# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/38439717-5171-4c07-bb77-b38f14fccf48/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 CdSnO3 / Pnma (62) / materials id 849371](https://mdr.nims.go.jp/datasets/fd6865a5-dcb9-4ac2-a878-b878454c45f4) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.608983370000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.926289830000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.487301090000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.452535160000000, 0.750000000000000, 0.012492740000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.952535160000000, 0.750000000000000, 0.487507260000000 ] mass: 112.411000 - symbol: Cd # 3 coordinates: [ 0.047464840000000, 0.250000000000000, 0.512492740000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.547464840000000, 0.250000000000000, 0.987507260000000 ] mass: 112.411000 - symbol: Sn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 - symbol: Sn # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 - symbol: Sn # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 - symbol: Sn # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 - symbol: O # 9 coordinates: [ 0.946804990000000, 0.250000000000000, 0.115236410000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.697436810000000, 0.562138710000000, 0.193998940000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.697436810000000, 0.937861290000000, 0.193998940000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.197436810000000, 0.562138710000000, 0.306001060000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.197436810000000, 0.937861290000000, 0.306001060000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.446804990000000, 0.250000000000000, 0.384763590000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.553195010000000, 0.750000000000000, 0.615236410000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.802563190000000, 0.062138710000000, 0.693998940000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.802563190000000, 0.437861290000000, 0.693998940000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.302563190000000, 0.062138710000000, 0.806001060000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.302563190000000, 0.437861290000000, 0.806001060000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.053195010000000, 0.750000000000000, 0.884763590000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.178285427863552, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.126162431786828, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.182238952009101 ] # c*unit_cell: lattice: - [ 5.608983370000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.926289830000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.487301090000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.452535160000000, 0.750000000000000, 0.012492740000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.952535160000000, 0.750000000000000, 0.487507260000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.047464840000000, 0.250000000000000, 0.512492740000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.547464840000000, 0.250000000000000, 0.987507260000000 ] mass: 112.411000 reduced_to: 4 - symbol: Sn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 6 - symbol: Sn # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.946804990000000, 0.250000000000000, 0.115236410000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.697436810000000, 0.562138710000000, 0.193998940000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.697436810000000, 0.937861290000000, 0.193998940000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.197436810000000, 0.562138710000000, 0.306001060000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.197436810000000, 0.937861290000000, 0.306001060000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.446804990000000, 0.250000000000000, 0.384763590000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.553195010000000, 0.750000000000000, 0.615236410000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.802563190000000, 0.062138710000000, 0.693998940000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.802563190000000, 0.437861290000000, 0.693998940000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.302563190000000, 0.062138710000000, 0.806001060000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.302563190000000, 0.437861290000000, 0.806001060000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.053195010000000, 0.750000000000000, 0.884763590000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 11.217966740000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.926289830000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.974602180000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.226267580000000, 0.750000000000000, 0.006246370000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.726267580000000, 0.750000000000000, 0.006246370000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.226267580000000, 0.750000000000000, 0.506246370000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.726267580000000, 0.750000000000000, 0.506246370000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 5 coordinates: [ 0.476267580000000, 0.750000000000000, 0.243753630000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.976267580000000, 0.750000000000000, 0.243753630000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 7 coordinates: [ 0.476267580000000, 0.750000000000000, 0.743753630000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 8 coordinates: [ 0.976267580000000, 0.750000000000000, 0.743753630000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 9 coordinates: [ 0.023732420000000, 0.250000000000000, 0.256246370000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.523732420000000, 0.250000000000000, 0.256246370000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 11 coordinates: [ 0.023732420000000, 0.250000000000000, 0.756246370000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 12 coordinates: [ 0.523732420000000, 0.250000000000000, 0.756246370000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 13 coordinates: [ 0.273732420000000, 0.250000000000000, 0.493753630000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.773732420000000, 0.250000000000000, 0.493753630000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 15 coordinates: [ 0.273732420000000, 0.250000000000000, 0.993753630000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 16 coordinates: [ 0.773732420000000, 0.250000000000000, 0.993753630000000 ] mass: 112.411000 reduced_to: 13 - symbol: Sn # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 21 - symbol: Sn # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 21 - symbol: Sn # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 21 - symbol: Sn # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 21 - symbol: Sn # 25 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 26 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 27 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 28 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 29 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 29 - symbol: Sn # 30 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 29 - symbol: Sn # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 29 - symbol: Sn # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.473402495000000, 0.250000000000000, 0.057618205000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.973402495000000, 0.250000000000000, 0.057618205000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.473402495000000, 0.250000000000000, 0.557618205000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.973402495000000, 0.250000000000000, 0.557618205000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.348718405000000, 0.562138710000000, 0.096999470000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.848718405000000, 0.562138710000000, 0.096999470000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.348718405000000, 0.562138710000000, 0.596999470000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.848718405000000, 0.562138710000000, 0.596999470000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.348718405000000, 0.937861290000000, 0.096999470000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.848718405000000, 0.937861290000000, 0.096999470000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.348718405000000, 0.937861290000000, 0.596999470000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.848718405000000, 0.937861290000000, 0.596999470000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.098718405000000, 0.562138710000000, 0.153000530000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.598718405000000, 0.562138710000000, 0.153000530000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.098718405000000, 0.562138710000000, 0.653000530000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.598718405000000, 0.562138710000000, 0.653000530000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.098718405000000, 0.937861290000000, 0.153000530000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.598718405000000, 0.937861290000000, 0.153000530000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.098718405000000, 0.937861290000000, 0.653000530000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.598718405000000, 0.937861290000000, 0.653000530000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.223402495000000, 0.250000000000000, 0.192381795000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.723402495000000, 0.250000000000000, 0.192381795000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.223402495000000, 0.250000000000000, 0.692381795000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.723402495000000, 0.250000000000000, 0.692381795000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.276597505000000, 0.750000000000000, 0.307618205000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.776597505000000, 0.750000000000000, 0.307618205000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.276597505000000, 0.750000000000000, 0.807618205000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.776597505000000, 0.750000000000000, 0.807618205000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.401281595000000, 0.062138710000000, 0.346999470000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.901281595000000, 0.062138710000000, 0.346999470000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.401281595000000, 0.062138710000000, 0.846999470000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.901281595000000, 0.062138710000000, 0.846999470000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.401281595000000, 0.437861290000000, 0.346999470000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.901281595000000, 0.437861290000000, 0.346999470000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.401281595000000, 0.437861290000000, 0.846999470000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.901281595000000, 0.437861290000000, 0.846999470000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.151281595000000, 0.062138710000000, 0.403000530000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.651281595000000, 0.062138710000000, 0.403000530000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.151281595000000, 0.062138710000000, 0.903000530000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.651281595000000, 0.062138710000000, 0.903000530000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.151281595000000, 0.437861290000000, 0.403000530000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.651281595000000, 0.437861290000000, 0.403000530000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.151281595000000, 0.437861290000000, 0.903000530000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.651281595000000, 0.437861290000000, 0.903000530000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.026597505000000, 0.750000000000000, 0.442381795000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.526597505000000, 0.750000000000000, 0.442381795000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.026597505000000, 0.750000000000000, 0.942381795000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.526597505000000, 0.750000000000000, 0.942381795000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Cd) - [ 2.538975190000000, 0.000000000000000, 0.080098960000000 ] - [ 0.000000000000000, 2.475819320000000, 0.000000000000000 ] - [ 0.086882910000000, 0.000000000000000, 2.527036200000000 ]- # 2 (Cd) - [ 2.538975190000000, 0.000000000000000, -0.080098960000000 ] - [ 0.000000000000000, 2.475819320000000, 0.000000000000000 ] - [ -0.086882910000000, 0.000000000000000, 2.527036200000000 ]- # 3 (Cd) - [ 2.538975190000000, 0.000000000000000, -0.080098960000000 ] - [ 0.000000000000000, 2.475819320000000, 0.000000000000000 ] - [ -0.086882910000000, 0.000000000000000, 2.527036200000000 ]- # 4 (Cd) - [ 2.538975190000000, 0.000000000000000, 0.080098960000000 ] - [ 0.000000000000000, 2.475819320000000, 0.000000000000000 ] - [ 0.086882910000000, 0.000000000000000, 2.527036200000000 ]- # 5 (Sn) - [ 4.209001340000000, -0.140099660000000, 0.086368760000000 ] - [ -0.166896780000000, 4.197841210000000, 0.112651140000000 ] - [ -0.219959800000000, -0.258120390000000, 4.183451030000000 ]- # 6 (Sn) - [ 4.209001340000000, 0.140099660000000, 0.086368760000000 ] - [ 0.166896780000000, 4.197841210000000, -0.112651140000000 ] - [ -0.219959800000000, 0.258120390000000, 4.183451030000000 ]- # 7 (Sn) - [ 4.209001340000000, -0.140099660000000, -0.086368760000000 ] - [ -0.166896780000000, 4.197841210000000, -0.112651140000000 ] - [ 0.219959800000000, 0.258120390000000, 4.183451030000000 ]- # 8 (Sn) - [ 4.209001340000000, 0.140099660000000, -0.086368760000000 ] - [ 0.166896780000000, 4.197841210000000, 0.112651140000000 ] - [ 0.219959800000000, -0.258120390000000, 4.183451030000000 ]- # 9 (O) - [ -1.808490500000000, 0.000000000000000, -0.194425680000000 ] - [ 0.000000000000000, -2.876037300000000, 0.000000000000000 ] - [ -0.083953650000000, 0.000000000000000, -2.002350000000000 ]- # 10 (O) - [ -2.469743010000000, 0.068017610000000, 0.513579440000000 ] - [ 0.116758420000000, -1.898811620000000, -0.010328190000000 ] - [ 0.479034210000000, -0.013379240000000, -2.354068610000000 ]- # 11 (O) - [ -2.469743010000000, -0.068017610000000, 0.513579440000000 ] - [ -0.116758420000000, -1.898811620000000, 0.010328190000000 ] - [ 0.479034210000000, 0.013379240000000, -2.354068610000000 ]- # 12 (O) - [ -2.469743010000000, 0.068017610000000, -0.513579440000000 ] - [ 0.116758420000000, -1.898811620000000, 0.010328190000000 ] - [ -0.479034210000000, 0.013379240000000, -2.354068610000000 ]- # 13 (O) - [ -2.469743010000000, -0.068017610000000, -0.513579440000000 ] - [ -0.116758420000000, -1.898811620000000, -0.010328190000000 ] - [ -0.479034210000000, -0.013379240000000, -2.354068610000000 ]- # 14 (O) - [ -1.808490500000000, 0.000000000000000, 0.194425680000000 ] - [ 0.000000000000000, -2.876037300000000, 0.000000000000000 ] - [ 0.083953650000000, 0.000000000000000, -2.002350000000000 ]- # 15 (O) - [ -1.808490500000000, 0.000000000000000, 0.194425680000000 ] - [ 0.000000000000000, -2.876037300000000, 0.000000000000000 ] - [ 0.083953650000000, 0.000000000000000, -2.002350000000000 ]- # 16 (O) - [ -2.469743010000000, -0.068017610000000, -0.513579440000000 ] - [ -0.116758420000000, -1.898811620000000, -0.010328190000000 ] - [ -0.479034210000000, -0.013379240000000, -2.354068610000000 ]- # 17 (O) - [ -2.469743010000000, 0.068017610000000, -0.513579440000000 ] - [ 0.116758420000000, -1.898811620000000, 0.010328190000000 ] - [ -0.479034210000000, 0.013379240000000, -2.354068610000000 ]- # 18 (O) - [ -2.469743010000000, -0.068017610000000, 0.513579440000000 ] - [ -0.116758420000000, -1.898811620000000, 0.010328190000000 ] - [ 0.479034210000000, 0.013379240000000, -2.354068610000000 ]- # 19 (O) - [ -2.469743010000000, 0.068017610000000, 0.513579440000000 ] - [ 0.116758420000000, -1.898811620000000, -0.010328190000000 ] - [ 0.479034210000000, -0.013379240000000, -2.354068610000000 ]- # 20 (O) - [ -1.808490500000000, 0.000000000000000, -0.194425680000000 ] - [ 0.000000000000000, -2.876037300000000, 0.000000000000000 ] - [ -0.083953650000000, 0.000000000000000, -2.002350000000000 ]dielectric_constant: - [ 5.498937730000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.610324080000000, 0.000000000000000 ] - 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