# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7aa94514-45da-4ec8-a4df-32cf2954599e/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 Te(HO2)2 / Pc (7) / materials id 625526](https://mdr.nims.go.jp/datasets/48830fdf-bd9b-4202-b5cb-b8652e8829ce) ## 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: "Pc" number: 7 Hall_symbol: "P -2yc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.918488520000000, 0.000000000000000, 0.022137240000000 ] # a - [ 0.000000000000000, 4.891777210000000, 0.000000000000000 ] # b - [ -1.958597180000000, 0.000000000000000, 4.824261580000000 ] # c points: - symbol: Te # 1 coordinates: [ 0.998629630000000, 0.250576150000000, 0.525550100000000 ] mass: 127.600000 - symbol: Te # 2 coordinates: [ 0.998629630000000, 0.749423850000000, 0.025550100000000 ] mass: 127.600000 - symbol: H # 3 coordinates: [ 0.369478820000000, 0.041190340000000, 0.502158690000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.624029880000000, 0.511546820000000, 0.748079720000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.624029880000000, 0.488453180000000, 0.248079720000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.369478820000000, 0.958809660000000, 0.002158690000000 ] mass: 1.007940 - symbol: O # 7 coordinates: [ 0.326686170000000, 0.107478620000000, 0.660574190000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.673712830000000, 0.605995860000000, 0.931333580000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.673712830000000, 0.394004140000000, 0.431333580000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.326686170000000, 0.892521380000000, 0.160574190000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.883998770000000, 0.938554210000000, 0.675109710000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.111538910000000, 0.433733020000000, 0.879453970000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.111538910000000, 0.566266980000000, 0.379453970000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.883998770000000, 0.061445790000000, 0.175109710000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.168705870871755, 0.000000000000000, 0.068492729396913 ] # a* - [ 0.000000000000000, 0.204424681883662, 0.000000000000000 ] # b* - [ -0.000774145906263, 0.000000000000000, 0.206971314356276 ] # c*unit_cell: lattice: - [ 5.918488520000000, 0.000000000000000, 0.022137240000000 ] # a - [ 0.000000000000000, 4.891777210000000, 0.000000000000000 ] # b - [ -1.958597180000000, 0.000000000000000, 4.824261580000000 ] # c points: - symbol: Te # 1 coordinates: [ 0.998629630000000, 0.250576150000000, 0.525550100000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 2 coordinates: [ 0.998629630000000, 0.749423850000000, 0.025550100000000 ] mass: 127.600000 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.369478820000000, 0.041190340000000, 0.502158690000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.624029880000000, 0.511546820000000, 0.748079720000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.624029880000000, 0.488453180000000, 0.248079720000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.369478820000000, 0.958809660000000, 0.002158690000000 ] mass: 1.007940 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.326686170000000, 0.107478620000000, 0.660574190000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.673712830000000, 0.605995860000000, 0.931333580000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.673712830000000, 0.394004140000000, 0.431333580000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.326686170000000, 0.892521380000000, 0.160574190000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.883998770000000, 0.938554210000000, 0.675109710000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.111538910000000, 0.433733020000000, 0.879453970000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.111538910000000, 0.566266980000000, 0.379453970000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.883998770000000, 0.061445790000000, 0.175109710000000 ] mass: 15.999400 reduced_to: 14supercell: lattice: - [ 11.836977040000001, 0.000000000000000, 0.044274480000000 ] # a - [ 0.000000000000000, 9.783554420000000, 0.000000000000000 ] # b - [ -3.917194360000000, 0.000000000000000, 9.648523160000000 ] # c points: - symbol: Te # 1 coordinates: [ 0.499314815000000, 0.125288075000000, 0.262775050000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 2 coordinates: [ 0.999314815000000, 0.125288075000000, 0.262775050000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 3 coordinates: [ 0.499314815000000, 0.625288075000000, 0.262775050000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 4 coordinates: [ 0.999314815000000, 0.625288075000000, 0.262775050000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 5 coordinates: [ 0.499314815000000, 0.125288075000000, 0.762775050000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 6 coordinates: [ 0.999314815000000, 0.125288075000000, 0.762775050000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 7 coordinates: [ 0.499314815000000, 0.625288075000000, 0.762775050000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 8 coordinates: [ 0.999314815000000, 0.625288075000000, 0.762775050000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 9 coordinates: [ 0.499314815000000, 0.374711925000000, 0.012775050000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.999314815000000, 0.374711925000000, 0.012775050000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 11 coordinates: [ 0.499314815000000, 0.874711925000000, 0.012775050000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 12 coordinates: [ 0.999314815000000, 0.874711925000000, 0.012775050000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 13 coordinates: [ 0.499314815000000, 0.374711925000000, 0.512775050000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 14 coordinates: [ 0.999314815000000, 0.374711925000000, 0.512775050000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 15 coordinates: [ 0.499314815000000, 0.874711925000000, 0.512775050000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 16 coordinates: [ 0.999314815000000, 0.874711925000000, 0.512775050000000 ] mass: 127.600000 reduced_to: 9 - symbol: H # 17 coordinates: [ 0.184739410000000, 0.020595170000000, 0.251079345000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.684739410000000, 0.020595170000000, 0.251079345000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 19 coordinates: [ 0.184739410000000, 0.520595170000000, 0.251079345000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 20 coordinates: [ 0.684739410000000, 0.520595170000000, 0.251079345000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 21 coordinates: [ 0.184739410000000, 0.020595170000000, 0.751079345000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 22 coordinates: [ 0.684739410000000, 0.020595170000000, 0.751079345000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 23 coordinates: [ 0.184739410000000, 0.520595170000000, 0.751079345000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 24 coordinates: [ 0.684739410000000, 0.520595170000000, 0.751079345000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 25 coordinates: [ 0.312014940000000, 0.255773410000000, 0.374039860000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.812014940000000, 0.255773410000000, 0.374039860000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.312014940000000, 0.755773410000000, 0.374039860000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.812014940000000, 0.755773410000000, 0.374039860000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.312014940000000, 0.255773410000000, 0.874039860000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 30 coordinates: [ 0.812014940000000, 0.255773410000000, 0.874039860000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 31 coordinates: [ 0.312014940000000, 0.755773410000000, 0.874039860000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 32 coordinates: [ 0.812014940000000, 0.755773410000000, 0.874039860000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 33 coordinates: [ 0.312014940000000, 0.244226590000000, 0.124039860000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.812014940000000, 0.244226590000000, 0.124039860000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.312014940000000, 0.744226590000000, 0.124039860000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.812014940000000, 0.744226590000000, 0.124039860000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.312014940000000, 0.244226590000000, 0.624039860000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 38 coordinates: [ 0.812014940000000, 0.244226590000000, 0.624039860000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 39 coordinates: [ 0.312014940000000, 0.744226590000000, 0.624039860000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 40 coordinates: [ 0.812014940000000, 0.744226590000000, 0.624039860000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 41 coordinates: [ 0.184739410000000, 0.479404830000000, 0.001079345000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.684739410000000, 0.479404830000000, 0.001079345000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.184739410000000, 0.979404830000000, 0.001079345000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 44 coordinates: [ 0.684739410000000, 0.979404830000000, 0.001079345000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 45 coordinates: [ 0.184739410000000, 0.479404830000000, 0.501079345000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 46 coordinates: [ 0.684739410000000, 0.479404830000000, 0.501079345000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 47 coordinates: [ 0.184739410000000, 0.979404830000000, 0.501079345000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 48 coordinates: [ 0.684739410000000, 0.979404830000000, 0.501079345000000 ] mass: 1.007940 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.163343085000000, 0.053739310000000, 0.330287095000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.663343085000000, 0.053739310000000, 0.330287095000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.163343085000000, 0.553739310000000, 0.330287095000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.663343085000000, 0.553739310000000, 0.330287095000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.163343085000000, 0.053739310000000, 0.830287095000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.663343085000000, 0.053739310000000, 0.830287095000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.163343085000000, 0.553739310000000, 0.830287095000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.663343085000000, 0.553739310000000, 0.830287095000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.336856415000000, 0.302997930000000, 0.465666790000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.836856415000000, 0.302997930000000, 0.465666790000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.336856415000000, 0.802997930000000, 0.465666790000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.836856415000000, 0.802997930000000, 0.465666790000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.336856415000000, 0.302997930000000, 0.965666790000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 62 coordinates: [ 0.836856415000000, 0.302997930000000, 0.965666790000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.336856415000000, 0.802997930000000, 0.965666790000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.836856415000000, 0.802997930000000, 0.965666790000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 65 coordinates: [ 0.336856415000000, 0.197002070000000, 0.215666790000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.836856415000000, 0.197002070000000, 0.215666790000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.336856415000000, 0.697002070000000, 0.215666790000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.836856415000000, 0.697002070000000, 0.215666790000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.336856415000000, 0.197002070000000, 0.715666790000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.836856415000000, 0.197002070000000, 0.715666790000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.336856415000000, 0.697002070000000, 0.715666790000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.836856415000000, 0.697002070000000, 0.715666790000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.163343085000000, 0.446260690000000, 0.080287095000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.663343085000000, 0.446260690000000, 0.080287095000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.163343085000000, 0.946260690000000, 0.080287095000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.663343085000000, 0.946260690000000, 0.080287095000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.163343085000000, 0.446260690000000, 0.580287095000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.663343085000000, 0.446260690000000, 0.580287095000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.163343085000000, 0.946260690000000, 0.580287095000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.663343085000000, 0.946260690000000, 0.580287095000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.441999385000000, 0.469277105000000, 0.337554855000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.941999385000000, 0.469277105000000, 0.337554855000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.441999385000000, 0.969277105000000, 0.337554855000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.941999385000000, 0.969277105000000, 0.337554855000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.441999385000000, 0.469277105000000, 0.837554855000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.941999385000000, 0.469277105000000, 0.837554855000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.441999385000000, 0.969277105000000, 0.837554855000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.941999385000000, 0.969277105000000, 0.837554855000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.055769455000000, 0.216866510000000, 0.439726985000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.555769455000000, 0.216866510000000, 0.439726985000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.055769455000000, 0.716866510000000, 0.439726985000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.555769455000000, 0.716866510000000, 0.439726985000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.055769455000000, 0.216866510000000, 0.939726985000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.555769455000000, 0.216866510000000, 0.939726985000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.055769455000000, 0.716866510000000, 0.939726985000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.555769455000000, 0.716866510000000, 0.939726985000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.055769455000000, 0.283133490000000, 0.189726985000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.555769455000000, 0.283133490000000, 0.189726985000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.055769455000000, 0.783133490000000, 0.189726985000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.555769455000000, 0.783133490000000, 0.189726985000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.055769455000000, 0.283133490000000, 0.689726985000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.555769455000000, 0.283133490000000, 0.689726985000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.055769455000000, 0.783133490000000, 0.689726985000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.555769455000000, 0.783133490000000, 0.689726985000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.441999385000000, 0.030722895000000, 0.087554855000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.941999385000000, 0.030722895000000, 0.087554855000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.441999385000000, 0.530722895000000, 0.087554855000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.941999385000000, 0.530722895000000, 0.087554855000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.441999385000000, 0.030722895000000, 0.587554855000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.941999385000000, 0.030722895000000, 0.587554855000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.441999385000000, 0.530722895000000, 0.587554855000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.941999385000000, 0.530722895000000, 0.587554855000000 ] mass: 15.999400 reduced_to: 105born_effective_charge:- # 1 (Te) - [ 3.810530650000000, 0.047582080000000, -0.966726380000000 ] - [ 0.544673730000000, 5.930823300000000, 1.068659400000000 ] - [ -0.993067990000000, -1.197264590000000, 5.569016920000000 ]- # 2 (Te) - [ 3.810530650000001, -0.047582080000000, -0.966726380000000 ] - [ -0.544673730000000, 5.930823300000000, -1.068659400000000 ] - [ -0.993067990000000, 1.197264590000001, 5.569016920000000 ]- # 3 (H) - [ 0.619176850000000, -0.031539870000000, -0.277876640000000 ] - [ -0.099835390000000, 0.460403330000000, 0.413778350000000 ] - [ -0.116129680000000, 0.216721720000000, 0.864413380000000 ]- # 4 (H) - [ 0.574341910000000, 0.036734160000000, -0.047636310000000 ] - [ -0.116568650000000, 0.488201100000000, 0.383500580000000 ] - [ -0.172901790000000, 0.204944770000000, 0.867938690000000 ]- # 5 (H) - [ 0.574341910000000, -0.036734160000000, -0.047636310000000 ] - 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[ 0.224892130000000, -0.034943200000000, -1.526766430000000 ]- # 11 (O) - [ -1.086877420000000, -0.452359740000000, 0.487592900000000 ] - [ -0.445938550000000, -2.243890180000000, 0.867520980000000 ] - [ 0.464767130000000, 0.856867840000000, -2.092708120000000 ]- # 12 (O) - [ -1.072636180000000, 0.418856330000000, 0.457254720000000 ] - [ 0.420591670000000, -2.245934550000000, -0.936655300000000 ] - [ 0.474133170000000, -0.843615970000000, -2.054562550000000 ]- # 13 (O) - [ -1.072636180000000, -0.418856330000000, 0.457254720000000 ] - [ -0.420591670000000, -2.245934550000000, 0.936655300000000 ] - [ 0.474133170000000, 0.843615970000000, -2.054562550000000 ]- # 14 (O) - [ -1.086877420000000, 0.452359740000000, 0.487592900000000 ] - [ 0.445938550000000, -2.243890180000000, -0.867520980000000 ] - [ 0.464767130000000, -0.856867840000000, -2.092708120000000 ]dielectric_constant: - [ 3.216851370000000, 0.000000000000000, -0.340704270000000 ] - [ 0.000000000000000, 3.821702850000000, 0.000000000000000 ] - 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