.648327775000000, 0.648327775000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 93 coordinates: [ 0.148327775000000, 0.148327775000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 94 coordinates: [ 0.648327775000000, 0.148327775000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 95 coordinates: [ 0.148327775000000, 0.648327775000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 96 coordinates: [ 0.648327775000000, 0.648327775000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 89born_effective_charge:- # 1 (O) - [ -2.305573050000000, -0.205862300000000, 0.833763540000000 ] - [ -0.145704250000000, -1.029890910000000, 0.060092360000000 ] - [ 0.831898700000000, 0.198178920000000, -1.646696440000000 ]- # 2 (O) - [ -2.305573050000000, -0.205862300000000, -0.833763540000000 ] - [ -0.145704250000000, -1.029890910000000, -0.060092360000000 ] - [ -0.831898700000000, -0.198178920000000, -1.646696440000000 ]- # 3 (O) - [ -1.029890910000000, -0.145704250000000, -0.060092360000000 ] - [ -0.205862300000000, -2.305573050000000, -0.833763540000000 ] - [ -0.198178920000000, -0.831898700000000, -1.646696440000000 ]- # 4 (O) - [ -1.029890910000000, 0.145704250000000, 0.060092360000000 ] - [ 0.205862300000000, -2.305573050000000, -0.833763540000000 ] - [ 0.198178920000000, -0.831898700000000, -1.646696440000000 ]- # 5 (O) - [ -1.029890910000000, -0.145704250000000, 0.060092360000000 ] - [ -0.205862300000000, -2.305573050000000, 0.833763540000000 ] - [ 0.198178920000000, 0.831898700000000, -1.646696440000000 ]- # 6 (O) - [ -2.305573050000000, 0.205862300000000, -0.833763540000000 ] - [ 0.145704250000000, -1.029890910000000, 0.060092360000000 ] - [ -0.831898700000000, 0.198178920000000, -1.646696440000000 ]- # 7 (O) - [ -2.305573050000000, 0.205862300000000, 0.833763540000000 ] - [ 0.145704250000000, -1.029890910000000, -0.060092360000000 ] - [ 0.831898700000000, -0.198178920000000, -1.646696440000000 ]- # 8 (O) - [ -1.029890910000000, 0.145704250000000, -0.060092360000000 ] - [ 0.205862300000000, -2.305573050000000, 0.833763540000000 ] - [ -0.198178920000000, 0.831898700000000, -1.646696440000000 ]- # 9 (Si) - [ 3.335463960000000, 0.021438550000000, -0.193739260000000 ] - [ 0.021438550000000, 3.335463960000000, 0.193739260000000 ] - [ 0.338040040000000, -0.338040040000000, 3.293392880000000 ]- # 10 (Si) - [ 3.335463960000000, -0.021438550000000, -0.193739260000000 ] - [ -0.021438550000000, 3.335463960000000, -0.193739260000000 ] - [ 0.338040040000000, 0.338040040000000, 3.293392880000000 ]- # 11 (Si) - [ 3.335463960000000, -0.021438550000000, 0.193739260000000 ] - [ -0.021438550000000, 3.335463960000000, 0.193739260000000 ] - [ -0.338040040000000, -0.338040040000000, 3.293392880000000 ]- # 12 (Si) - [ 3.335463960000000, 0.021438550000000, 0.193739260000000 ] - [ 0.021438550000000, 3.335463960000000, -0.193739260000000 ] - [ -0.338040040000000, 0.338040040000000, 3.293392880000000 ]dielectric_constant: - [ 2.255617320000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.255617320000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.244554930000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.4347810600000000, -0.0674418100000000, 0.2341620800000000 ] - [ 0.0131368500000000, -0.0003280200000000, -0.0012885700000000 ] - [ -0.0035538900000000, -0.0011426400000000, 0.0030184300000000 ] - [ 0.0009859600000000, -0.0006361100000000, 0.0001502000000000 ] - [ -0.0006274200000000, -0.0008149100000000, -0.0002437000000000 ] - 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