# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/27b57137-7e94-4a68-8bdb-3b52a0fd3bba/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 / Cmcm (63) / materials id 560973](https://mdr.nims.go.jp/datasets/f3e12c1a-09d8-46cd-97e1-f103271f8d7e) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.771006285000000, -9.480007380000000, 0.000000000000000 ] # a - [ 3.771006285000000, 9.480007380000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.076896959999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.529550790000000, 0.881810690000000, 0.449914160000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.079592640000000, 0.920407360000000, 0.040171110000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.470449210000000, 0.118189310000000, 0.949914160000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.881810690000000, 0.529550790000000, 0.949914160000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.140167110000000, 0.859832890000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.118189310000000, 0.470449210000000, 0.050085840000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.470449210000000, 0.118189310000000, 0.550085840000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.859832890000000, 0.140167110000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.030717990000000, 0.557000990000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.118189310000000, 0.470449210000000, 0.449914160000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.969282010000000, 0.442999010000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.881810690000000, 0.529550790000000, 0.550085840000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.557000990000000, 0.030717990000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.920407360000000, 0.079592640000000, 0.540171110000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.920407360000000, 0.079592640000000, 0.959828890000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.079592640000000, 0.920407360000000, 0.459828890000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.529550790000000, 0.881810690000000, 0.050085840000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.442999010000000, 0.969282010000000, 0.750000000000000 ] mass: 28.085500 - symbol: O # 19 coordinates: [ 0.655110190000000, 0.344889810000000, 0.536439990000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.344889810000000, 0.655110190000000, 0.036439990000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.567175390000000, 0.938184930000000, 0.338969040000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.634351530000000, 0.017572630000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.063264480000000, 0.293262060000000, 0.001708390000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.089373640000000, 0.910626360000000, 0.155940960000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.567175390000000, 0.938184930000000, 0.161030960000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.089373640000000, 0.910626360000000, 0.344059040000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.706737940000000, 0.936735520000000, 0.498291610000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.982427370000000, 0.365648470000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.293262060000000, 0.063264480000000, 0.501708390000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.936735520000000, 0.706737940000000, 0.501708390000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.061815070000000, 0.432824610000000, 0.161030960000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.910626360000000, 0.089373640000000, 0.655940960000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.706737940000000, 0.936735520000000, 0.001708390000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.261841450000000, 0.738158550000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.910626360000000, 0.089373640000000, 0.844059040000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.738158550000000, 0.261841450000000, 0.250000000000000 ] mass: 15.999400 - 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[ 0.000000000000000, 0.000000000000000, 14.076896959999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.705680740000000, 0.176129950000000, 0.449914160000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.500000000000000, 0.420407360000000, 0.040171110000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.794319260000000, 0.323870050000000, 0.949914160000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.205680740000000, 0.323870050000000, 0.949914160000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.500000000000000, 0.359832890000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.294319260000000, 0.176129950000000, 0.050085840000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.794319260000000, 0.323870050000000, 0.550085840000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.000000000000000, 0.140167110000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.293859490000000, 0.263141500000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.294319260000000, 0.176129950000000, 0.449914160000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.206140510000000, 0.236858500000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.205680740000000, 0.323870050000000, 0.550085840000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.793859490000000, 0.236858500000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.000000000000000, 0.079592640000000, 0.540171110000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.000000000000000, 0.079592640000000, 0.959828890000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.500000000000000, 0.420407360000000, 0.459828890000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.705680740000000, 0.176129950000000, 0.050085840000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.706140510000000, 0.263141500000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.205680740000000, 0.676129950000000, 0.449914160000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 20 coordinates: [ 0.000000000000000, 0.920407360000000, 0.040171110000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 21 coordinates: [ 0.294319260000000, 0.823870050000000, 0.949914160000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 22 coordinates: [ 0.705680740000000, 0.823870050000000, 0.949914160000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 23 coordinates: [ 0.000000000000000, 0.859832890000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 24 coordinates: [ 0.794319260000000, 0.676129950000000, 0.050085840000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 25 coordinates: [ 0.294319260000000, 0.823870050000000, 0.550085840000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 26 coordinates: [ 0.500000000000000, 0.640167110000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 8 - 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symbol: O # 99 coordinates: [ 0.178263270000000, 0.885001210000000, 0.998291610000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 100 coordinates: [ 0.000000000000000, 0.655110190000000, 0.463560010000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 101 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 102 coordinates: [ 0.174037920000000, 0.808389450000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 103 coordinates: [ 0.247319840000000, 0.814495230000000, 0.838969040000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 104 coordinates: [ 0.247319840000000, 0.814495230000000, 0.661030960000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 105 coordinates: [ 0.825962080000000, 0.808389450000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 106 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 107 coordinates: [ 0.678263270000000, 0.614998790000000, 0.498291610000000 ] mass: 15.999400 reduced_to: 71 - 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