# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7ed22bbe-e7d8-4dd2-8f54-702ddf18c4f8/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 Li4H3ClO3 / P2_1/m (11) / materials id 643259](https://mdr.nims.go.jp/datasets/c8370ad2-8563-4c7f-831e-9cb51efbedee) ## 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_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.293738210000000, 0.000000000000000, 0.098807300000000 ] # a - [ 0.000000000000000, 7.274789820000000, 0.000000000000000 ] # b - [ -0.349968890000000, 0.000000000000000, 6.098483200000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.434735170000000, 0.250000000000000, 0.581521320000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.565264830000000, 0.750000000000000, 0.418478680000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.105731280000000, 0.250000000000000, 0.835547510000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.894268720000000, 0.750000000000000, 0.164452490000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.849276450000000, 0.484496790000000, 0.646861830000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.150723550000000, 0.984496790000000, 0.353138170000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.150723550000000, 0.515503210000000, 0.353138170000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.849276450000000, 0.015503210000000, 0.646861830000000 ] mass: 6.941000 - symbol: H # 9 coordinates: [ 0.653038210000000, 0.250000000000000, 0.895512600000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.346961790000000, 0.750000000000000, 0.104487400000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.681855170000000, 0.457303880000000, 0.263233930000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.318144830000000, 0.957303880000000, 0.736766070000000 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.318144830000000, 0.542696120000000, 0.736766070000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.681855170000000, 0.042696120000000, 0.263233930000000 ] mass: 1.007940 - symbol: Cl # 15 coordinates: [ 0.348365050000000, 0.250000000000000, 0.176372630000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.651634950000000, 0.750000000000000, 0.823627370000000 ] mass: 35.453000 - symbol: O # 17 coordinates: [ 0.747215580000000, 0.250000000000000, 0.760475900000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.252784420000000, 0.750000000000000, 0.239524100000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.214007600000000, 0.452382140000000, 0.656287310000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.785992400000000, 0.952382140000000, 0.343712690000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.785992400000000, 0.547617860000000, 0.343712690000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.214007600000000, 0.047617860000000, 0.656287310000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.188700308961545, 0.000000000000000, 0.010828797178605 ] # a* - [ 0.000000000000000, 0.137461016021491, 0.000000000000000 ] # b* - [ -0.003057312355580, 0.000000000000000, 0.163799752008587 ] # c*unit_cell: lattice: - [ 5.293738210000000, 0.000000000000000, 0.098807300000000 ] # a - [ 0.000000000000000, 7.274789820000000, 0.000000000000000 ] # b - [ -0.349968890000000, 0.000000000000000, 6.098483200000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.434735170000000, 0.250000000000000, 0.581521320000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.565264830000000, 0.750000000000000, 0.418478680000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.105731280000000, 0.250000000000000, 0.835547510000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.894268720000000, 0.750000000000000, 0.164452490000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.849276450000000, 0.484496790000000, 0.646861830000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.150723550000000, 0.984496790000000, 0.353138170000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.150723550000000, 0.515503210000000, 0.353138170000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.849276450000000, 0.015503210000000, 0.646861830000000 ] mass: 6.941000 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.653038210000000, 0.250000000000000, 0.895512600000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.346961790000000, 0.750000000000000, 0.104487400000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.681855170000000, 0.457303880000000, 0.263233930000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.318144830000000, 0.957303880000000, 0.736766070000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.318144830000000, 0.542696120000000, 0.736766070000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.681855170000000, 0.042696120000000, 0.263233930000000 ] mass: 1.007940 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.348365050000000, 0.250000000000000, 0.176372630000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.651634950000000, 0.750000000000000, 0.823627370000000 ] mass: 35.453000 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.747215580000000, 0.250000000000000, 0.760475900000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.252784420000000, 0.750000000000000, 0.239524100000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.214007600000000, 0.452382140000000, 0.656287310000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.785992400000000, 0.952382140000000, 0.343712690000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.785992400000000, 0.547617860000000, 0.343712690000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.214007600000000, 0.047617860000000, 0.656287310000000 ] mass: 15.999400 reduced_to: 22supercell: lattice: - [ 10.587476420000000, 0.000000000000000, 0.197614600000000 ] # a - [ 0.000000000000000, 7.274789820000000, 0.000000000000000 ] # b - [ -0.699937780000000, 0.000000000000000, 12.196966400000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.217367585000000, 0.250000000000000, 0.290760660000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.717367585000000, 0.250000000000000, 0.290760660000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.217367585000000, 0.250000000000000, 0.790760660000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.717367585000000, 0.250000000000000, 0.790760660000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.282632415000000, 0.750000000000000, 0.209239340000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.782632415000000, 0.750000000000000, 0.209239340000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.282632415000000, 0.750000000000000, 0.709239340000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.782632415000000, 0.750000000000000, 0.709239340000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.052865640000000, 0.250000000000000, 0.417773755000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.552865640000000, 0.250000000000000, 0.417773755000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.052865640000000, 0.250000000000000, 0.917773755000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.552865640000000, 0.250000000000000, 0.917773755000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.447134360000000, 0.750000000000000, 0.082226245000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.947134360000000, 0.750000000000000, 0.082226245000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.447134360000000, 0.750000000000000, 0.582226245000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.947134360000000, 0.750000000000000, 0.582226245000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.424638225000000, 0.484496790000000, 0.323430915000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.924638225000000, 0.484496790000000, 0.323430915000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.424638225000000, 0.484496790000000, 0.823430915000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.924638225000000, 0.484496790000000, 0.823430915000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.075361775000000, 0.984496790000000, 0.176569085000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.575361775000000, 0.984496790000000, 0.176569085000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.075361775000000, 0.984496790000000, 0.676569085000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 24 coordinates: [ 0.575361775000000, 0.984496790000000, 0.676569085000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 25 coordinates: [ 0.075361775000000, 0.515503210000000, 0.176569085000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.575361775000000, 0.515503210000000, 0.176569085000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.075361775000000, 0.515503210000000, 0.676569085000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.575361775000000, 0.515503210000000, 0.676569085000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.424638225000000, 0.015503210000000, 0.323430915000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.924638225000000, 0.015503210000000, 0.323430915000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 31 coordinates: [ 0.424638225000000, 0.015503210000000, 0.823430915000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 32 coordinates: [ 0.924638225000000, 0.015503210000000, 0.823430915000000 ] mass: 6.941000 reduced_to: 29 - symbol: H # 33 coordinates: [ 0.326519105000000, 0.250000000000000, 0.447756300000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.826519105000000, 0.250000000000000, 0.447756300000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.326519105000000, 0.250000000000000, 0.947756300000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.826519105000000, 0.250000000000000, 0.947756300000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.173480895000000, 0.750000000000000, 0.052243700000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.673480895000000, 0.750000000000000, 0.052243700000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.173480895000000, 0.750000000000000, 0.552243700000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 40 coordinates: [ 0.673480895000000, 0.750000000000000, 0.552243700000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 41 coordinates: [ 0.340927585000000, 0.457303880000000, 0.131616965000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.840927585000000, 0.457303880000000, 0.131616965000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.340927585000000, 0.457303880000000, 0.631616965000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 44 coordinates: [ 0.840927585000000, 0.457303880000000, 0.631616965000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 45 coordinates: [ 0.159072415000000, 0.957303880000000, 0.368383035000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 46 coordinates: [ 0.659072415000000, 0.957303880000000, 0.368383035000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 47 coordinates: [ 0.159072415000000, 0.957303880000000, 0.868383035000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 48 coordinates: [ 0.659072415000000, 0.957303880000000, 0.868383035000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 49 coordinates: [ 0.159072415000000, 0.542696120000000, 0.368383035000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.659072415000000, 0.542696120000000, 0.368383035000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.159072415000000, 0.542696120000000, 0.868383035000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 52 coordinates: [ 0.659072415000000, 0.542696120000000, 0.868383035000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 53 coordinates: [ 0.340927585000000, 0.042696120000000, 0.131616965000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 54 coordinates: [ 0.840927585000000, 0.042696120000000, 0.131616965000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 55 coordinates: [ 0.340927585000000, 0.042696120000000, 0.631616965000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 56 coordinates: [ 0.840927585000000, 0.042696120000000, 0.631616965000000 ] mass: 1.007940 reduced_to: 53 - symbol: Cl # 57 coordinates: [ 0.174182525000000, 0.250000000000000, 0.088186315000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.674182525000000, 0.250000000000000, 0.088186315000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.174182525000000, 0.250000000000000, 0.588186315000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.674182525000000, 0.250000000000000, 0.588186315000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.325817475000000, 0.750000000000000, 0.411813685000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.825817475000000, 0.750000000000000, 0.411813685000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.325817475000000, 0.750000000000000, 0.911813685000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 64 coordinates: [ 0.825817475000000, 0.750000000000000, 0.911813685000000 ] mass: 35.453000 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.373607790000000, 0.250000000000000, 0.380237950000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.873607790000000, 0.250000000000000, 0.380237950000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.373607790000000, 0.250000000000000, 0.880237950000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.873607790000000, 0.250000000000000, 0.880237950000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.126392210000000, 0.750000000000000, 0.119762050000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.626392210000000, 0.750000000000000, 0.119762050000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.126392210000000, 0.750000000000000, 0.619762050000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.626392210000000, 0.750000000000000, 0.619762050000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.107003800000000, 0.452382140000000, 0.328143655000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.607003800000000, 0.452382140000000, 0.328143655000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.107003800000000, 0.452382140000000, 0.828143655000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.607003800000000, 0.452382140000000, 0.828143655000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.392996200000000, 0.952382140000000, 0.171856345000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.892996200000000, 0.952382140000000, 0.171856345000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.392996200000000, 0.952382140000000, 0.671856345000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.892996200000000, 0.952382140000000, 0.671856345000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.392996200000000, 0.547617860000000, 0.171856345000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.892996200000000, 0.547617860000000, 0.171856345000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.392996200000000, 0.547617860000000, 0.671856345000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.892996200000000, 0.547617860000000, 0.671856345000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.107003800000000, 0.047617860000000, 0.328143655000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.607003800000000, 0.047617860000000, 0.328143655000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.107003800000000, 0.047617860000000, 0.828143655000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.607003800000000, 0.047617860000000, 0.828143655000000 ] mass: 15.999400 reduced_to: 85born_effective_charge:- # 1 (Li) - [ 0.852984320000000, 0.000000000000000, 0.009324250000000 ] - [ 0.000000000000000, 0.938309390000000, 0.000000000000000 ] - [ 0.025811290000000, 0.000000000000000, 1.091069890000000 ]- # 2 (Li) - [ 0.852984320000000, 0.000000000000000, 0.009324250000000 ] - [ 0.000000000000000, 0.938309390000000, 0.000000000000000 ] - [ 0.025811290000000, 0.000000000000000, 1.091069890000000 ]- # 3 (Li) - [ 1.006256370000000, 0.000000000000000, 0.097956270000000 ] - [ 0.000000000000000, 0.873293540000000, 0.000000000000000 ] - [ 0.088349820000000, 0.000000000000000, 0.997798550000000 ]- # 4 (Li) - [ 1.006256370000000, 0.000000000000000, 0.097956270000000 ] - [ 0.000000000000000, 0.873293540000000, 0.000000000000000 ] - [ 0.088349820000000, 0.000000000000000, 0.997798550000000 ]- # 5 (Li) - [ 1.014011510000000, -0.105487690000000, -0.043368950000000 ] - [ -0.069875290000000, 0.982189860000000, 0.025054420000000 ] - [ -0.050516490000000, -0.022649820000000, 0.894861270000000 ]- # 6 (Li) - [ 1.014011510000000, 0.105487690000000, -0.043368950000000 ] - [ 0.069875290000000, 0.982189860000000, -0.025054420000000 ] - [ -0.050516490000000, 0.022649820000000, 0.894861270000000 ]- # 7 (Li) - [ 1.014011510000000, -0.105487690000000, -0.043368950000000 ] - [ -0.069875290000000, 0.982189860000000, 0.025054420000000 ] - [ -0.050516490000000, -0.022649820000000, 0.894861270000000 ]- # 8 (Li) - [ 1.014011510000000, 0.105487690000000, -0.043368950000000 ] - [ 0.069875290000000, 0.982189860000000, -0.025054420000000 ] - [ -0.050516490000000, 0.022649820000000, 0.894861270000000 ]- # 9 (H) - [ 0.428260170000000, 0.000000000000000, -0.114133370000000 ] - [ 0.000000000000000, 0.333581570000000, 0.000000000000000 ] - [ -0.146478840000000, 0.000000000000000, 0.422706810000000 ]- # 10 (H) - [ 0.428260170000000, 0.000000000000000, -0.114133370000000 ] - [ 0.000000000000000, 0.333581570000000, 0.000000000000000 ] - [ -0.146478840000000, 0.000000000000000, 0.422706810000000 ]- # 11 (H) - [ 0.444966310000000, 0.118261150000000, 0.036327560000000 ] - [ 0.138713460000000, 0.425022270000000, 0.001752280000000 ] - [ 0.044846360000000, -0.003782290000000, 0.295056610000000 ]- # 12 (H) - [ 0.444966310000000, -0.118261150000000, 0.036327560000000 ] - [ -0.138713460000000, 0.425022270000000, -0.001752280000000 ] - [ 0.044846360000000, 0.003782290000000, 0.295056610000000 ]- # 13 (H) - [ 0.444966310000000, 0.118261150000000, 0.036327560000000 ] - [ 0.138713460000000, 0.425022270000000, 0.001752280000000 ] - [ 0.044846360000000, -0.003782290000000, 0.295056610000000 ]- # 14 (H) - [ 0.444966310000000, -0.118261150000000, 0.036327560000000 ] - [ -0.138713460000000, 0.425022270000000, -0.001752280000000 ] - [ 0.044846360000000, 0.003782290000000, 0.295056610000000 ]- # 15 (Cl) - [ -1.019154290000000, 0.000000000000000, -0.000589970000000 ] - [ 0.000000000000000, -0.985637910000000, 0.000000000000000 ] - 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