# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/038cb6a3-6113-41df-a047-9b3f9305c968/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 Li4Ti(TeO4)3 / P2 (3) / materials id 850190](https://mdr.nims.go.jp/datasets/99fd6695-ef58-4d26-bf49-69ade8eb2197) ## 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" number: 3 Hall_symbol: "P 2y"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.998413810000000, 0.000000000000000, -0.023291740000000 ] # a - [ 0.000000000000000, 8.718156600000000, 0.000000000000000 ] # b - [ -0.358119370000000, 0.000000000000000, 5.140854770000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.696935510000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.867387100000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.302801750000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.166047480000000, 0.500000000000000 ] mass: 6.941000 - symbol: Ti # 5 coordinates: [ 0.000000000000000, 0.105145790000000, 0.000000000000000 ] mass: 47.867000 - symbol: Te # 6 coordinates: [ 0.500000000000000, 0.401963640000000, 0.000000000000000 ] mass: 127.600000 - symbol: Te # 7 coordinates: [ 0.000000000000000, 0.920850060000000, 0.500000000000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.500000000000000, 0.604765070000000, 0.500000000000000 ] mass: 127.600000 - symbol: O # 9 coordinates: [ 0.733889180000000, 0.250874240000000, 0.863249940000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.718784700000000, 0.560973790000000, 0.854458940000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.787745290000000, 0.941933970000000, 0.797979130000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.295954100000000, 0.421906890000000, 0.664689950000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.197992140000000, 0.089119880000000, 0.685794000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.216201580000000, 0.772782550000000, 0.692572270000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.783798420000000, 0.772782550000000, 0.307427730000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.802007860000000, 0.089119880000000, 0.314206000000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.704045900000000, 0.421906890000000, 0.335310050000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.212254710000000, 0.941933970000000, 0.202020870000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.281215300000000, 0.560973790000000, 0.145541060000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.266110820000000, 0.250874240000000, 0.136750060000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.200128431470556, 0.000000000000000, 0.013941235651231 ] # a* - [ 0.000000000000000, 0.114703147222659, 0.000000000000000 ] # b* - [ 0.000906724581994, 0.000000000000000, 0.194583344675202 ] # c*unit_cell: lattice: - [ 4.998413810000000, 0.000000000000000, -0.023291740000000 ] # a - [ 0.000000000000000, 8.718156600000000, 0.000000000000000 ] # b - [ -0.358119370000000, 0.000000000000000, 5.140854770000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.696935510000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.867387100000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.302801750000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.166047480000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Ti # 5 coordinates: [ 0.000000000000000, 0.105145790000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.500000000000000, 0.401963640000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 6 - symbol: Te # 7 coordinates: [ 0.000000000000000, 0.920850060000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.500000000000000, 0.604765070000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.733889180000000, 0.250874240000000, 0.863249940000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.718784700000000, 0.560973790000000, 0.854458940000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.787745290000000, 0.941933970000000, 0.797979130000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.295954100000000, 0.421906890000000, 0.664689950000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.197992140000000, 0.089119880000000, 0.685794000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.216201580000000, 0.772782550000000, 0.692572270000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.783798420000000, 0.772782550000000, 0.307427730000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.802007860000000, 0.089119880000000, 0.314206000000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.704045900000000, 0.421906890000000, 0.335310050000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.212254710000000, 0.941933970000000, 0.202020870000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.281215300000000, 0.560973790000000, 0.145541060000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.266110820000000, 0.250874240000000, 0.136750060000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 9.996827619999999, 0.000000000000000, -0.046583480000000 ] # a - [ 0.000000000000000, 8.718156600000000, 0.000000000000000 ] # b - [ -0.716238740000000, 0.000000000000000, 10.281709540000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.696935510000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.696935510000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.696935510000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.696935510000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.250000000000000, 0.867387100000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.750000000000000, 0.867387100000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.250000000000000, 0.867387100000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.750000000000000, 0.867387100000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.302801750000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.302801750000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.302801750000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.302801750000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.250000000000000, 0.166047480000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.750000000000000, 0.166047480000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.250000000000000, 0.166047480000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.750000000000000, 0.166047480000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Ti # 17 coordinates: [ 0.000000000000000, 0.105145790000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 18 coordinates: [ 0.500000000000000, 0.105145790000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 19 coordinates: [ 0.000000000000000, 0.105145790000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 20 coordinates: [ 0.500000000000000, 0.105145790000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 17 - symbol: Te # 21 coordinates: [ 0.250000000000000, 0.401963640000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.750000000000000, 0.401963640000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 23 coordinates: [ 0.250000000000000, 0.401963640000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 24 coordinates: [ 0.750000000000000, 0.401963640000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 25 coordinates: [ 0.000000000000000, 0.920850060000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 26 coordinates: [ 0.500000000000000, 0.920850060000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 27 coordinates: [ 0.000000000000000, 0.920850060000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 28 coordinates: [ 0.500000000000000, 0.920850060000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 29 coordinates: [ 0.250000000000000, 0.604765070000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 30 coordinates: [ 0.750000000000000, 0.604765070000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 31 coordinates: [ 0.250000000000000, 0.604765070000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 32 coordinates: [ 0.750000000000000, 0.604765070000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.366944590000000, 0.250874240000000, 0.431624970000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.866944590000000, 0.250874240000000, 0.431624970000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.366944590000000, 0.250874240000000, 0.931624970000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.866944590000000, 0.250874240000000, 0.931624970000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.359392350000000, 0.560973790000000, 0.427229470000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.859392350000000, 0.560973790000000, 0.427229470000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.359392350000000, 0.560973790000000, 0.927229470000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.859392350000000, 0.560973790000000, 0.927229470000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.393872645000000, 0.941933970000000, 0.398989565000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.893872645000000, 0.941933970000000, 0.398989565000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.393872645000000, 0.941933970000000, 0.898989565000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.893872645000000, 0.941933970000000, 0.898989565000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.147977050000000, 0.421906890000000, 0.332344975000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.647977050000000, 0.421906890000000, 0.332344975000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.147977050000000, 0.421906890000000, 0.832344975000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.647977050000000, 0.421906890000000, 0.832344975000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.098996070000000, 0.089119880000000, 0.342897000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.598996070000000, 0.089119880000000, 0.342897000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.098996070000000, 0.089119880000000, 0.842897000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.598996070000000, 0.089119880000000, 0.842897000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.108100790000000, 0.772782550000000, 0.346286135000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.608100790000000, 0.772782550000000, 0.346286135000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.108100790000000, 0.772782550000000, 0.846286135000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.608100790000000, 0.772782550000000, 0.846286135000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.391899210000000, 0.772782550000000, 0.153713865000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.891899210000000, 0.772782550000000, 0.153713865000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.391899210000000, 0.772782550000000, 0.653713865000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.891899210000000, 0.772782550000000, 0.653713865000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.401003930000000, 0.089119880000000, 0.157103000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.901003930000000, 0.089119880000000, 0.157103000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.401003930000000, 0.089119880000000, 0.657103000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.901003930000000, 0.089119880000000, 0.657103000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.352022950000000, 0.421906890000000, 0.167655025000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.852022950000000, 0.421906890000000, 0.167655025000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.352022950000000, 0.421906890000000, 0.667655025000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.852022950000000, 0.421906890000000, 0.667655025000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.106127355000000, 0.941933970000000, 0.101010435000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.606127355000000, 0.941933970000000, 0.101010435000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.106127355000000, 0.941933970000000, 0.601010435000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.606127355000000, 0.941933970000000, 0.601010435000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.140607650000000, 0.560973790000000, 0.072770530000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.640607650000000, 0.560973790000000, 0.072770530000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.140607650000000, 0.560973790000000, 0.572770530000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.640607650000000, 0.560973790000000, 0.572770530000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.133055410000000, 0.250874240000000, 0.068375030000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.633055410000000, 0.250874240000000, 0.068375030000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.133055410000000, 0.250874240000000, 0.568375030000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.633055410000000, 0.250874240000000, 0.568375030000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Li) - [ 1.138403150000000, 0.000000000000000, -0.053807060000000 ] - [ 0.000000000000000, 1.139032900000000, 0.000000000000000 ] - [ -0.002268350000000, 0.000000000000000, 1.162258360000000 ]- # 2 (Li) - [ 1.345869540000000, 0.000000000000000, -0.070401690000000 ] - [ 0.000000000000000, 1.061954540000000, 0.000000000000000 ] - [ 0.031583400000000, 0.000000000000000, 1.204915110000000 ]- # 3 (Li) - [ 1.194768970000000, 0.000000000000000, 0.048592820000000 ] - [ 0.000000000000000, 1.180620740000000, 0.000000000000000 ] - [ 0.069425090000000, 0.000000000000000, 1.187019660000000 ]- # 4 (Li) - [ 1.262195290000000, 0.000000000000000, 0.073358350000000 ] - [ 0.000000000000000, 1.090273760000000, 0.000000000000000 ] - [ -0.052176170000000, 0.000000000000000, 1.276127860000000 ]- # 5 (Ti) - [ 4.594040150000000, 0.000000000000000, 0.471406360000000 ] - [ 0.000000000000000, 5.448517840000000, 0.000000000000000 ] - [ -0.118335850000000, 0.000000000000000, 5.590856210000000 ]- # 6 (Te) - [ 4.375459000000000, 0.000000000000000, -1.385284470000000 ] - [ 0.000000000000000, 5.978802350000000, 0.000000000000000 ] - [ -0.562642820000000, 0.000000000000000, 5.780654340000000 ]- # 7 (Te) - [ 3.934675980000000, 0.000000000000000, 1.051135980000000 ] - [ 0.000000000000000, 5.705366290000000, 0.000000000000000 ] - [ -0.118069520000000, 0.000000000000000, 5.704887190000000 ]- # 8 (Te) - [ 4.164112110000000, 0.000000000000000, -0.588203240000000 ] - [ 0.000000000000000, 5.719202930000000, 0.000000000000000 ] - [ -0.503427350000000, 0.000000000000000, 6.372832130000000 ]- # 9 (O) - [ -2.711108340000000, 1.598724430000000, -0.104086930000000 ] - [ 1.756376260000000, -2.971149170000000, 0.200784610000000 ] - [ -0.262913630000000, 0.360409320000000, -1.494999990000000 ]- # 10 (O) - [ -1.192504480000000, 0.054432640000000, -0.455379660000000 ] - [ -0.249770390000000, -1.634721390000000, 0.445254690000000 ] - [ -0.116172390000000, 1.179016320000000, -3.063321350000000 ]- # 11 (O) - [ -1.756280990000000, -0.183918350000000, 0.141345460000000 ] - [ -0.217474000000000, -2.316758790000000, -0.929532910000000 ] - [ 0.048624850000000, -0.825680240000000, -2.509769930000000 ]- # 12 (O) - [ -1.449349500000000, -0.830616550000000, 0.227093990000000 ] - [ -0.385682450000000, -2.375715450000000, 0.894836400000000 ] - [ 0.030217170000000, 0.816694700000000, -2.663887730000000 ]- # 13 (O) - [ -1.564509430000000, 0.056568890000000, 0.584292220000000 ] - [ -0.019214830000000, -1.808695450000000, -0.400845060000000 ] - [ 0.502688050000000, -0.644143820000000, -3.036635580000000 ]- # 14 (O) - [ -2.331009340000000, 1.450469680000000, -0.166663620000000 ] - [ 1.318074450000000, -2.554845440000000, -0.019681370000000 ] - [ 0.425511720000000, -0.458146680000000, -1.371160840000000 ]- # 15 (O) - [ -2.331009340000000, -1.450469680000000, -0.166663620000000 ] - [ -1.318074450000000, -2.554845440000000, 0.019681370000000 ] - [ 0.425511720000000, 0.458146680000000, -1.371160840000000 ]- # 16 (O) - [ -1.564509430000000, -0.056568890000000, 0.584292220000000 ] - [ 0.019214830000000, -1.808695450000000, 0.400845060000000 ] - [ 0.502688050000000, 0.644143820000000, -3.036635580000000 ]- # 17 (O) - [ -1.449349500000000, 0.830616550000000, 0.227093990000000 ] - [ 0.385682450000000, -2.375715450000000, -0.894836400000000 ] - [ 0.030217170000000, -0.816694700000000, -2.663887730000000 ]- # 18 (O) - [ -1.756280990000000, 0.183918350000000, 0.141345460000000 ] - [ 0.217474000000000, -2.316758790000000, 0.929532910000000 ] - [ 0.048624850000000, 0.825680240000000, -2.509769930000000 ]- # 19 (O) - [ -1.192504480000000, -0.054432640000000, -0.455379660000000 ] - [ 0.249770390000000, -1.634721390000000, -0.445254690000000 ] - [ -0.116172390000000, -1.179016320000000, -3.063321350000000 ]- # 20 (O) - [ -2.711108340000000, -1.598724430000000, -0.104086930000000 ] - [ -1.756376260000000, -2.971149170000000, -0.200784610000000 ] - [ -0.262913630000000, -0.360409320000000, -1.494999990000000 ]dielectric_constant: - [ 4.162992630000000, 0.000000000000000, -0.199775860000000 ] - [ 0.000000000000000, 5.040841780000000, 0.000000000000000 ] - 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