# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/59d0f5ed-dbf2-4be1-a18d-91cf33e52bfa/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 Li2TeO3 / C2/m (12) / materials id 865750](https://mdr.nims.go.jp/datasets/763a6512-1342-4475-a743-5eba60448d1d) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.530407825000000, -4.762341790000000, 0.004709785000000 ] # a - [ 2.530407825000000, 4.762341790000000, 0.004709785000000 ] # b - [ -0.637502200000000, 0.000000000000000, 7.413823990000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.951387810000000, 0.637324790000000, 0.877198360000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.637324790000000, 0.951387810000000, 0.877198360000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.048612190000000, 0.362675210000000, 0.122801640000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.362675210000000, 0.048612190000000, 0.122801640000000 ] mass: 6.941000 - symbol: Te # 5 coordinates: [ 0.264227430000000, 0.264227430000000, 0.705992440000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.735772570000000, 0.735772570000000, 0.294007560000000 ] mass: 127.600000 - symbol: O # 7 coordinates: [ 0.029228000000000, 0.329424860000000, 0.854588400000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.329424860000000, 0.029228000000000, 0.854588400000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.635100120000000, 0.635100120000000, 0.746594900000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.364899880000000, 0.364899880000000, 0.253405100000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.670575140000000, 0.970772000000000, 0.145411600000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.970772000000000, 0.670575140000000, 0.145411600000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.197564986923096, -0.104990364414815, 0.016988279459605 ] # a* - [ 0.197564986923096, 0.104990364414815, 0.016988279459605 ] # b* - [ -0.000251014486772, 0.000000000000000, 0.134861574682791 ] # c*unit_cell: lattice: - [ 5.060815650000000, 0.000000000000000, 0.009419570000000 ] # a - [ 0.000000000000000, 9.524683580000000, 0.000000000000000 ] # b - [ -0.637502200000000, 0.000000000000000, 7.413823990000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.294356300000000, 0.342968490000000, 0.877198360000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.794356300000000, 0.157031510000000, 0.877198360000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.205643700000000, 0.157031510000000, 0.122801640000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.705643700000000, 0.342968490000000, 0.122801640000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.794356300000000, 0.842968490000000, 0.877198360000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.294356300000000, 0.657031510000000, 0.877198360000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 7 coordinates: [ 0.705643700000000, 0.657031510000000, 0.122801640000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 8 coordinates: [ 0.205643700000000, 0.842968490000000, 0.122801640000000 ] mass: 6.941000 reduced_to: 4 - symbol: Te # 9 coordinates: [ 0.764227430000000, 0.500000000000000, 0.705992440000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.735772570000000, 0.000000000000000, 0.294007560000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.264227430000000, 0.000000000000000, 0.705992440000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 12 coordinates: [ 0.235772570000000, 0.500000000000000, 0.294007560000000 ] mass: 127.600000 reduced_to: 10 - symbol: O # 13 coordinates: [ 0.179326430000000, 0.150098430000000, 0.854588400000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.679326430000000, 0.349901570000000, 0.854588400000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.635100120000000, 0.000000000000000, 0.746594900000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.864899880000000, 0.500000000000000, 0.253405100000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.820673570000000, 0.150098430000000, 0.145411600000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.320673570000000, 0.349901570000000, 0.145411600000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.679326430000000, 0.650098430000000, 0.854588400000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 20 coordinates: [ 0.179326430000000, 0.849901570000000, 0.854588400000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 21 coordinates: [ 0.135100120000000, 0.500000000000000, 0.746594900000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 22 coordinates: [ 0.364899880000000, 0.000000000000000, 0.253405100000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 23 coordinates: [ 0.320673570000000, 0.650098430000000, 0.145411600000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.820673570000000, 0.849901570000000, 0.145411600000000 ] mass: 15.999400 reduced_to: 18supercell: lattice: - [ 10.121631300000001, 0.000000000000000, 0.018839140000000 ] # a - [ 0.000000000000000, 9.524683580000000, 0.000000000000000 ] # b - [ -1.275004400000000, 0.000000000000000, 14.827647980000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.147178150000000, 0.342968490000000, 0.438599180000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.647178150000000, 0.342968490000000, 0.438599180000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.147178150000000, 0.342968490000000, 0.938599180000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.647178150000000, 0.342968490000000, 0.938599180000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.397178150000000, 0.157031510000000, 0.438599180000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.897178150000000, 0.157031510000000, 0.438599180000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.397178150000000, 0.157031510000000, 0.938599180000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.897178150000000, 0.157031510000000, 0.938599180000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.102821850000000, 0.157031510000000, 0.061400820000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.602821850000000, 0.157031510000000, 0.061400820000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.102821850000000, 0.157031510000000, 0.561400820000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.602821850000000, 0.157031510000000, 0.561400820000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.352821850000000, 0.342968490000000, 0.061400820000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.852821850000000, 0.342968490000000, 0.061400820000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.352821850000000, 0.342968490000000, 0.561400820000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.852821850000000, 0.342968490000000, 0.561400820000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.397178150000000, 0.842968490000000, 0.438599180000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.897178150000000, 0.842968490000000, 0.438599180000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.397178150000000, 0.842968490000000, 0.938599180000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 20 coordinates: [ 0.897178150000000, 0.842968490000000, 0.938599180000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 21 coordinates: [ 0.147178150000000, 0.657031510000000, 0.438599180000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 22 coordinates: [ 0.647178150000000, 0.657031510000000, 0.438599180000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 23 coordinates: [ 0.147178150000000, 0.657031510000000, 0.938599180000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 24 coordinates: [ 0.647178150000000, 0.657031510000000, 0.938599180000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 25 coordinates: [ 0.352821850000000, 0.657031510000000, 0.061400820000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 26 coordinates: [ 0.852821850000000, 0.657031510000000, 0.061400820000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 27 coordinates: [ 0.352821850000000, 0.657031510000000, 0.561400820000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 28 coordinates: [ 0.852821850000000, 0.657031510000000, 0.561400820000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 29 coordinates: [ 0.102821850000000, 0.842968490000000, 0.061400820000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 30 coordinates: [ 0.602821850000000, 0.842968490000000, 0.061400820000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 31 coordinates: [ 0.102821850000000, 0.842968490000000, 0.561400820000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 32 coordinates: [ 0.602821850000000, 0.842968490000000, 0.561400820000000 ] mass: 6.941000 reduced_to: 13 - symbol: Te # 33 coordinates: [ 0.382113715000000, 0.500000000000000, 0.352996220000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 34 coordinates: [ 0.882113715000000, 0.500000000000000, 0.352996220000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 35 coordinates: [ 0.382113715000000, 0.500000000000000, 0.852996220000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 36 coordinates: [ 0.882113715000000, 0.500000000000000, 0.852996220000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 37 coordinates: [ 0.367886285000000, 0.000000000000000, 0.147003780000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 38 coordinates: [ 0.867886285000000, 0.000000000000000, 0.147003780000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 39 coordinates: [ 0.367886285000000, 0.000000000000000, 0.647003780000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 40 coordinates: [ 0.867886285000000, 0.000000000000000, 0.647003780000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 41 coordinates: [ 0.132113715000000, 0.000000000000000, 0.352996220000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 42 coordinates: [ 0.632113715000000, 0.000000000000000, 0.352996220000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 43 coordinates: [ 0.132113715000000, 0.000000000000000, 0.852996220000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 44 coordinates: [ 0.632113715000000, 0.000000000000000, 0.852996220000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 45 coordinates: [ 0.117886285000000, 0.500000000000000, 0.147003780000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 46 coordinates: [ 0.617886285000000, 0.500000000000000, 0.147003780000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 47 coordinates: [ 0.117886285000000, 0.500000000000000, 0.647003780000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 48 coordinates: [ 0.617886285000000, 0.500000000000000, 0.647003780000000 ] mass: 127.600000 reduced_to: 37 - symbol: O # 49 coordinates: [ 0.089663215000000, 0.150098430000000, 0.427294200000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.589663215000000, 0.150098430000000, 0.427294200000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.089663215000000, 0.150098430000000, 0.927294200000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.589663215000000, 0.150098430000000, 0.927294200000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.339663215000000, 0.349901570000000, 0.427294200000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.839663215000000, 0.349901570000000, 0.427294200000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.339663215000000, 0.349901570000000, 0.927294200000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.839663215000000, 0.349901570000000, 0.927294200000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.317550060000000, 0.000000000000000, 0.373297450000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.817550060000000, 0.000000000000000, 0.373297450000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.317550060000000, 0.000000000000000, 0.873297450000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.817550060000000, 0.000000000000000, 0.873297450000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.432449940000000, 0.500000000000000, 0.126702550000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.932449940000000, 0.500000000000000, 0.126702550000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.432449940000000, 0.500000000000000, 0.626702550000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.932449940000000, 0.500000000000000, 0.626702550000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.410336785000000, 0.150098430000000, 0.072705800000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.910336785000000, 0.150098430000000, 0.072705800000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.410336785000000, 0.150098430000000, 0.572705800000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.910336785000000, 0.150098430000000, 0.572705800000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.160336785000000, 0.349901570000000, 0.072705800000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.660336785000000, 0.349901570000000, 0.072705800000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.160336785000000, 0.349901570000000, 0.572705800000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.660336785000000, 0.349901570000000, 0.572705800000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.339663215000000, 0.650098430000000, 0.427294200000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 74 coordinates: [ 0.839663215000000, 0.650098430000000, 0.427294200000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 75 coordinates: [ 0.339663215000000, 0.650098430000000, 0.927294200000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 76 coordinates: [ 0.839663215000000, 0.650098430000000, 0.927294200000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 77 coordinates: [ 0.089663215000000, 0.849901570000000, 0.427294200000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 78 coordinates: [ 0.589663215000000, 0.849901570000000, 0.427294200000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 79 coordinates: [ 0.089663215000000, 0.849901570000000, 0.927294200000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 80 coordinates: [ 0.589663215000000, 0.849901570000000, 0.927294200000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 81 coordinates: [ 0.067550060000000, 0.500000000000000, 0.373297450000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 82 coordinates: [ 0.567550060000000, 0.500000000000000, 0.373297450000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 83 coordinates: [ 0.067550060000000, 0.500000000000000, 0.873297450000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 84 coordinates: [ 0.567550060000000, 0.500000000000000, 0.873297450000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 85 coordinates: [ 0.182449940000000, 0.000000000000000, 0.126702550000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 86 coordinates: [ 0.682449940000000, 0.000000000000000, 0.126702550000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 87 coordinates: [ 0.182449940000000, 0.000000000000000, 0.626702550000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 88 coordinates: [ 0.682449940000000, 0.000000000000000, 0.626702550000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 89 coordinates: [ 0.160336785000000, 0.650098430000000, 0.072705800000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 90 coordinates: [ 0.660336785000000, 0.650098430000000, 0.072705800000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 91 coordinates: [ 0.160336785000000, 0.650098430000000, 0.572705800000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 92 coordinates: [ 0.660336785000000, 0.650098430000000, 0.572705800000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 93 coordinates: [ 0.410336785000000, 0.849901570000000, 0.072705800000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 94 coordinates: [ 0.910336785000000, 0.849901570000000, 0.072705800000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 95 coordinates: [ 0.410336785000000, 0.849901570000000, 0.572705800000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 96 coordinates: [ 0.910336785000000, 0.849901570000000, 0.572705800000000 ] mass: 15.999400 reduced_to: 69born_effective_charge:- # 1 (Li) - [ 1.068456740000000, -0.188920560000000, 0.037927480000000 ] - [ 0.169271560000000, 1.138243440000000, 0.084795460000000 ] - [ -0.007686600000000, 0.009689910000000, 0.963343990000000 ]- # 2 (Li) - [ 1.068456740000000, 0.188920560000000, 0.037927480000000 ] - [ -0.169271560000000, 1.138243440000000, -0.084795460000000 ] - [ -0.007686600000000, -0.009689910000000, 0.963343990000000 ]- # 3 (Li) - [ 1.068456740000000, -0.188920560000000, 0.037927480000000 ] - [ 0.169271560000000, 1.138243440000000, 0.084795460000000 ] - [ -0.007686600000000, 0.009689910000000, 0.963343990000000 ]- # 4 (Li) - [ 1.068456740000000, 0.188920560000000, 0.037927480000000 ] - [ -0.169271560000000, 1.138243440000000, -0.084795460000000 ] - [ -0.007686600000000, -0.009689910000000, 0.963343990000000 ]- # 5 (Te) - [ 3.129783590000000, -0.000000000000000, -0.299255880000000 ] - [ 0.000000000000000, 2.513870400000000, -0.000000000000000 ] - [ -0.459033750000000, 0.000000000000000, 2.104885870000000 ]- # 6 (Te) - [ 3.129783590000000, -0.000000000000000, -0.299255880000000 ] - [ 0.000000000000000, 2.513870400000000, -0.000000000000000 ] - [ -0.459033750000000, 0.000000000000000, 2.104885870000000 ]- # 7 (O) - [ -1.334501360000000, 0.407900960000000, 0.331617630000000 ] - [ 0.187408730000000, -1.933414570000000, -0.751636070000000 ] - [ 0.141048940000000, -0.452876700000000, -1.421691050000000 ]- # 8 (O) - [ -1.334501360000000, -0.407900960000000, 0.331617630000000 ] - [ -0.187408730000000, -1.933414570000000, 0.751636070000000 ] - [ 0.141048940000000, 0.452876700000000, -1.421691050000000 ]- # 9 (O) - [ -2.597694350000000, 0.000000000000000, -0.439834320000000 ] - [ -0.000000000000000, -0.923528150000000, -0.000000000000000 ] - [ 0.192309070000000, 0.000000000000000, -1.188191770000000 ]- # 10 (O) - [ -2.597694350000000, 0.000000000000000, -0.439834320000000 ] - [ -0.000000000000000, -0.923528150000000, -0.000000000000000 ] - [ 0.192309070000000, 0.000000000000000, -1.188191770000000 ]- # 11 (O) - [ -1.334501360000000, -0.407900960000000, 0.331617630000000 ] - [ -0.187408730000000, -1.933414570000000, 0.751636070000000 ] - [ 0.141048940000000, 0.452876700000000, -1.421691050000000 ]- # 12 (O) - [ -1.334501360000000, 0.407900960000000, 0.331617630000000 ] - [ 0.187408730000000, -1.933414570000000, -0.751636070000000 ] - [ 0.141048940000000, -0.452876700000000, -1.421691050000000 ]dielectric_constant: - [ 3.220157090000000, 0.000000000000000, -0.116300610000000 ] - [ 0.000000000000000, 2.859567510000000, 0.000000000000000 ] - 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