# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8aa82f1b-2bae-41f7-9475-8686acde8e43/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 Li2SiO3 / Cmc2_1 (36) / materials id 5012](https://mdr.nims.go.jp/datasets/8c72a6f0-c3e5-49cf-abbf-0f8f9dda0636) ## 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: "Cmc2_1" number: 36 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, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 4.688891530000000, -2.687033040000000, 0.000000000000000 ] # a - [ 4.688891530000000, 2.687033040000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.659745920000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.516657920000000, 0.830685200000000, 0.995878170000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.483342080000000, 0.169314800000000, 0.495878170000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.830685200000000, 0.516657920000000, 0.495878170000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.169314800000000, 0.483342080000000, 0.995878170000000 ] mass: 6.941000 - symbol: O # 5 coordinates: [ 0.117296240000000, 0.882703760000000, 0.141265150000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.164667620000000, 0.543490440000000, 0.581883630000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.456509560000000, 0.835332380000000, 0.581883630000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.882703760000000, 0.117296240000000, 0.641265150000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.543490440000000, 0.164667620000000, 0.081883630000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.835332380000000, 0.456509560000000, 0.081883630000000 ] mass: 15.999400 - symbol: Si # 11 coordinates: [ 0.172511890000000, 0.827488110000000, 0.498411240000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.827488110000000, 0.172511890000000, 0.998411240000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ 0.106635011025730, -0.186078843302946, 0.000000000000000 ] # a* - [ 0.106635011025730, 0.186078843302946, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.214603975660544 ] # c*unit_cell: lattice: - [ 9.377783060000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.374066080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.659745920000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.673671560000000, 0.157013640000000, 0.995878170000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.826328440000000, 0.342986360000000, 0.495878170000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.673671560000000, 0.842986360000000, 0.495878170000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.826328440000000, 0.657013640000000, 0.995878170000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.173671560000000, 0.657013640000000, 0.995878170000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.326328440000000, 0.842986360000000, 0.495878170000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 7 coordinates: [ 0.173671560000000, 0.342986360000000, 0.495878170000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 8 coordinates: [ 0.326328440000000, 0.157013640000000, 0.995878170000000 ] mass: 6.941000 reduced_to: 4 - symbol: O # 9 coordinates: [ 0.500000000000000, 0.382703760000000, 0.141265150000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.854079030000000, 0.689411410000000, 0.581883630000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.645920970000000, 0.189411410000000, 0.581883630000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.617296240000000, 0.641265150000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.854079030000000, 0.310588590000000, 0.081883630000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.645920970000000, 0.810588590000000, 0.081883630000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.882703760000000, 0.141265150000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 16 coordinates: [ 0.354079030000000, 0.189411410000000, 0.581883630000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 17 coordinates: [ 0.145920970000000, 0.689411410000000, 0.581883630000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 18 coordinates: [ 0.000000000000000, 0.117296240000000, 0.641265150000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 19 coordinates: [ 0.354079030000000, 0.810588590000000, 0.081883630000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 20 coordinates: [ 0.145920970000000, 0.310588590000000, 0.081883630000000 ] mass: 15.999400 reduced_to: 14 - symbol: Si # 21 coordinates: [ 0.500000000000000, 0.327488110000000, 0.498411240000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.500000000000000, 0.672511890000000, 0.998411240000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.000000000000000, 0.827488110000000, 0.498411240000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 24 coordinates: [ 0.000000000000000, 0.172511890000000, 0.998411240000000 ] mass: 28.085500 reduced_to: 22supercell: lattice: - [ 9.377783060000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.748132160000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.979237760000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.673671560000000, 0.078506820000000, 0.331959390000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.673671560000000, 0.578506820000000, 0.331959390000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.673671560000000, 0.078506820000000, 0.665292723333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.673671560000000, 0.578506820000000, 0.665292723333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.673671560000000, 0.078506820000000, 0.998626056666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.673671560000000, 0.578506820000000, 0.998626056666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.826328440000000, 0.171493180000000, 0.165292723333333 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.826328440000000, 0.671493180000000, 0.165292723333333 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.826328440000000, 0.171493180000000, 0.498626056666667 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 10 coordinates: [ 0.826328440000000, 0.671493180000000, 0.498626056666667 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 11 coordinates: [ 0.826328440000000, 0.171493180000000, 0.831959390000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 12 coordinates: [ 0.826328440000000, 0.671493180000000, 0.831959390000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 13 coordinates: [ 0.673671560000000, 0.421493180000000, 0.165292723333333 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.673671560000000, 0.921493180000000, 0.165292723333333 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.673671560000000, 0.421493180000000, 0.498626056666667 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.673671560000000, 0.921493180000000, 0.498626056666667 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.673671560000000, 0.421493180000000, 0.831959390000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 18 coordinates: [ 0.673671560000000, 0.921493180000000, 0.831959390000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 19 coordinates: [ 0.826328440000000, 0.328506820000000, 0.331959390000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.826328440000000, 0.828506820000000, 0.331959390000000 ] mass: 6.941000 reduced_to: 19 - 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symbol: Li # 30 coordinates: [ 0.173671560000000, 0.828506820000000, 0.998626056666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 31 coordinates: [ 0.326328440000000, 0.421493180000000, 0.165292723333333 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 32 coordinates: [ 0.326328440000000, 0.921493180000000, 0.165292723333333 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 33 coordinates: [ 0.326328440000000, 0.421493180000000, 0.498626056666667 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 34 coordinates: [ 0.326328440000000, 0.921493180000000, 0.498626056666667 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 35 coordinates: [ 0.326328440000000, 0.421493180000000, 0.831959390000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 36 coordinates: [ 0.326328440000000, 0.921493180000000, 0.831959390000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 37 coordinates: [ 0.173671560000000, 0.171493180000000, 0.165292723333333 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 38 coordinates: [ 0.173671560000000, 0.671493180000000, 0.165292723333333 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 39 coordinates: [ 0.173671560000000, 0.171493180000000, 0.498626056666667 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 40 coordinates: [ 0.173671560000000, 0.671493180000000, 0.498626056666667 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 41 coordinates: [ 0.173671560000000, 0.171493180000000, 0.831959390000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 42 coordinates: [ 0.173671560000000, 0.671493180000000, 0.831959390000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 43 coordinates: [ 0.326328440000000, 0.078506820000000, 0.331959390000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 44 coordinates: [ 0.326328440000000, 0.578506820000000, 0.331959390000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 45 coordinates: [ 0.326328440000000, 0.078506820000000, 0.665292723333333 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 46 coordinates: [ 0.326328440000000, 0.578506820000000, 0.665292723333333 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 47 coordinates: [ 0.326328440000000, 0.078506820000000, 0.998626056666667 ] mass: 6.941000 reduced_to: 19 - 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symbol: O # 120 coordinates: [ 0.145920970000000, 0.655294295000000, 0.693961210000000 ] mass: 15.999400 reduced_to: 79 - symbol: Si # 121 coordinates: [ 0.500000000000000, 0.163744055000000, 0.166137080000000 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 122 coordinates: [ 0.500000000000000, 0.663744055000000, 0.166137080000000 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 123 coordinates: [ 0.500000000000000, 0.163744055000000, 0.499470413333333 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 124 coordinates: [ 0.500000000000000, 0.663744055000000, 0.499470413333333 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 125 coordinates: [ 0.500000000000000, 0.163744055000000, 0.832803746666667 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 126 coordinates: [ 0.500000000000000, 0.663744055000000, 0.832803746666667 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 127 coordinates: [ 0.500000000000000, 0.336255945000000, 0.332803746666667 ] mass: 28.085500 reduced_to: 127 - symbol: Si # 128 coordinates: [ 0.500000000000000, 0.836255945000000, 0.332803746666667 ] mass: 28.085500 reduced_to: 127 - symbol: Si # 129 coordinates: [ 0.500000000000000, 0.336255945000000, 0.666137080000000 ] mass: 28.085500 reduced_to: 127 - symbol: Si # 130 coordinates: [ 0.500000000000000, 0.836255945000000, 0.666137080000000 ] mass: 28.085500 reduced_to: 127 - symbol: Si # 131 coordinates: [ 0.500000000000000, 0.336255945000000, 0.999470413333333 ] mass: 28.085500 reduced_to: 127 - symbol: Si # 132 coordinates: [ 0.500000000000000, 0.836255945000000, 0.999470413333333 ] mass: 28.085500 reduced_to: 127 - symbol: Si # 133 coordinates: [ 0.000000000000000, 0.413744055000000, 0.166137080000000 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 134 coordinates: [ 0.000000000000000, 0.913744055000000, 0.166137080000000 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 135 coordinates: [ 0.000000000000000, 0.413744055000000, 0.499470413333333 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 136 coordinates: [ 0.000000000000000, 0.913744055000000, 0.499470413333333 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 137 coordinates: [ 0.000000000000000, 0.413744055000000, 0.832803746666667 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 138 coordinates: [ 0.000000000000000, 0.913744055000000, 0.832803746666667 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 139 coordinates: [ 0.000000000000000, 0.086255945000000, 0.332803746666667 ] mass: 28.085500 reduced_to: 127 - symbol: Si # 140 coordinates: [ 0.000000000000000, 0.586255945000000, 0.332803746666667 ] mass: 28.085500 reduced_to: 127 - symbol: Si # 141 coordinates: [ 0.000000000000000, 0.086255945000000, 0.666137080000000 ] mass: 28.085500 reduced_to: 127 - symbol: Si # 142 coordinates: [ 0.000000000000000, 0.586255945000000, 0.666137080000000 ] mass: 28.085500 reduced_to: 127 - symbol: Si # 143 coordinates: [ 0.000000000000000, 0.086255945000000, 0.999470413333333 ] mass: 28.085500 reduced_to: 127 - symbol: Si # 144 coordinates: [ 0.000000000000000, 0.586255945000000, 0.999470413333333 ] mass: 28.085500 reduced_to: 127born_effective_charge:- # 1 (Li) - [ 1.051495750000000, 0.067754430000000, 0.026721310000000 ] - [ -0.047939550000000, 1.018312260000000, -0.014114650000000 ] - 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