# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4f659f97-6090-45fd-bcdd-b24fe6420f92/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 LaHoO3 / Pnma (62) / materials id 756166](https://mdr.nims.go.jp/datasets/8a720a7a-47e8-42b2-aba5-91fbadef2a5c) ## 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: - [ 6.026872090000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.423274780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.826196900000000 ] # c points: - symbol: La # 1 coordinates: [ 0.050340200000000, 0.750000000000000, 0.983372910000000 ] mass: 138.905470 - symbol: La # 2 coordinates: [ 0.449659800000000, 0.250000000000000, 0.483372910000000 ] mass: 138.905470 - symbol: La # 3 coordinates: [ 0.550340200000000, 0.750000000000000, 0.516627090000000 ] mass: 138.905470 - symbol: La # 4 coordinates: [ 0.949659800000000, 0.250000000000000, 0.016627090000000 ] mass: 138.905470 - symbol: Ho # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 164.930320 - symbol: Ho # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 164.930320 - symbol: Ho # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 164.930320 - symbol: Ho # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 164.930320 - symbol: O # 9 coordinates: [ 0.058355570000000, 0.250000000000000, 0.629265230000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.195273880000000, 0.069372360000000, 0.193557420000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.195273880000000, 0.430627640000000, 0.193557420000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.304726120000000, 0.930627640000000, 0.693557420000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.304726120000000, 0.569372360000000, 0.693557420000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.441644430000000, 0.750000000000000, 0.129265230000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.558355570000000, 0.250000000000000, 0.870734770000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.695273880000000, 0.430627640000000, 0.306442580000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.695273880000000, 0.069372360000000, 0.306442580000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.804726120000000, 0.569372360000000, 0.806442580000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.804726120000000, 0.930627640000000, 0.806442580000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.941644430000000, 0.750000000000000, 0.370734770000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.165923547914553, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.118718672501860, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.171638552071592 ] # c*unit_cell: lattice: - [ 6.026872090000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.423274780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.826196900000000 ] # c points: - symbol: La # 1 coordinates: [ 0.050340200000000, 0.750000000000000, 0.983372910000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.449659800000000, 0.250000000000000, 0.483372910000000 ] mass: 138.905470 reduced_to: 2 - symbol: La # 3 coordinates: [ 0.550340200000000, 0.750000000000000, 0.516627090000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 4 coordinates: [ 0.949659800000000, 0.250000000000000, 0.016627090000000 ] mass: 138.905470 reduced_to: 4 - symbol: Ho # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 6 - symbol: Ho # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 7 - symbol: Ho # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.058355570000000, 0.250000000000000, 0.629265230000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.195273880000000, 0.069372360000000, 0.193557420000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.195273880000000, 0.430627640000000, 0.193557420000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.304726120000000, 0.930627640000000, 0.693557420000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.304726120000000, 0.569372360000000, 0.693557420000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.441644430000000, 0.750000000000000, 0.129265230000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.558355570000000, 0.250000000000000, 0.870734770000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.695273880000000, 0.430627640000000, 0.306442580000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.695273880000000, 0.069372360000000, 0.306442580000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.804726120000000, 0.569372360000000, 0.806442580000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.804726120000000, 0.930627640000000, 0.806442580000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.941644430000000, 0.750000000000000, 0.370734770000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 12.053744180000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.423274780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.652393800000000 ] # c points: - symbol: La # 1 coordinates: [ 0.025170100000000, 0.750000000000000, 0.491686455000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.525170100000000, 0.750000000000000, 0.491686455000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 3 coordinates: [ 0.025170100000000, 0.750000000000000, 0.991686455000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 4 coordinates: [ 0.525170100000000, 0.750000000000000, 0.991686455000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 5 coordinates: [ 0.224829900000000, 0.250000000000000, 0.241686455000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 6 coordinates: [ 0.724829900000000, 0.250000000000000, 0.241686455000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 7 coordinates: [ 0.224829900000000, 0.250000000000000, 0.741686455000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 8 coordinates: [ 0.724829900000000, 0.250000000000000, 0.741686455000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 9 coordinates: [ 0.275170100000000, 0.750000000000000, 0.258313545000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 10 coordinates: [ 0.775170100000000, 0.750000000000000, 0.258313545000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 11 coordinates: [ 0.275170100000000, 0.750000000000000, 0.758313545000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 12 coordinates: [ 0.775170100000000, 0.750000000000000, 0.758313545000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 13 coordinates: [ 0.474829900000000, 0.250000000000000, 0.008313545000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 14 coordinates: [ 0.974829900000000, 0.250000000000000, 0.008313545000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 15 coordinates: [ 0.474829900000000, 0.250000000000000, 0.508313545000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 16 coordinates: [ 0.974829900000000, 0.250000000000000, 0.508313545000000 ] mass: 138.905470 reduced_to: 13 - symbol: Ho # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 164.930320 reduced_to: 17 - symbol: Ho # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 164.930320 reduced_to: 17 - symbol: Ho # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 164.930320 reduced_to: 17 - symbol: Ho # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 164.930320 reduced_to: 17 - symbol: Ho # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 164.930320 reduced_to: 21 - symbol: Ho # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 164.930320 reduced_to: 21 - symbol: Ho # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 164.930320 reduced_to: 21 - symbol: Ho # 24 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 164.930320 reduced_to: 21 - symbol: Ho # 25 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 25 - symbol: Ho # 26 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 25 - symbol: Ho # 27 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 25 - symbol: Ho # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 25 - symbol: Ho # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 29 - symbol: Ho # 30 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 29 - symbol: Ho # 31 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 29 - symbol: Ho # 32 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.029177785000000, 0.250000000000000, 0.314632615000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.529177785000000, 0.250000000000000, 0.314632615000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.029177785000000, 0.250000000000000, 0.814632615000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.529177785000000, 0.250000000000000, 0.814632615000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.097636940000000, 0.069372360000000, 0.096778710000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.597636940000000, 0.069372360000000, 0.096778710000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.097636940000000, 0.069372360000000, 0.596778710000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.597636940000000, 0.069372360000000, 0.596778710000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.097636940000000, 0.430627640000000, 0.096778710000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.597636940000000, 0.430627640000000, 0.096778710000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.097636940000000, 0.430627640000000, 0.596778710000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.597636940000000, 0.430627640000000, 0.596778710000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.152363060000000, 0.930627640000000, 0.346778710000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.652363060000000, 0.930627640000000, 0.346778710000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.152363060000000, 0.930627640000000, 0.846778710000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.652363060000000, 0.930627640000000, 0.846778710000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.152363060000000, 0.569372360000000, 0.346778710000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.652363060000000, 0.569372360000000, 0.346778710000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.152363060000000, 0.569372360000000, 0.846778710000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.652363060000000, 0.569372360000000, 0.846778710000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.220822215000000, 0.750000000000000, 0.064632615000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.720822215000000, 0.750000000000000, 0.064632615000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.220822215000000, 0.750000000000000, 0.564632615000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.720822215000000, 0.750000000000000, 0.564632615000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.279177785000000, 0.250000000000000, 0.435367385000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.779177785000000, 0.250000000000000, 0.435367385000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.279177785000000, 0.250000000000000, 0.935367385000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.779177785000000, 0.250000000000000, 0.935367385000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.347636940000000, 0.430627640000000, 0.153221290000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.847636940000000, 0.430627640000000, 0.153221290000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.347636940000000, 0.430627640000000, 0.653221290000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.847636940000000, 0.430627640000000, 0.653221290000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.347636940000000, 0.069372360000000, 0.153221290000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.847636940000000, 0.069372360000000, 0.153221290000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.347636940000000, 0.069372360000000, 0.653221290000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.847636940000000, 0.069372360000000, 0.653221290000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.402363060000000, 0.569372360000000, 0.403221290000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.902363060000000, 0.569372360000000, 0.403221290000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.402363060000000, 0.569372360000000, 0.903221290000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.902363060000000, 0.569372360000000, 0.903221290000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.402363060000000, 0.930627640000000, 0.403221290000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.902363060000000, 0.930627640000000, 0.403221290000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.402363060000000, 0.930627640000000, 0.903221290000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.902363060000000, 0.930627640000000, 0.903221290000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.470822215000000, 0.750000000000000, 0.185367385000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.970822215000000, 0.750000000000000, 0.185367385000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.470822215000000, 0.750000000000000, 0.685367385000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.970822215000000, 0.750000000000000, 0.685367385000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (La) - [ 4.248975780000000, 0.000000000000000, 0.147664600000000 ] - [ 0.000000000000000, 3.680852110000000, 0.000000000000000 ] - [ 0.358413820000000, 0.000000000000000, 4.374774310000000 ]- # 2 (La) - [ 4.248975780000000, 0.000000000000000, -0.147664600000000 ] - [ 0.000000000000000, 3.680852110000000, 0.000000000000000 ] - [ -0.358413820000000, 0.000000000000000, 4.374774310000000 ]- # 3 (La) - [ 4.248975780000000, 0.000000000000000, -0.147664600000000 ] - [ 0.000000000000000, 3.680852110000000, 0.000000000000000 ] - [ -0.358413820000000, 0.000000000000000, 4.374774310000000 ]- # 4 (La) - [ 4.248975780000000, 0.000000000000000, 0.147664600000000 ] - [ 0.000000000000000, 3.680852110000000, 0.000000000000000 ] - [ 0.358413820000000, 0.000000000000000, 4.374774310000000 ]- # 5 (Ho) - [ 3.954555110000000, -0.185319670000000, 0.219224730000000 ] - [ -0.125120680000000, 3.908534150000000, 0.284225490000000 ] - [ 0.090651880000000, 0.110347330000000, 4.021576070000000 ]- # 6 (Ho) - [ 3.954555110000000, 0.185319670000000, 0.219224730000000 ] - [ 0.125120680000000, 3.908534150000000, -0.284225490000000 ] - [ 0.090651880000000, -0.110347330000000, 4.021576070000000 ]- # 7 (Ho) - [ 3.954555110000000, -0.185319670000000, -0.219224730000000 ] - [ -0.125120680000000, 3.908534150000000, -0.284225490000000 ] - [ -0.090651880000000, -0.110347330000000, 4.021576070000000 ]- # 8 (Ho) - [ 3.954555110000000, 0.185319670000000, -0.219224730000000 ] - [ 0.125120680000000, 3.908534150000000, 0.284225490000000 ] - [ -0.090651880000000, 0.110347330000000, 4.021576070000000 ]- # 9 (O) - [ -2.343820310000000, 0.000000000000000, 0.489769850000000 ] - [ 0.000000000000000, -2.894847500000000, 0.000000000000000 ] - [ 0.529737200000000, 0.000000000000000, -2.930835780000000 ]- # 10 (O) - [ -2.929855290000000, 0.284352540000000, 0.264595040000000 ] - [ 0.352273120000000, -2.347269380000000, 0.131681650000000 ] - [ 0.241569820000000, 0.111861950000000, -2.732757310000000 ]- # 11 (O) - [ -2.929855290000000, -0.284352540000000, 0.264595040000000 ] - [ -0.352273120000000, -2.347269380000000, -0.131681650000000 ] - [ 0.241569820000000, -0.111861950000000, -2.732757310000000 ]- # 12 (O) - [ -2.929855290000000, 0.284352540000000, -0.264595040000000 ] - [ 0.352273120000000, -2.347269380000000, -0.131681650000000 ] - [ -0.241569820000000, -0.111861950000000, -2.732757310000000 ]- # 13 (O) - [ -2.929855290000000, -0.284352540000000, -0.264595040000000 ] - [ -0.352273120000000, -2.347269380000000, 0.131681650000000 ] - [ -0.241569820000000, 0.111861950000000, -2.732757310000000 ]- # 14 (O) - [ -2.343820310000000, 0.000000000000000, -0.489769850000000 ] - [ 0.000000000000000, -2.894847500000000, 0.000000000000000 ] - [ -0.529737200000000, 0.000000000000000, -2.930835780000000 ]- # 15 (O) - [ -2.343820310000000, 0.000000000000000, -0.489769850000000 ] - [ 0.000000000000000, -2.894847500000000, 0.000000000000000 ] - [ -0.529737200000000, 0.000000000000000, -2.930835780000000 ]- # 16 (O) - [ -2.929855290000000, -0.284352540000000, -0.264595040000000 ] - [ -0.352273120000000, -2.347269380000000, 0.131681650000000 ] - [ -0.241569820000000, 0.111861950000000, -2.732757310000000 ]- # 17 (O) - [ -2.929855290000000, 0.284352540000000, -0.264595040000000 ] - [ 0.352273120000000, -2.347269380000000, -0.131681650000000 ] - [ -0.241569820000000, -0.111861950000000, -2.732757310000000 ]- # 18 (O) - [ -2.929855290000000, -0.284352540000000, 0.264595040000000 ] - [ -0.352273120000000, -2.347269380000000, -0.131681650000000 ] - [ 0.241569820000000, -0.111861950000000, -2.732757310000000 ]- # 19 (O) - [ -2.929855290000000, 0.284352540000000, 0.264595040000000 ] - [ 0.352273120000000, -2.347269380000000, 0.131681650000000 ] - [ 0.241569820000000, 0.111861950000000, -2.732757310000000 ]- # 20 (O) - [ -2.343820310000000, 0.000000000000000, 0.489769850000000 ] - [ 0.000000000000000, -2.894847500000000, 0.000000000000000 ] - [ 0.529737200000000, 0.000000000000000, -2.930835780000000 ]dielectric_constant: - [ 4.711899260000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.508658610000000, 0.000000000000000 ] - 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