# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5dafa920-dc14-4d2c-9174-d4f4889b6dcd/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 / P3_121 (152) / materials id 7000](https://mdr.nims.go.jp/datasets/ee371b43-32fd-4451-a705-f02fe8f2fb2d) ## 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: "P3_121" number: 152 Hall_symbol: "P 31 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.959874720000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.479937360000000, 4.295377510000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.453559970000000 ] # c points: - symbol: O # 1 coordinates: [ 0.586885160000000, 0.734225330000000, 0.213280300000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.147340170000000, 0.413114840000000, 0.879946960000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.265774670000000, 0.852659830000000, 0.546613630000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.734225330000000, 0.586885160000000, 0.786719700000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.852659830000000, 0.265774670000000, 0.453386370000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.413114840000000, 0.147340170000000, 0.120053040000000 ] mass: 15.999400 - symbol: Si # 7 coordinates: [ 0.470908320000000, 0.470908320000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.529091680000000, 0.000000000000000, 0.333333330000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.000000000000000, 0.529091680000000, 0.666666670000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ 0.201617995706150, 0.116404204016052, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.232808408032103, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.183366462549416 ] # c*unit_cell: lattice: - [ 4.959874720000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.479937360000000, 4.295377510000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.453559970000000 ] # c points: - symbol: O # 1 coordinates: [ 0.586885160000000, 0.734225330000000, 0.213280300000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.147340170000000, 0.413114840000000, 0.879946960000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.265774670000000, 0.852659830000000, 0.546613630000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.734225330000000, 0.586885160000000, 0.786719700000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.852659830000000, 0.265774670000000, 0.453386370000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.413114840000000, 0.147340170000000, 0.120053040000000 ] mass: 15.999400 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.470908320000000, 0.470908320000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.529091680000000, 0.000000000000000, 0.333333330000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.000000000000000, 0.529091680000000, 0.666666670000000 ] mass: 28.085500 reduced_to: 9supercell: lattice: - [ 9.919749440000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.959874720000000, 8.590755020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.907119939999999 ] # c points: - symbol: O # 1 coordinates: [ 0.293442580000000, 0.367112665000000, 0.106640150000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.793442580000000, 0.367112665000000, 0.106640150000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.293442580000000, 0.867112665000000, 0.106640150000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.793442580000000, 0.867112665000000, 0.106640150000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.293442580000000, 0.367112665000000, 0.606640150000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.793442580000000, 0.367112665000000, 0.606640150000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.293442580000000, 0.867112665000000, 0.606640150000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.793442580000000, 0.867112665000000, 0.606640150000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.073670085000000, 0.206557420000000, 0.439973480000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.573670085000000, 0.206557420000000, 0.439973480000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.073670085000000, 0.706557420000000, 0.439973480000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.573670085000000, 0.706557420000000, 0.439973480000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.073670085000000, 0.206557420000000, 0.939973480000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 14 coordinates: [ 0.573670085000000, 0.206557420000000, 0.939973480000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 15 coordinates: [ 0.073670085000000, 0.706557420000000, 0.939973480000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 16 coordinates: [ 0.573670085000000, 0.706557420000000, 0.939973480000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 17 coordinates: [ 0.132887335000000, 0.426329915000000, 0.273306815000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.632887335000000, 0.426329915000000, 0.273306815000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.132887335000000, 0.926329915000000, 0.273306815000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.632887335000000, 0.926329915000000, 0.273306815000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.132887335000000, 0.426329915000000, 0.773306815000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 22 coordinates: [ 0.632887335000000, 0.426329915000000, 0.773306815000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 23 coordinates: [ 0.132887335000000, 0.926329915000000, 0.773306815000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.632887335000000, 0.926329915000000, 0.773306815000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 25 coordinates: [ 0.367112665000000, 0.293442580000000, 0.393359850000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.867112665000000, 0.293442580000000, 0.393359850000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.367112665000000, 0.793442580000000, 0.393359850000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.867112665000000, 0.793442580000000, 0.393359850000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.367112665000000, 0.293442580000000, 0.893359850000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 30 coordinates: [ 0.867112665000000, 0.293442580000000, 0.893359850000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 31 coordinates: [ 0.367112665000000, 0.793442580000000, 0.893359850000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 32 coordinates: [ 0.867112665000000, 0.793442580000000, 0.893359850000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 33 coordinates: [ 0.426329915000000, 0.132887335000000, 0.226693185000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.926329915000000, 0.132887335000000, 0.226693185000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.426329915000000, 0.632887335000000, 0.226693185000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.926329915000000, 0.632887335000000, 0.226693185000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.426329915000000, 0.132887335000000, 0.726693185000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 38 coordinates: [ 0.926329915000000, 0.132887335000000, 0.726693185000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 39 coordinates: [ 0.426329915000000, 0.632887335000000, 0.726693185000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 40 coordinates: [ 0.926329915000000, 0.632887335000000, 0.726693185000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.206557420000000, 0.073670085000000, 0.060026520000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.706557420000000, 0.073670085000000, 0.060026520000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.206557420000000, 0.573670085000000, 0.060026520000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.706557420000000, 0.573670085000000, 0.060026520000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.206557420000000, 0.073670085000000, 0.560026520000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 46 coordinates: [ 0.706557420000000, 0.073670085000000, 0.560026520000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 47 coordinates: [ 0.206557420000000, 0.573670085000000, 0.560026520000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 48 coordinates: [ 0.706557420000000, 0.573670085000000, 0.560026520000000 ] mass: 15.999400 reduced_to: 41 - symbol: Si # 49 coordinates: [ 0.235454160000000, 0.235454160000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 50 coordinates: [ 0.735454160000000, 0.235454160000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 51 coordinates: [ 0.235454160000000, 0.735454160000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 52 coordinates: [ 0.735454160000000, 0.735454160000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 53 coordinates: [ 0.235454160000000, 0.235454160000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 54 coordinates: [ 0.735454160000000, 0.235454160000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 55 coordinates: [ 0.235454160000000, 0.735454160000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 56 coordinates: [ 0.735454160000000, 0.735454160000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 57 coordinates: [ 0.264545840000000, 0.000000000000000, 0.166666665000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 58 coordinates: [ 0.764545840000000, 0.000000000000000, 0.166666665000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 59 coordinates: [ 0.264545840000000, 0.500000000000000, 0.166666665000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 60 coordinates: [ 0.764545840000000, 0.500000000000000, 0.166666665000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 61 coordinates: [ 0.264545840000000, 0.000000000000000, 0.666666665000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 62 coordinates: [ 0.764545840000000, 0.000000000000000, 0.666666665000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 63 coordinates: [ 0.264545840000000, 0.500000000000000, 0.666666665000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 64 coordinates: [ 0.764545840000000, 0.500000000000000, 0.666666665000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 65 coordinates: [ 0.000000000000000, 0.264545840000000, 0.333333335000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 66 coordinates: [ 0.500000000000000, 0.264545840000000, 0.333333335000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 67 coordinates: [ 0.000000000000000, 0.764545840000000, 0.333333335000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 68 coordinates: [ 0.500000000000000, 0.764545840000000, 0.333333335000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 69 coordinates: [ 0.000000000000000, 0.264545840000000, 0.833333335000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 70 coordinates: [ 0.500000000000000, 0.264545840000000, 0.833333335000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 71 coordinates: [ 0.000000000000000, 0.764545840000000, 0.833333335000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 72 coordinates: [ 0.500000000000000, 0.764545840000000, 0.833333335000000 ] mass: 28.085500 reduced_to: 65born_effective_charge:- # 1 (O) - [ -1.308960850000000, 0.520792740000000, 0.344294790000000 ] - [ 0.468787370000000, -2.002893870000000, -0.717259350000000 ] - [ 0.286378660000000, -0.755287000000000, -1.714462910000000 ]- # 2 (O) - [ -2.257911372154739, 0.079089469151319, -0.793312213620100 ] - [ 0.027084099746053, -1.053943347845261, 0.060461640670107 ] - [ -0.797287058707780, 0.129632305171285, -1.714462910000000 ]- # 3 (O) - [ -1.400909857845261, -0.521874155098122, 0.449017423620100 ] - [ -0.573879523694216, -1.910944862154739, 0.656797709329893 ] - [ 0.510908398707780, 0.625654694828715, -1.714462910000000 ]- # 4 (O) - [ -2.257911372154739, -0.079089469151319, 0.793312213620100 ] - [ -0.027084099746053, -1.053943347845261, 0.060461640670107 ] - [ 0.797287058707780, 0.129632305171285, -1.714462910000000 ]- # 5 (O) - [ -1.308960850000000, -0.520792740000000, -0.344294790000000 ] - [ -0.468787370000000, -2.002893870000000, -0.717259350000000 ] - [ -0.286378660000000, -0.755287000000000, -1.714462910000000 ]- # 6 (O) - [ -1.400909857845261, 0.521874155098122, -0.449017423620100 ] - [ 0.573879523694216, -1.910944862154739, 0.656797709329893 ] - [ -0.510908398707780, 0.625654694828715, -1.714462910000000 ]- # 7 (Si) - [ 3.481506370000000, -0.293845290000000, -0.259938110000000 ] - [ -0.293845290000000, 3.142203050000000, 0.150075340000000 ] - [ 0.223091770000000, -0.128802090000000, 3.428925820000000 ]- # 8 (Si) - [ 2.972551394077595, -0.000000002156375, -0.000000002009086 ] - [ -0.000000002552025, 3.651158025922406, -0.300150676520161 ] - [ -0.000000003074566, 0.257604185325305, 3.428925820000000 ]- # 9 (Si) - [ 3.481506365922405, 0.293845292749850, 0.259938112009086 ] - [ 0.293845291958550, 3.142203054077594, 0.150075336520161 ] - [ -0.223091766925434, -0.128802095325305, 3.428925820000000 ]dielectric_constant: - [ 2.467490400000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.467490400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.499253280000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1495669300000000, 0.1305885400000000, 0.0804077800000000 ] - [ 0.0023567600000000, -0.0005209600000000, -0.0000080100000000 ] - [ 0.0028431800000000, -0.0057894900000000, -0.0013198400000000 ] - 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