# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9a81816c-156c-4213-9dfc-aaea8afa408f/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 Y2Si2O7 / C2/m (12) / materials id 5652](https://mdr.nims.go.jp/datasets/2c7c786e-c816-42df-902c-be1af496ae1b) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Si # 9 coordinates: [ 0.780400860000000, 0.780400860000000, 0.587825410000000 ] mass: 28.085500 - symbol: Y # 10 coordinates: [ 0.306488480000000, 0.693511520000000, 0.000000000000000 ] mass: 88.905850 - symbol: Y # 11 coordinates: [ 0.693511520000000, 0.306488480000000, 0.000000000000000 ] mass: 88.905850 reciprocal_lattice: # without 2pi - [ 0.145886960510797, -0.111543615904600, 0.030570737388877 ] # a* - [ 0.145886960510797, 0.111543615904600, 0.030570737388877 ] # b* - [ -0.000162783883742, 0.000000000000000, 0.215528687030542 ] # c*unit_cell: lattice: - [ 6.853537510000000, 0.000000000000000, 0.005176320000000 ] # a - [ 0.000000000000000, 8.965102950000000, 0.000000000000000 ] # b - [ -0.972110480000000, 0.000000000000000, 4.639019380000000 ] # c points: - symbol: O # 1 coordinates: [ 0.763572140000000, 0.849612420000000, 0.779258030000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.236427860000000, 0.849612420000000, 0.220741970000000 ] mass: 15.999400 reduced_to: 2 - 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symbol: O # 51 coordinates: [ 0.058524995000000, 0.500000000000000, 0.642114990000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 52 coordinates: [ 0.558524995000000, 0.500000000000000, 0.642114990000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 53 coordinates: [ 0.441475005000000, 0.500000000000000, 0.357885010000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 54 coordinates: [ 0.941475005000000, 0.500000000000000, 0.357885010000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 55 coordinates: [ 0.441475005000000, 0.500000000000000, 0.857885010000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 56 coordinates: [ 0.941475005000000, 0.500000000000000, 0.857885010000000 ] mass: 15.999400 reduced_to: 25 - symbol: Si # 57 coordinates: [ 0.109799570000000, 0.000000000000000, 0.206087295000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 58 coordinates: [ 0.609799570000000, 0.000000000000000, 0.206087295000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 59 coordinates: [ 0.109799570000000, 0.000000000000000, 0.706087295000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 60 coordinates: [ 0.609799570000000, 0.000000000000000, 0.706087295000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 61 coordinates: [ 0.390200430000000, 0.000000000000000, 0.293912705000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 62 coordinates: [ 0.890200430000000, 0.000000000000000, 0.293912705000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 63 coordinates: [ 0.390200430000000, 0.000000000000000, 0.793912705000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 64 coordinates: [ 0.890200430000000, 0.000000000000000, 0.793912705000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 65 coordinates: [ 0.359799570000000, 0.500000000000000, 0.206087295000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 66 coordinates: [ 0.859799570000000, 0.500000000000000, 0.206087295000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 67 coordinates: [ 0.359799570000000, 0.500000000000000, 0.706087295000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 68 coordinates: [ 0.859799570000000, 0.500000000000000, 0.706087295000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 69 coordinates: [ 0.140200430000000, 0.500000000000000, 0.293912705000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 70 coordinates: [ 0.640200430000000, 0.500000000000000, 0.293912705000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 71 coordinates: [ 0.140200430000000, 0.500000000000000, 0.793912705000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 72 coordinates: [ 0.640200430000000, 0.500000000000000, 0.793912705000000 ] mass: 28.085500 reduced_to: 61 - symbol: Y # 73 coordinates: [ 0.250000000000000, 0.193511520000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 74 coordinates: [ 0.750000000000000, 0.193511520000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 75 coordinates: [ 0.250000000000000, 0.193511520000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 76 coordinates: [ 0.750000000000000, 0.193511520000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 77 coordinates: [ 0.250000000000000, 0.806488480000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 77 - symbol: Y # 78 coordinates: [ 0.750000000000000, 0.806488480000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 77 - symbol: Y # 79 coordinates: [ 0.250000000000000, 0.806488480000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 77 - symbol: Y # 80 coordinates: [ 0.750000000000000, 0.806488480000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 77 - symbol: Y # 81 coordinates: [ 0.000000000000000, 0.693511520000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 82 coordinates: [ 0.500000000000000, 0.693511520000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 83 coordinates: [ 0.000000000000000, 0.693511520000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 84 coordinates: [ 0.500000000000000, 0.693511520000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 85 coordinates: [ 0.000000000000000, 0.306488480000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 77 - symbol: Y # 86 coordinates: [ 0.500000000000000, 0.306488480000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 77 - symbol: Y # 87 coordinates: [ 0.000000000000000, 0.306488480000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 77 - symbol: Y # 88 coordinates: [ 0.500000000000000, 0.306488480000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 77born_effective_charge:- # 1 (O) - [ -2.139643120000000, 0.123237930000000, 0.126498380000000 ] - [ 0.218519330000000, -2.219494570000000, 0.737962010000000 ] - [ 0.125108580000000, 0.706578830000000, -1.809456460000000 ]- # 2 (O) - [ -2.139643120000000, -0.123237930000000, 0.126498380000000 ] - [ -0.218519330000000, -2.219494570000000, -0.737962010000000 ] - [ 0.125108580000000, -0.706578830000000, -1.809456460000000 ]- # 3 (O) - [ -2.139643120000000, 0.123237930000000, 0.126498380000000 ] - [ 0.218519330000000, -2.219494570000000, 0.737962010000000 ] - [ 0.125108580000000, 0.706578830000000, -1.809456460000000 ]- # 4 (O) - [ -2.139643120000000, -0.123237930000000, 0.126498380000000 ] - [ -0.218519330000000, -2.219494570000000, -0.737962010000000 ] - [ 0.125108580000000, -0.706578830000000, -1.809456460000000 ]- # 5 (O) - [ -3.310213700000000, -0.000000000000000, 0.567287780000000 ] - [ 0.000000000000000, -1.213488210000000, -0.000000000000000 ] - [ 0.521183450000000, 0.000000000000000, -1.425782340000000 ]- # 6 (O) - [ -1.655911170000000, -0.000000000000000, -0.648777040000000 ] - [ -0.000000000000000, -2.105010680000000, 0.000000000000000 ] - [ -0.577085150000000, -0.000000000000000, -2.529550700000000 ]- # 7 (O) - [ -1.655911170000000, -0.000000000000000, -0.648777040000000 ] - [ -0.000000000000000, -2.105010680000000, 0.000000000000000 ] - [ -0.577085150000000, -0.000000000000000, -2.529550700000000 ]- # 8 (Si) - [ 3.576479550000000, 0.000000000000000, -0.038878970000000 ] - [ -0.000000000000000, 3.248495430000001, 0.000000000000000 ] - [ -0.102856270000000, 0.000000000000000, 3.591475740000000 ]- # 9 (Si) - [ 3.576479550000000, 0.000000000000000, -0.038878970000000 ] - [ -0.000000000000000, 3.248495430000001, 0.000000000000000 ] - [ -0.102856270000000, 0.000000000000000, 3.591475740000001 ]- # 10 (Y) - [ 4.013824700000000, 0.000000000000000, 0.151015350000000 ] - [ -0.000000000000000, 3.902248500000000, -0.000000000000000 ] - [ 0.169132540000000, -0.000000000000000, 3.269879060000001 ]- # 11 (Y) - [ 4.013824700000000, 0.000000000000000, 0.151015350000000 ] - [ -0.000000000000000, 3.902248500000001, -0.000000000000000 ] - [ 0.169132540000000, -0.000000000000000, 3.269879060000001 ]dielectric_constant: - [ 3.372827640000000, 0.000000000000000, 0.049553250000000 ] - [ 0.000000000000000, 3.315621610000000, 0.000000000000000 ] - [ 0.049554130000000, 0.000000000000000, 3.143494930000000 ]displacements:- atom: 1 displacement: [ 0.0099999971477837, 0.0000000000000000, 0.0000075527689402 ] forces: - [ -0.1099393400000000, -0.0181165700000000, 0.0267884300000000 ] - [ 0.0029156400000000, -0.0005294800000000, 0.0007064000000000 ] - [ -0.0021723900000000, 0.0004444800000000, -0.0010139000000000 ] - [ 0.0019325600000000, -0.0004214300000000, 0.0008917900000000 ] - 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