# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1930ff4c-f305-4c43-93c9-819734d6bc1c/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 / P2_13 (198) / materials id 8059](https://mdr.nims.go.jp/datasets/73608d94-10a7-4eab-bdca-664893fb5fc4) ## 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: "P2_13" number: 198 Hall_symbol: "P 2ac 2ab 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.176794200000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.176794200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.176794200000000 ] # c points: - symbol: O # 1 coordinates: [ 0.860402960000000, 0.340765230000000, 0.548187910000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.360402960000000, 0.159234770000000, 0.451812090000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.139597040000000, 0.840765230000000, 0.951812090000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.159234770000000, 0.451812090000000, 0.360402960000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.951812090000000, 0.139597040000000, 0.840765230000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.451812090000000, 0.360402960000000, 0.159234770000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.340765230000000, 0.548187910000000, 0.860402960000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.548187910000000, 0.860402960000000, 0.340765230000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.149047880000000, 0.149047880000000, 0.149047880000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.350952120000000, 0.850952120000000, 0.649047880000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.649047880000000, 0.350952120000000, 0.850952120000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.850952120000000, 0.649047880000000, 0.350952120000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.639597040000000, 0.659234770000000, 0.048187910000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.048187910000000, 0.639597040000000, 0.659234770000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.659234770000000, 0.048187910000000, 0.639597040000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.840765230000000, 0.951812090000000, 0.139597040000000 ] mass: 15.999400 - symbol: Si # 17 coordinates: [ 0.980409860000000, 0.519590140000000, 0.480409860000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.519590140000000, 0.480409860000000, 0.980409860000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.480409860000000, 0.980409860000000, 0.519590140000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.019590140000000, 0.019590140000000, 0.019590140000000 ] mass: 28.085500 - symbol: Si # 21 coordinates: [ 0.721309840000000, 0.778690160000000, 0.221309840000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.778690160000000, 0.221309840000000, 0.721309840000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.221309840000000, 0.721309840000000, 0.778690160000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.278690160000000, 0.278690160000000, 0.278690160000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ 0.139337979065918, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.139337979065918, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.139337979065918 ] # c*unit_cell: lattice: - [ 7.176794200000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.176794200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.176794200000000 ] # c points: - symbol: O # 1 coordinates: [ 0.860402960000000, 0.340765230000000, 0.548187910000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.360402960000000, 0.159234770000000, 0.451812090000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.139597040000000, 0.840765230000000, 0.951812090000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.159234770000000, 0.451812090000000, 0.360402960000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.951812090000000, 0.139597040000000, 0.840765230000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.451812090000000, 0.360402960000000, 0.159234770000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.340765230000000, 0.548187910000000, 0.860402960000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.548187910000000, 0.860402960000000, 0.340765230000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.149047880000000, 0.149047880000000, 0.149047880000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.350952120000000, 0.850952120000000, 0.649047880000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.649047880000000, 0.350952120000000, 0.850952120000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.850952120000000, 0.649047880000000, 0.350952120000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.639597040000000, 0.659234770000000, 0.048187910000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.048187910000000, 0.639597040000000, 0.659234770000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.659234770000000, 0.048187910000000, 0.639597040000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.840765230000000, 0.951812090000000, 0.139597040000000 ] mass: 15.999400 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.980409860000000, 0.519590140000000, 0.480409860000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.519590140000000, 0.480409860000000, 0.980409860000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.480409860000000, 0.980409860000000, 0.519590140000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.019590140000000, 0.019590140000000, 0.019590140000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.721309840000000, 0.778690160000000, 0.221309840000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.778690160000000, 0.221309840000000, 0.721309840000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.221309840000000, 0.721309840000000, 0.778690160000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.278690160000000, 0.278690160000000, 0.278690160000000 ] mass: 28.085500 reduced_to: 24supercell: lattice: - [ 7.176794200000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.176794200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.176794200000000 ] # c points: - symbol: O # 1 coordinates: [ 0.860402960000000, 0.340765230000000, 0.548187910000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.360402960000000, 0.159234770000000, 0.451812090000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.139597040000000, 0.840765230000000, 0.951812090000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.159234770000000, 0.451812090000000, 0.360402960000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.951812090000000, 0.139597040000000, 0.840765230000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.451812090000000, 0.360402960000000, 0.159234770000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.340765230000000, 0.548187910000000, 0.860402960000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.548187910000000, 0.860402960000000, 0.340765230000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.149047880000000, 0.149047880000000, 0.149047880000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.350952120000000, 0.850952120000000, 0.649047880000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.649047880000000, 0.350952120000000, 0.850952120000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.850952120000000, 0.649047880000000, 0.350952120000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.639597040000000, 0.659234770000000, 0.048187910000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.048187910000000, 0.639597040000000, 0.659234770000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.659234770000000, 0.048187910000000, 0.639597040000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.840765230000000, 0.951812090000000, 0.139597040000000 ] mass: 15.999400 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.980409860000000, 0.519590140000000, 0.480409860000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.519590140000000, 0.480409860000000, 0.980409860000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.480409860000000, 0.980409860000000, 0.519590140000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.019590140000000, 0.019590140000000, 0.019590140000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.721309840000000, 0.778690160000000, 0.221309840000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.778690160000000, 0.221309840000000, 0.721309840000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.221309840000000, 0.721309840000000, 0.778690160000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.278690160000000, 0.278690160000000, 0.278690160000000 ] mass: 28.085500 reduced_to: 24born_effective_charge:- # 1 (O) - [ -1.482810510000000, -0.697330010000000, 0.514051700000000 ] - [ -0.559017930000000, -1.857042590000000, 0.642038450000000 ] - [ 0.493549240000000, 0.702746380000000, -1.635561940000000 ]- # 2 (O) - [ -1.482810510000000, 0.697330010000000, -0.514051700000000 ] - [ 0.559017930000000, -1.857042590000000, 0.642038450000000 ] - [ -0.493549240000000, 0.702746380000000, -1.635561940000000 ]- # 3 (O) - [ -1.482810510000000, 0.697330010000000, 0.514051700000000 ] - [ 0.559017930000000, -1.857042590000000, -0.642038450000000 ] - [ 0.493549240000000, -0.702746380000000, -1.635561940000000 ]- # 4 (O) - [ -1.857042590000000, 0.642038450000000, 0.559017930000000 ] - [ 0.702746380000000, -1.635561940000000, -0.493549240000000 ] - [ 0.697330010000000, -0.514051700000000, -1.482810510000000 ]- # 5 (O) - [ -1.635561940000000, 0.493549240000000, -0.702746380000000 ] - [ 0.514051700000000, -1.482810510000000, 0.697330010000000 ] - [ -0.642038450000000, 0.559017930000000, -1.857042590000000 ]- # 6 (O) - [ -1.635561940000000, -0.493549240000000, 0.702746380000000 ] - [ -0.514051700000000, -1.482810510000000, 0.697330010000000 ] - [ 0.642038450000000, 0.559017930000000, -1.857042590000000 ]- # 7 (O) - [ -1.857042590000000, 0.642038450000000, -0.559017930000000 ] - [ 0.702746380000000, -1.635561940000000, 0.493549240000000 ] - [ -0.697330010000000, 0.514051700000000, -1.482810510000000 ]- # 8 (O) - [ -1.635561940000000, 0.493549240000000, 0.702746380000000 ] - [ 0.514051700000000, -1.482810510000000, -0.697330010000000 ] - [ 0.642038450000000, -0.559017930000000, -1.857042590000000 ]- # 9 (O) - [ -1.727147010000000, -0.687755710000000, -0.755567300000000 ] - [ -0.755567300000000, -1.727147010000000, -0.687755710000000 ] - [ -0.687755710000000, -0.755567300000000, -1.727147010000000 ]- # 10 (O) - [ -1.727147010000000, -0.687755710000000, 0.755567300000000 ] - [ -0.755567300000000, -1.727147010000000, 0.687755710000000 ] - [ 0.687755710000000, 0.755567300000000, -1.727147010000000 ]- # 11 (O) - [ -1.727147010000000, 0.687755710000000, 0.755567300000000 ] - [ 0.755567300000000, -1.727147010000000, -0.687755710000000 ] - [ 0.687755710000000, -0.755567300000000, -1.727147010000000 ]- # 12 (O) - [ -1.727147010000000, 0.687755710000000, -0.755567300000000 ] - [ 0.755567300000000, -1.727147010000000, 0.687755710000000 ] - [ -0.687755710000000, 0.755567300000000, -1.727147010000000 ]- # 13 (O) - [ -1.482810510000000, -0.697330010000000, -0.514051700000000 ] - [ -0.559017930000000, -1.857042590000000, -0.642038450000000 ] - [ -0.493549240000000, -0.702746380000000, -1.635561940000000 ]- # 14 (O) - [ -1.635561940000000, -0.493549240000000, -0.702746380000000 ] - [ -0.514051700000000, -1.482810510000000, -0.697330010000000 ] - [ -0.642038450000000, -0.559017930000000, -1.857042590000000 ]- # 15 (O) - [ -1.857042590000000, -0.642038450000000, -0.559017930000000 ] - [ -0.702746380000000, -1.635561940000000, -0.493549240000000 ] - [ -0.697330010000000, -0.514051700000000, -1.482810510000000 ]- # 16 (O) - [ -1.857042590000000, -0.642038450000000, 0.559017930000000 ] - [ -0.702746380000000, -1.635561940000000, 0.493549240000000 ] - [ 0.697330010000000, 0.514051700000000, -1.482810510000000 ]- # 17 (Si) - [ 3.344763160000000, 0.094281530000000, 0.305477160000000 ] - [ -0.305477160000000, 3.344763160000000, 0.094281530000000 ] - [ -0.094281530000000, -0.305477160000000, 3.344763160000000 ]- # 18 (Si) - [ 3.344763160000000, 0.094281530000000, -0.305477160000000 ] - [ -0.305477160000000, 3.344763160000000, -0.094281530000000 ] - [ 0.094281530000000, 0.305477160000000, 3.344763160000000 ]- # 19 (Si) - [ 3.344763160000000, -0.094281530000000, -0.305477160000000 ] - [ 0.305477160000000, 3.344763160000000, 0.094281530000000 ] - [ 0.094281530000000, -0.305477160000000, 3.344763160000000 ]- # 20 (Si) - [ 3.344763160000000, -0.094281530000000, 0.305477160000000 ] - [ 0.305477160000000, 3.344763160000000, -0.094281530000000 ] - [ -0.094281530000000, 0.305477160000000, 3.344763160000000 ]- # 21 (Si) - [ 3.357798880000000, 0.198007730000000, 0.178241590000000 ] - [ -0.178241590000000, 3.357798880000000, 0.198007730000000 ] - [ -0.198007730000000, -0.178241590000000, 3.357798880000000 ]- # 22 (Si) - [ 3.357798880000000, 0.198007730000000, -0.178241590000000 ] - [ -0.178241590000000, 3.357798880000000, -0.198007730000000 ] - [ 0.198007730000000, 0.178241590000000, 3.357798880000000 ]- # 23 (Si) - [ 3.357798880000000, -0.198007730000000, -0.178241590000000 ] - [ 0.178241590000000, 3.357798880000000, 0.198007730000000 ] - [ 0.198007730000000, -0.178241590000000, 3.357798880000000 ]- # 24 (Si) - [ 3.357798880000000, -0.198007730000000, 0.178241590000000 ] - [ 0.178241590000000, 3.357798880000000, -0.198007730000000 ] - [ -0.198007730000000, 0.178241590000000, 3.357798880000000 ]dielectric_constant: - [ 2.210386330000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.210386330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.210386330000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1728311300000000, -0.1824968800000000, 0.1313088300000000 ] - [ 0.0059298400000000, -0.0027073600000000, 0.0025659500000000 ] - [ 0.0004228100000000, 0.0007864700000000, 0.0012672100000000 ] - [ 0.0221073300000000, 0.0046881800000000, -0.0179509700000000 ] - [ -0.0056125300000000, -0.0029314800000000, 0.0031346900000000 ] - [ 0.0068467600000000, -0.0004452200000000, -0.0045624000000000 ] - [ 0.0046682300000000, -0.0022396800000000, 0.0013376600000000 ] - [ 0.0002400800000000, 0.0013336900000000, 0.0012628900000000 ] - [ 0.0000686500000000, -0.0021995200000000, -0.0019620500000000 ] - [ 0.0061874300000000, 0.0034638400000000, -0.0010129300000000 ] - [ 0.0119653300000000, -0.0042363400000000, -0.0235045300000000 ] - [ -0.0076336600000000, 0.0019794200000000, -0.0010109500000000 ] - [ -0.0003954000000000, -0.0016180600000000, -0.0020678900000000 ] - [ 0.0085188300000000, 0.0178829800000000, 0.0079069700000000 ] - [ 0.0126022600000000, 0.0195655600000000, -0.0029404700000000 ] - [ -0.0022213700000000, -0.0001602500000000, 0.0004322400000000 ] - [ 0.0938301100000000, 0.0941424600000000, -0.0369036800000000 ] - [ -0.0104103900000000, 0.0083408000000000, 0.0074725200000000 ] - [ -0.0133840600000000, -0.0041866700000000, -0.0071120800000000 ] - [ 0.0027488000000000, -0.0004840100000000, 0.0008599000000000 ] - [ 0.0038619200000000, -0.0010256500000000, 0.0014188500000000 ] - [ 0.0574727100000000, 0.0428424300000000, -0.0602076400000000 ] - [ -0.0111187300000000, -0.0030375300000000, -0.0053775100000000 ] - [ -0.0138638100000000, 0.0127428100000000, 0.0056453800000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1714499900000000, 0.1788128000000000, -0.1312765800000000 ] - [ -0.0058624500000000, 0.0034264000000000, -0.0023628600000000 ] - [ -0.0005039400000000, -0.0015086800000000, -0.0010568600000000 ] - [ -0.0210700900000000, -0.0043418200000000, 0.0177126800000000 ] - [ 0.0057623500000000, 0.0029609100000000, -0.0040100200000000 ] - [ -0.0066167100000000, 0.0004985500000000, 0.0052991500000000 ] - [ -0.0054096900000000, 0.0020532800000000, -0.0012738800000000 ] - [ -0.0004323700000000, -0.0012777900000000, -0.0020187300000000 ] - [ -0.0001347900000000, 0.0021379400000000, 0.0018954900000000 ] - [ -0.0061636900000000, -0.0034363500000000, 0.0009888200000000 ] - [ -0.0120065100000000, 0.0042661200000000, 0.0237486100000000 ] - [ 0.0076457700000000, -0.0020624700000000, 0.0010960800000000 ] - [ 0.0003467600000000, 0.0023780300000000, 0.0018701900000000 ] - [ -0.0087495600000000, -0.0177785800000000, -0.0071156000000000 ] - [ -0.0118746300000000, -0.0199700900000000, 0.0029485700000000 ] - [ 0.0014934900000000, 0.0003563900000000, -0.0005125500000000 ] - [ -0.0926879600000000, -0.0905625400000000, 0.0355203600000000 ] - [ 0.0102421300000000, -0.0081910400000000, -0.0073191600000000 ] - [ 0.0135040500000000, 0.0043579400000000, 0.0069531600000000 ] - [ -0.0028535900000000, 0.0003071000000000, -0.0009390000000000 ] - [ -0.0038282500000000, 0.0009547400000000, -0.0013568700000000 ] - [ -0.0572100700000000, -0.0437309100000000, 0.0615924300000000 ] - [ 0.0112081600000000, 0.0030931300000000, 0.0052833200000000 ] - [ 0.0137515900000000, -0.0127430500000000, -0.0056667500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.1830655100000000, -0.3230850800000000, 0.1946642500000000 ] - [ 0.0030961900000000, -0.0021725500000000, 0.0031254000000000 ] - [ -0.0011793500000000, 0.0048911600000000, 0.0020431700000000 ] - [ 0.0131075500000000, -0.0060105800000000, -0.0074771900000000 ] - [ -0.0076140500000000, 0.0122376600000000, -0.0256956300000000 ] - [ 0.0018411200000000, -0.0018285900000000, -0.0011259300000000 ] - [ 0.0028867300000000, -0.0015884300000000, 0.0016826200000000 ] - [ -0.0020937600000000, 0.0050779600000000, 0.0028569200000000 ] - [ -0.0024137800000000, -0.0019100700000000, -0.0027155100000000 ] - [ 0.0078927300000000, 0.0069680600000000, -0.0014023900000000 ] - [ 0.0039159200000000, -0.0093547100000000, -0.0053512900000000 ] - [ -0.0061424600000000, 0.0274001500000000, -0.0231864700000000 ] - [ -0.0020417500000000, -0.0002421300000000, -0.0028560800000000 ] - [ 0.0226031500000000, 0.0216907500000000, 0.0131685400000000 ] - [ 0.0256177400000000, 0.0235270800000000, -0.0035300800000000 ] - [ 0.0011206300000000, 0.0074231100000000, -0.0049825100000000 ] - [ 0.0970970200000000, 0.1700563100000000, -0.0553349400000000 ] - [ -0.0030186600000000, 0.0053601800000000, 0.0032071300000000 ] - [ -0.0144766200000000, -0.0092225100000000, -0.0110081600000000 ] - [ 0.0046517200000000, -0.0099055000000000, 0.0091189100000000 ] - [ 0.0117817000000000, -0.0137372700000000, 0.0088769900000000 ] - [ 0.0422357100000000, 0.0901376000000000, -0.0868915600000000 ] - [ -0.0121753100000000, -0.0076746600000000, -0.0085065400000000 ] - [ -0.0036266500000000, 0.0119620700000000, 0.0013203500000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.1783453800000000, 0.3160005800000000, -0.1948408600000000 ] - [ -0.0030391900000000, 0.0029387700000000, -0.0029331400000000 ] - [ 0.0011163700000000, -0.0056183000000000, -0.0018223900000000 ] - [ -0.0123307200000000, 0.0061235000000000, 0.0075436000000000 ] - [ 0.0078322000000000, -0.0122409200000000, 0.0250800700000000 ] - [ -0.0015958600000000, 0.0018814400000000, 0.0018473400000000 ] - [ -0.0035838900000000, 0.0013546800000000, -0.0015998500000000 ] - [ 0.0018684100000000, -0.0050051900000000, -0.0036134500000000 ] - [ 0.0023872900000000, 0.0018848600000000, 0.0026848200000000 ] - [ -0.0078526300000000, -0.0069325700000000, 0.0013718600000000 ] - [ -0.0037627700000000, 0.0093640200000000, 0.0051516500000000 ] - [ 0.0061505700000000, -0.0270458700000000, 0.0228492600000000 ] - [ 0.0019563500000000, 0.0009486700000000, 0.0026123700000000 ] - [ -0.0224970400000000, -0.0214873400000000, -0.0122709500000000 ] - [ -0.0251609200000000, -0.0239982200000000, 0.0036106100000000 ] - [ -0.0018506000000000, -0.0071967200000000, 0.0048800500000000 ] - [ -0.0905100500000000, -0.1628734900000000, 0.0516819300000000 ] - [ 0.0027975700000000, -0.0050762800000000, -0.0030047400000000 ] - [ 0.0146393900000000, 0.0093361300000000, 0.0108804000000000 ] - [ -0.0047975700000000, 0.0097109300000000, -0.0092193500000000 ] - [ -0.0116196000000000, 0.0136146200000000, -0.0087243200000000 ] - [ -0.0442306000000000, -0.0913700200000000, 0.0908538800000000 ] - [ 0.0122102300000000, 0.0077570700000000, 0.0083694300000000 ] - [ 0.0035277000000000, -0.0120703400000000, -0.0013882100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.1332366200000000, 0.1971212400000000, -0.2554738300000000 ] - [ -0.0024395100000000, 0.0034043800000000, -0.0021276300000000 ] - [ 0.0011409900000000, -0.0023293300000000, 0.0017137400000000 ] - [ -0.0221079300000000, -0.0031549300000000, 0.0086906500000000 ] - [ 0.0081187700000000, -0.0199688100000000, 0.0235518500000000 ] - [ -0.0042157400000000, 0.0002894000000000, 0.0077078500000000 ] - [ -0.0023763200000000, 0.0016336400000000, 0.0003560900000000 ] - [ 0.0016061300000000, -0.0021192100000000, -0.0018409900000000 ] - [ 0.0015332900000000, 0.0031481700000000, 0.0056235100000000 ] - [ -0.0003794700000000, -0.0002767900000000, -0.0013783800000000 ] - [ -0.0216872400000000, 0.0050103500000000, 0.0233172700000000 ] - [ 0.0049321700000000, -0.0252851500000000, 0.0127739100000000 ] - [ 0.0019412900000000, 0.0031184700000000, 0.0048535900000000 ] - [ 0.0031220900000000, 0.0044024500000000, -0.0057527700000000 ] - [ -0.0073716000000000, -0.0080881700000000, -0.0057445400000000 ] - [ -0.0020908500000000, -0.0042281800000000, 0.0067147300000000 ] - [ -0.0360280100000000, -0.0508416000000000, 0.0495708000000000 ] - [ 0.0078472600000000, -0.0100587900000000, -0.0129104200000000 ] - [ 0.0046991600000000, 0.0010424200000000, 0.0080514700000000 ] - [ -0.0040539000000000, 0.0049533900000000, -0.0154697400000000 ] - [ -0.0090036000000000, 0.0072584500000000, -0.0102218600000000 ] - [ -0.0649134900000000, -0.0943496900000000, 0.1636541100000000 ] - [ -0.0000825600000000, 0.0006933400000000, 0.0011399200000000 ] - [ 0.0085724400000000, -0.0113750500000000, -0.0067993400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.1294089300000000, -0.1923784400000000, 0.2480287300000000 ] - [ 0.0024899500000000, -0.0026544500000000, 0.0023386200000000 ] - [ -0.0011825700000000, 0.0015369700000000, -0.0015316300000000 ] - [ 0.0229839600000000, 0.0034343900000000, -0.0085764900000000 ] - [ -0.0077942300000000, 0.0195742500000000, -0.0239828100000000 ] - [ 0.0044023600000000, -0.0002272700000000, -0.0069120300000000 ] - [ 0.0015871300000000, -0.0017937800000000, -0.0003199000000000 ] - [ -0.0018187000000000, 0.0021744100000000, 0.0011022600000000 ] - [ -0.0015460200000000, -0.0031714400000000, -0.0056245700000000 ] - [ 0.0003718000000000, 0.0002796600000000, 0.0013548200000000 ] - [ 0.0212927500000000, -0.0049512400000000, -0.0229530600000000 ] - [ -0.0048832400000000, 0.0254201800000000, -0.0127053300000000 ] - [ -0.0019969000000000, -0.0023499500000000, -0.0050368200000000 ] - [ -0.0034740200000000, -0.0046311200000000, 0.0063772600000000 ] - [ 0.0080792500000000, 0.0078256400000000, 0.0056281900000000 ] - [ 0.0013460400000000, 0.0043909800000000, -0.0067525000000000 ] - [ 0.0366903600000000, 0.0514559500000000, -0.0489876600000000 ] - [ -0.0079280900000000, 0.0101291800000000, 0.0129991400000000 ] - [ -0.0045357700000000, -0.0008723100000000, -0.0082046900000000 ] - [ 0.0038553900000000, -0.0050411200000000, 0.0152680600000000 ] - [ 0.0090638100000000, -0.0072920500000000, 0.0102556500000000 ] - [ 0.0607621100000000, 0.0884700700000000, -0.1573363100000000 ] - [ 0.0002734200000000, -0.0005774800000000, -0.0011101500000000 ] - [ -0.0086298400000000, 0.0112489600000000, 0.0066812200000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001476700000000, -0.0027610200000000, 0.0014346300000000 ] - [ 0.0120243000000000, -0.0034611500000000, 0.0216987800000000 ] - [ -0.0076501500000000, 0.0058386200000000, 0.0050594200000000 ] - [ -0.0090052700000000, 0.0050210200000000, 0.0042394900000000 ] - [ 0.0128497700000000, -0.0010968300000000, 0.0225504900000000 ] - [ 0.0233975400000000, 0.0238362800000000, -0.0048765500000000 ] - [ -0.0022829900000000, 0.0030738000000000, -0.0021451600000000 ] - [ 0.0055139800000000, -0.0018981500000000, -0.0030589000000000 ] - [ -0.2533852000000000, -0.2071579400000000, -0.2071644300000000 ] - [ -0.0012779900000000, -0.0020635800000000, 0.0023025700000000 ] - [ 0.0056146600000000, -0.0022935000000000, -0.0030370000000000 ] - [ -0.0004744200000000, 0.0030136400000000, -0.0020428700000000 ] - [ 0.0061455200000000, 0.0082442800000000, 0.0002656400000000 ] - [ -0.0014607600000000, 0.0009716000000000, 0.0017597600000000 ] - [ 0.0073251000000000, 0.0001757600000000, 0.0034219100000000 ] - [ 0.0266784500000000, 0.0252781100000000, -0.0020672500000000 ] - [ 0.0069478700000000, -0.0006053800000000, -0.0015824700000000 ] - [ -0.0081345600000000, -0.0094777500000000, 0.0154497000000000 ] - [ -0.0096655200000000, 0.0123343300000000, -0.0047303900000000 ] - [ 0.1029153400000000, 0.0754115900000000, 0.0763605100000000 ] - [ -0.0125932900000000, -0.0131830900000000, 0.0071179300000000 ] - [ -0.0140636700000000, 0.0060275000000000, -0.0058930800000000 ] - [ 0.0054119900000000, -0.0035268800000000, -0.0039908000000000 ] - [ 0.1050216200000000, 0.0782987400000000, 0.0789280500000000 ]- atom: 9 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000560200000000, 0.0020383200000000, -0.0016444500000000 ] - [ -0.0119511900000000, 0.0042224000000000, -0.0212780200000000 ] - [ 0.0076307100000000, -0.0064521400000000, -0.0047537400000000 ] - [ 0.0097196500000000, -0.0049385100000000, -0.0042635200000000 ] - [ -0.0126282700000000, 0.0010103000000000, -0.0234823900000000 ] - [ -0.0228649100000000, -0.0234248100000000, 0.0056344200000000 ] - [ 0.0015137400000000, -0.0032463800000000, 0.0021903200000000 ] - [ -0.0057316600000000, 0.0019573900000000, 0.0023374400000000 ] - [ 0.2532638800000000, 0.2071498500000000, 0.2071421800000000 ] - [ 0.0012887600000000, 0.0020808300000000, -0.0023145100000000 ] - [ -0.0056309000000000, 0.0023211000000000, 0.0030449300000000 ] - [ 0.0005427800000000, -0.0030712100000000, 0.0021013700000000 ] - [ -0.0062053900000000, -0.0075011800000000, -0.0004852400000000 ] - [ 0.0012782500000000, -0.0010307000000000, -0.0010150100000000 ] - [ -0.0065712600000000, -0.0003799800000000, -0.0034793900000000 ] - [ -0.0277619200000000, -0.0254359600000000, 0.0019747700000000 ] - [ -0.0068973300000000, 0.0004752100000000, 0.0017467900000000 ] - [ 0.0080076200000000, 0.0096010000000000, -0.0152346700000000 ] - [ 0.0098299800000000, -0.0121774500000000, 0.0045612400000000 ] - [ -0.1049905200000000, -0.0792308200000000, -0.0801619800000000 ] - [ 0.0126892000000000, 0.0131448200000000, -0.0070818300000000 ] - [ 0.0139729500000000, -0.0059366500000000, 0.0059904300000000 ] - [ -0.0052602100000000, 0.0035740600000000, 0.0038617300000000 ] - [ -0.1031878900000000, -0.0747495100000000, -0.0753908700000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0927508400000000, 0.0916252000000000, -0.0357993400000000 ] - [ -0.0134161400000000, 0.0149541200000000, -0.0045086300000000 ] - [ 0.0027854100000000, -0.0050796800000000, -0.0038298700000000 ] - [ 0.1706276500000000, -0.0529558700000000, -0.0955500100000000 ] - [ 0.0082273000000000, -0.0070638200000000, 0.0105776100000000 ] - [ -0.0152207800000000, -0.0008718000000000, 0.0095440700000000 ] - [ -0.0096315400000000, 0.0008461800000000, -0.0042492500000000 ] - [ -0.0130779900000000, 0.0074166900000000, 0.0027428300000000 ] - [ 0.0069157700000000, 0.0153302800000000, 0.0122517100000000 ] - [ -0.0080346100000000, -0.0046341000000000, 0.0005096100000000 ] - [ -0.0097730200000000, 0.0016896000000000, 0.0095440800000000 ] - [ 0.1029830100000000, -0.0765694500000000, 0.0756253900000000 ] - [ -0.0103770700000000, -0.0025469100000000, -0.0079983400000000 ] - [ 0.0488564800000000, 0.0362796500000000, 0.0540005100000000 ] - [ -0.0094657100000000, -0.0051144000000000, -0.0004319100000000 ] - [ 0.0048449000000000, 0.0102091400000000, -0.0083111600000000 ] - [ -0.4737559900000000, 0.0069662700000000, -0.0008256900000000 ] - [ 0.0204333500000000, 0.0031165000000000, -0.0046103100000000 ] - [ 0.0204143900000000, -0.0046126300000000, -0.0015530900000000 ] - [ -0.0207896600000000, -0.0015888000000000, -0.0031101600000000 ] - [ 0.0305756800000000, -0.0259116400000000, 0.0261295100000000 ] - [ 0.0146933200000000, 0.0233029400000000, -0.0272372200000000 ] - [ 0.0206958400000000, 0.0165960000000000, 0.0220137100000000 ] - [ 0.0387385600000000, -0.0413834600000000, -0.0249240500000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0937611400000000, -0.0959054000000000, 0.0369211200000000 ] - [ 0.0134680000000000, -0.0141590500000000, 0.0047263300000000 ] - [ -0.0028180600000000, 0.0043666000000000, 0.0040786300000000 ] - [ -0.1622992300000000, 0.0493975000000000, 0.0892328100000000 ] - [ -0.0080234600000000, 0.0070007000000000, -0.0113064600000000 ] - [ 0.0155150100000000, 0.0009310100000000, -0.0087919300000000 ] - [ 0.0089275800000000, -0.0010662800000000, 0.0042957900000000 ] - [ 0.0128285900000000, -0.0073745400000000, -0.0034721700000000 ] - [ -0.0069315600000000, -0.0153476300000000, -0.0122571200000000 ] - [ 0.0081044300000000, 0.0046578000000000, -0.0005720700000000 ] - [ 0.0097181500000000, -0.0016391100000000, -0.0095327800000000 ] - [ -0.1049084600000000, 0.0799433800000000, -0.0790092000000000 ] - [ 0.0102722500000000, 0.0032733300000000, 0.0077736300000000 ] - [ -0.0496865300000000, -0.0361262800000000, -0.0529476300000000 ] - [ 0.0101498400000000, 0.0048747600000000, 0.0003632800000000 ] - [ -0.0055915600000000, -0.0099755700000000, 0.0082191800000000 ] - [ 0.4698169700000000, -0.0033666400000000, 0.0093411300000000 ] - [ -0.0205782300000000, -0.0029481800000000, 0.0047652500000000 ] - [ -0.0202372700000000, 0.0047649500000000, 0.0014425400000000 ] - [ 0.0206094800000000, 0.0014084500000000, 0.0029548600000000 ] - [ -0.0304240800000000, 0.0260121300000000, -0.0262411900000000 ] - [ -0.0146787100000000, -0.0233928900000000, 0.0274174000000000 ] - [ -0.0207667700000000, -0.0164362900000000, -0.0219641100000000 ] - [ -0.0387052200000000, 0.0411072400000000, 0.0245627400000000 ]- atom: 21 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0038840800000000, 0.0113120200000000, -0.0091256700000000 ] - [ -0.0111504600000000, 0.0125785100000000, 0.0002755800000000 ] - [ -0.0138299000000000, 0.0031876100000000, 0.0087410700000000 ] - [ -0.0132928600000000, 0.0073921900000000, 0.0010134800000000 ] - [ 0.0012476600000000, -0.0053578200000000, 0.0080460000000000 ] - [ -0.0066541500000000, -0.0056308900000000, 0.0017461000000000 ] - [ -0.0081084100000000, 0.0005478400000000, -0.0030313700000000 ] - [ 0.1571187900000000, -0.0588561000000000, -0.0862885700000000 ] - [ -0.0126354300000000, -0.0059688200000000, -0.0035612100000000 ] - [ -0.0140217200000000, -0.0039224600000000, 0.0131607400000000 ] - [ 0.0053196300000000, -0.0071072300000000, -0.0059817600000000 ] - [ 0.1050922600000000, -0.0788458600000000, 0.0782267600000000 ] - [ 0.0575171100000000, 0.0432918000000000, 0.0622057900000000 ] - [ -0.0103180100000000, -0.0014059600000000, -0.0084160900000000 ] - [ 0.0123780600000000, 0.0111878100000000, 0.0126964100000000 ] - [ 0.0909700300000000, 0.0932607900000000, -0.0441485300000000 ] - [ 0.0305437500000000, -0.0263525700000000, 0.0261253300000000 ] - [ 0.0146834100000000, 0.0247708700000000, 0.0165386800000000 ] - [ 0.0207641300000000, -0.0271668600000000, -0.0412016100000000 ] - [ 0.0385964000000000, 0.0220511900000000, -0.0234963500000000 ] - [ -0.4696746700000000, -0.0009614900000000, -0.0042867100000000 ] - [ -0.0194307100000000, -0.0043698900000000, 0.0016307600000000 ] - [ 0.0210027300000000, 0.0015945600000000, -0.0052566800000000 ] - [ 0.0199982700000000, -0.0052292600000000, 0.0043878600000000 ]- atom: 21 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0038079200000000, -0.0120865200000000, 0.0089418400000000 ] - [ 0.0111736900000000, -0.0118038900000000, -0.0000805300000000 ] - [ 0.0137782000000000, -0.0039652700000000, -0.0084644400000000 ] - [ 0.0140551200000000, -0.0071592000000000, -0.0009657500000000 ] - [ -0.0010056600000000, 0.0052998100000000, -0.0088268200000000 ] - [ 0.0068278300000000, 0.0056822300000000, -0.0009619400000000 ] - [ 0.0073217600000000, -0.0007241900000000, 0.0031004700000000 ] - [ -0.1638718400000000, 0.0630054400000000, 0.0915111700000000 ] - [ 0.0126406300000000, 0.0059169400000000, 0.0035445400000000 ] - [ 0.0140090900000000, 0.0039338700000000, -0.0131644600000000 ] - [ -0.0053529200000000, 0.0070878900000000, 0.0059797800000000 ] - [ -0.1031062900000000, 0.0754637000000000, -0.0748143200000000 ] - [ -0.0571565600000000, -0.0431544300000000, -0.0634048500000000 ] - [ 0.0101606000000000, 0.0013676200000000, 0.0091817200000000 ] - [ -0.0116523100000000, -0.0114287000000000, -0.0127873900000000 ] - [ -0.0905167800000000, -0.0894976600000000, 0.0424321400000000 ] - [ -0.0304528600000000, 0.0260171800000000, -0.0257922600000000 ] - [ -0.0146922800000000, -0.0247097800000000, -0.0164898800000000 ] - [ -0.0206954100000000, 0.0274912200000000, 0.0412869800000000 ] - [ -0.0388503600000000, -0.0219298500000000, 0.0231971400000000 ] - [ 0.4727927400000000, -0.0028486600000000, -0.0025511300000000 ] - [ 0.0193615800000000, 0.0044718500000000, -0.0015346500000000 ] - [ -0.0209008600000000, -0.0015712800000000, 0.0051164400000000 ] - [ -0.0200591900000000, 0.0051416700000000, -0.0044537900000000 ]