# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0bc88a4d-03c4-4047-bf93-fc1d0926e1b0/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 YbTiO3 / Pnma (62) / materials id 754225](https://mdr.nims.go.jp/datasets/86a575d2-cfd0-4a9f-85a2-3b92db6627d5) ## 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: - [ 5.407885570000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.494593960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.248261440000000 ] # c points: - symbol: Yb # 1 coordinates: [ 0.944843930000000, 0.250000000000000, 0.986157570000000 ] mass: 173.054000 - symbol: Yb # 2 coordinates: [ 0.444843930000000, 0.250000000000000, 0.513842430000000 ] mass: 173.054000 - symbol: Yb # 3 coordinates: [ 0.555156070000000, 0.750000000000000, 0.486157570000000 ] mass: 173.054000 - symbol: Yb # 4 coordinates: [ 0.055156070000000, 0.750000000000000, 0.013842430000000 ] mass: 173.054000 - symbol: Ti # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 - symbol: Ti # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 - symbol: Ti # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 - symbol: Ti # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 - symbol: O # 9 coordinates: [ 0.524712360000000, 0.250000000000000, 0.089725730000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.795333970000000, 0.547270410000000, 0.203526500000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.795333970000000, 0.952729590000000, 0.203526500000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.295333970000000, 0.952729590000000, 0.296473500000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.295333970000000, 0.547270410000000, 0.296473500000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.024712360000000, 0.250000000000000, 0.410274270000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.975287640000000, 0.750000000000000, 0.589725730000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.704666030000000, 0.452729590000000, 0.703526500000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.704666030000000, 0.047270410000000, 0.703526500000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.204666030000000, 0.047270410000000, 0.796473500000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.204666030000000, 0.452729590000000, 0.796473500000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.475287640000000, 0.750000000000000, 0.910274270000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.184915155296084, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.133429510035791, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.190539288378134 ] # c*unit_cell: lattice: - [ 5.407885570000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.494593960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.248261440000000 ] # c points: - symbol: Yb # 1 coordinates: [ 0.944843930000000, 0.250000000000000, 0.986157570000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 2 coordinates: [ 0.444843930000000, 0.250000000000000, 0.513842430000000 ] mass: 173.054000 reduced_to: 2 - symbol: Yb # 3 coordinates: [ 0.555156070000000, 0.750000000000000, 0.486157570000000 ] mass: 173.054000 reduced_to: 3 - symbol: Yb # 4 coordinates: [ 0.055156070000000, 0.750000000000000, 0.013842430000000 ] mass: 173.054000 reduced_to: 4 - symbol: Ti # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 6 - symbol: Ti # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 7 - symbol: Ti # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.524712360000000, 0.250000000000000, 0.089725730000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.795333970000000, 0.547270410000000, 0.203526500000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.795333970000000, 0.952729590000000, 0.203526500000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.295333970000000, 0.952729590000000, 0.296473500000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.295333970000000, 0.547270410000000, 0.296473500000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.024712360000000, 0.250000000000000, 0.410274270000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.975287640000000, 0.750000000000000, 0.589725730000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.704666030000000, 0.452729590000000, 0.703526500000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.704666030000000, 0.047270410000000, 0.703526500000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.204666030000000, 0.047270410000000, 0.796473500000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.204666030000000, 0.452729590000000, 0.796473500000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.475287640000000, 0.750000000000000, 0.910274270000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 10.815771140000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.494593960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.496522880000001 ] # c points: - symbol: Yb # 1 coordinates: [ 0.472421965000000, 0.250000000000000, 0.493078785000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 2 coordinates: [ 0.972421965000000, 0.250000000000000, 0.493078785000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 3 coordinates: [ 0.472421965000000, 0.250000000000000, 0.993078785000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 4 coordinates: [ 0.972421965000000, 0.250000000000000, 0.993078785000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 5 coordinates: [ 0.222421965000000, 0.250000000000000, 0.256921215000000 ] mass: 173.054000 reduced_to: 5 - symbol: Yb # 6 coordinates: [ 0.722421965000000, 0.250000000000000, 0.256921215000000 ] mass: 173.054000 reduced_to: 5 - symbol: Yb # 7 coordinates: [ 0.222421965000000, 0.250000000000000, 0.756921215000000 ] mass: 173.054000 reduced_to: 5 - symbol: Yb # 8 coordinates: [ 0.722421965000000, 0.250000000000000, 0.756921215000000 ] mass: 173.054000 reduced_to: 5 - symbol: Yb # 9 coordinates: [ 0.277578035000000, 0.750000000000000, 0.243078785000000 ] mass: 173.054000 reduced_to: 9 - symbol: Yb # 10 coordinates: [ 0.777578035000000, 0.750000000000000, 0.243078785000000 ] mass: 173.054000 reduced_to: 9 - symbol: Yb # 11 coordinates: [ 0.277578035000000, 0.750000000000000, 0.743078785000000 ] mass: 173.054000 reduced_to: 9 - symbol: Yb # 12 coordinates: [ 0.777578035000000, 0.750000000000000, 0.743078785000000 ] mass: 173.054000 reduced_to: 9 - symbol: Yb # 13 coordinates: [ 0.027578035000000, 0.750000000000000, 0.006921215000000 ] mass: 173.054000 reduced_to: 13 - symbol: Yb # 14 coordinates: [ 0.527578035000000, 0.750000000000000, 0.006921215000000 ] mass: 173.054000 reduced_to: 13 - symbol: Yb # 15 coordinates: [ 0.027578035000000, 0.750000000000000, 0.506921215000000 ] mass: 173.054000 reduced_to: 13 - symbol: Yb # 16 coordinates: [ 0.527578035000000, 0.750000000000000, 0.506921215000000 ] mass: 173.054000 reduced_to: 13 - symbol: Ti # 17 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 18 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 23 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 24 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 29 - symbol: Ti # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 29 - symbol: Ti # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 29 - symbol: Ti # 32 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.262356180000000, 0.250000000000000, 0.044862865000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.762356180000000, 0.250000000000000, 0.044862865000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.262356180000000, 0.250000000000000, 0.544862865000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.762356180000000, 0.250000000000000, 0.544862865000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.397666985000000, 0.547270410000000, 0.101763250000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.897666985000000, 0.547270410000000, 0.101763250000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.397666985000000, 0.547270410000000, 0.601763250000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.897666985000000, 0.547270410000000, 0.601763250000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.397666985000000, 0.952729590000000, 0.101763250000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.897666985000000, 0.952729590000000, 0.101763250000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.397666985000000, 0.952729590000000, 0.601763250000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.897666985000000, 0.952729590000000, 0.601763250000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.147666985000000, 0.952729590000000, 0.148236750000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.647666985000000, 0.952729590000000, 0.148236750000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.147666985000000, 0.952729590000000, 0.648236750000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.647666985000000, 0.952729590000000, 0.648236750000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.147666985000000, 0.547270410000000, 0.148236750000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.647666985000000, 0.547270410000000, 0.148236750000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.147666985000000, 0.547270410000000, 0.648236750000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.647666985000000, 0.547270410000000, 0.648236750000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.012356180000000, 0.250000000000000, 0.205137135000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.512356180000000, 0.250000000000000, 0.205137135000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.012356180000000, 0.250000000000000, 0.705137135000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.512356180000000, 0.250000000000000, 0.705137135000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.487643820000000, 0.750000000000000, 0.294862865000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.987643820000000, 0.750000000000000, 0.294862865000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.487643820000000, 0.750000000000000, 0.794862865000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.987643820000000, 0.750000000000000, 0.794862865000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.352333015000000, 0.452729590000000, 0.351763250000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.852333015000000, 0.452729590000000, 0.351763250000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.352333015000000, 0.452729590000000, 0.851763250000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.852333015000000, 0.452729590000000, 0.851763250000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.352333015000000, 0.047270410000000, 0.351763250000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.852333015000000, 0.047270410000000, 0.351763250000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.352333015000000, 0.047270410000000, 0.851763250000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.852333015000000, 0.047270410000000, 0.851763250000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.102333015000000, 0.047270410000000, 0.398236750000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.602333015000000, 0.047270410000000, 0.398236750000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.102333015000000, 0.047270410000000, 0.898236750000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.602333015000000, 0.047270410000000, 0.898236750000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.102333015000000, 0.452729590000000, 0.398236750000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.602333015000000, 0.452729590000000, 0.398236750000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.102333015000000, 0.452729590000000, 0.898236750000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.602333015000000, 0.452729590000000, 0.898236750000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.237643820000000, 0.750000000000000, 0.455137135000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.737643820000000, 0.750000000000000, 0.455137135000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.237643820000000, 0.750000000000000, 0.955137135000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.737643820000000, 0.750000000000000, 0.955137135000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Yb) - [ 2.444737180000000, 0.000000000000000, -0.206397750000000 ] - [ 0.000000000000000, 2.367851130000000, 0.000000000000000 ] - [ -0.174954370000000, 0.000000000000000, 2.484161920000000 ]- # 2 (Yb) - [ 2.444737180000000, 0.000000000000000, 0.206397750000000 ] - [ 0.000000000000000, 2.367851130000000, 0.000000000000000 ] - [ 0.174954370000000, 0.000000000000000, 2.484161920000000 ]- # 3 (Yb) - [ 2.444737180000000, 0.000000000000000, 0.206397750000000 ] - [ 0.000000000000000, 2.367851130000000, 0.000000000000000 ] - [ 0.174954370000000, 0.000000000000000, 2.484161920000000 ]- # 4 (Yb) - [ 2.444737180000000, 0.000000000000000, -0.206397750000000 ] - [ 0.000000000000000, 2.367851130000000, 0.000000000000000 ] - [ -0.174954370000000, 0.000000000000000, 2.484161920000000 ]- # 5 (Ti) - [ 7.096589240000001, -0.088036500000000, -0.561214990000000 ] - [ -0.261802710000000, 7.036678670000000, -0.818516580000000 ] - [ 0.746079720000000, 1.034766290000000, 6.885279360000000 ]- # 6 (Ti) - [ 7.096589240000002, 0.088036500000000, -0.561214990000000 ] - [ 0.261802710000000, 7.036678670000000, 0.818516580000000 ] - [ 0.746079720000000, -1.034766290000000, 6.885279360000000 ]- # 7 (Ti) - [ 7.096589240000002, -0.088036500000000, 0.561214990000000 ] - [ -0.261802710000000, 7.036678670000000, 0.818516580000000 ] - [ -0.746079720000000, -1.034766290000000, 6.885279360000000 ]- # 8 (Ti) - [ 7.096589240000002, 0.088036500000000, 0.561214990000000 ] - [ 0.261802710000000, 7.036678670000000, -0.818516580000000 ] - [ -0.746079720000000, 1.034766290000000, 6.885279360000000 ]- # 9 (O) - [ -1.888050000000000, 0.000000000000000, 0.205694310000000 ] - [ 0.000000000000000, -5.454486310000000, 0.000000000000000 ] - [ 0.006935140000000, 0.000000000000000, -2.132243790000000 ]- # 10 (O) - [ -3.826638210000000, -0.084880660000000, -1.710774940000000 ] - [ -0.125434980000000, -1.975021750000000, -0.007876740000000 ] - [ -1.678589290000000, -0.008865480000000, -3.618598740000000 ]- # 11 (O) - [ -3.826638210000001, 0.084880660000000, -1.710774940000000 ] - [ 0.125434980000000, -1.975021750000000, 0.007876740000000 ] - [ -1.678589290000001, 0.008865480000000, -3.618598740000000 ]- # 12 (O) - [ -3.826638210000001, 0.084880660000000, 1.710774940000000 ] - [ 0.125434980000000, -1.975021750000000, -0.007876740000000 ] - [ 1.678589290000001, -0.008865480000000, -3.618598740000000 ]- # 13 (O) - [ -3.826638210000001, -0.084880660000000, 1.710774940000000 ] - [ -0.125434980000000, -1.975021750000000, 0.007876740000000 ] - [ 1.678589290000001, 0.008865480000000, -3.618598740000000 ]- # 14 (O) - [ -1.888050000000000, 0.000000000000000, -0.205694310000000 ] - [ 0.000000000000000, -5.454486310000000, 0.000000000000000 ] - [ -0.006935140000000, 0.000000000000000, -2.132243790000000 ]- # 15 (O) - [ -1.888050000000000, 0.000000000000000, -0.205694310000000 ] - [ 0.000000000000000, -5.454486310000000, 0.000000000000000 ] - [ -0.006935140000000, 0.000000000000000, -2.132243790000000 ]- # 16 (O) - [ -3.826638210000001, -0.084880660000000, 1.710774940000000 ] - [ -0.125434980000000, -1.975021750000000, 0.007876740000000 ] - [ 1.678589290000001, 0.008865480000000, -3.618598740000000 ]- # 17 (O) - [ -3.826638210000001, 0.084880660000000, 1.710774940000000 ] - [ 0.125434980000000, -1.975021750000000, -0.007876740000000 ] - [ 1.678589290000001, -0.008865480000000, -3.618598740000000 ]- # 18 (O) - [ -3.826638210000001, 0.084880660000000, -1.710774940000000 ] - [ 0.125434980000000, -1.975021750000000, 0.007876740000000 ] - [ -1.678589290000001, 0.008865480000000, -3.618598740000000 ]- # 19 (O) - [ -3.826638210000001, -0.084880660000000, -1.710774940000000 ] - [ -0.125434980000000, -1.975021750000000, -0.007876740000000 ] - [ -1.678589290000001, -0.008865480000000, -3.618598740000000 ]- # 20 (O) - [ -1.888050000000000, 0.000000000000000, 0.205694310000000 ] - [ 0.000000000000000, -5.454486310000000, 0.000000000000000 ] - [ 0.006935140000000, 0.000000000000000, -2.132243790000000 ]dielectric_constant: - [ 6.540094730000000, 0.000000000000000, 0.000000000000000 ] - 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