# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cd3c59a2-8ddb-4508-bb06-1499050b73c7/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 CsLi(H2N)2 / P6_222 (180) / materials id 642740](https://mdr.nims.go.jp/datasets/5c8a5c17-416b-4280-8e04-294f87515128) ## 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: "P6_222" number: 180 Hall_symbol: "P 62 2c (0 0 1)"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.225942760000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.112971380000000, 5.391824590000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.225592360000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.833333330000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.166666670000000 ] mass: 132.905452 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333330000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666670000000 ] mass: 6.941000 - symbol: H # 7 coordinates: [ 0.410034430000000, 0.094671930000000, 0.114587070000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.905328070000000, 0.315362490000000, 0.781253740000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.684637510000000, 0.589965570000000, 0.447920400000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.589965570000000, 0.905328070000000, 0.114587070000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.094671930000000, 0.684637510000000, 0.781253740000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.315362490000000, 0.410034430000000, 0.447920400000000 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.094671930000000, 0.410034430000000, 0.552079600000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.315362490000000, 0.905328070000000, 0.885412930000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.589965570000000, 0.684637510000000, 0.218746260000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.905328070000000, 0.589965570000000, 0.552079600000000 ] mass: 1.007940 - symbol: H # 17 coordinates: [ 0.684637510000000, 0.094671930000000, 0.885412930000000 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.410034430000000, 0.315362490000000, 0.218746260000000 ] mass: 1.007940 - symbol: N # 19 coordinates: [ 0.145679000000000, 0.854321000000000, 0.833333330000000 ] mass: 14.006700 - symbol: N # 20 coordinates: [ 0.145679000000000, 0.291358010000000, 0.500000000000000 ] mass: 14.006700 - symbol: N # 21 coordinates: [ 0.708641990000000, 0.854321000000000, 0.166666670000000 ] mass: 14.006700 - symbol: N # 22 coordinates: [ 0.854321000000000, 0.145679000000000, 0.833333330000000 ] mass: 14.006700 - symbol: N # 23 coordinates: [ 0.854321000000000, 0.708641990000000, 0.500000000000000 ] mass: 14.006700 - symbol: N # 24 coordinates: [ 0.291358010000000, 0.145679000000000, 0.166666670000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.160618245067194, 0.092732987072193, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.185465974144385, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.121571791578546 ] # c*unit_cell: lattice: - [ 6.225942760000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.112971380000000, 5.391824590000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.225592360000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.833333330000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.166666670000000 ] mass: 132.905452 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333330000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666670000000 ] mass: 6.941000 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.410034430000000, 0.094671930000000, 0.114587070000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.905328070000000, 0.315362490000000, 0.781253740000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.684637510000000, 0.589965570000000, 0.447920400000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.589965570000000, 0.905328070000000, 0.114587070000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.094671930000000, 0.684637510000000, 0.781253740000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.315362490000000, 0.410034430000000, 0.447920400000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.094671930000000, 0.410034430000000, 0.552079600000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.315362490000000, 0.905328070000000, 0.885412930000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.589965570000000, 0.684637510000000, 0.218746260000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.905328070000000, 0.589965570000000, 0.552079600000000 ] mass: 1.007940 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.684637510000000, 0.094671930000000, 0.885412930000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.410034430000000, 0.315362490000000, 0.218746260000000 ] mass: 1.007940 reduced_to: 18 - symbol: N # 19 coordinates: [ 0.145679000000000, 0.854321000000000, 0.833333330000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 20 coordinates: [ 0.145679000000000, 0.291358010000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 20 - symbol: N # 21 coordinates: [ 0.708641990000000, 0.854321000000000, 0.166666670000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 22 coordinates: [ 0.854321000000000, 0.145679000000000, 0.833333330000000 ] mass: 14.006700 reduced_to: 22 - symbol: N # 23 coordinates: [ 0.854321000000000, 0.708641990000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 23 - symbol: N # 24 coordinates: [ 0.291358010000000, 0.145679000000000, 0.166666670000000 ] mass: 14.006700 reduced_to: 24supercell: lattice: - [ 12.451885519999999, 0.000000000000000, 0.000000000000000 ] # a - [ -6.225942760000000, 10.783649179999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.225592360000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.833333330000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.833333330000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.833333330000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.833333330000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.166666670000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.166666670000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.166666670000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.166666670000000 ] mass: 132.905452 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333330000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333330000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333330000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333330000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666670000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666670000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666670000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666670000000 ] mass: 6.941000 reduced_to: 21 - symbol: H # 25 coordinates: [ 0.205017215000000, 0.047335965000000, 0.114587070000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.705017215000000, 0.047335965000000, 0.114587070000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.205017215000000, 0.547335965000000, 0.114587070000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.705017215000000, 0.547335965000000, 0.114587070000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.452664035000000, 0.157681245000000, 0.781253740000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.952664035000000, 0.157681245000000, 0.781253740000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 31 coordinates: [ 0.452664035000000, 0.657681245000000, 0.781253740000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 32 coordinates: [ 0.952664035000000, 0.657681245000000, 0.781253740000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 33 coordinates: [ 0.342318755000000, 0.294982785000000, 0.447920400000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.842318755000000, 0.294982785000000, 0.447920400000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.342318755000000, 0.794982785000000, 0.447920400000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.842318755000000, 0.794982785000000, 0.447920400000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.294982785000000, 0.452664035000000, 0.114587070000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.794982785000000, 0.452664035000000, 0.114587070000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.294982785000000, 0.952664035000000, 0.114587070000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 40 coordinates: [ 0.794982785000000, 0.952664035000000, 0.114587070000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 41 coordinates: [ 0.047335965000000, 0.342318755000000, 0.781253740000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.547335965000000, 0.342318755000000, 0.781253740000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.047335965000000, 0.842318755000000, 0.781253740000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 44 coordinates: [ 0.547335965000000, 0.842318755000000, 0.781253740000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 45 coordinates: [ 0.157681245000000, 0.205017215000000, 0.447920400000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 46 coordinates: [ 0.657681245000000, 0.205017215000000, 0.447920400000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 47 coordinates: [ 0.157681245000000, 0.705017215000000, 0.447920400000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 48 coordinates: [ 0.657681245000000, 0.705017215000000, 0.447920400000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 49 coordinates: [ 0.047335965000000, 0.205017215000000, 0.552079600000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.547335965000000, 0.205017215000000, 0.552079600000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.047335965000000, 0.705017215000000, 0.552079600000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 52 coordinates: [ 0.547335965000000, 0.705017215000000, 0.552079600000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 53 coordinates: [ 0.157681245000000, 0.452664035000000, 0.885412930000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 54 coordinates: [ 0.657681245000000, 0.452664035000000, 0.885412930000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 55 coordinates: [ 0.157681245000000, 0.952664035000000, 0.885412930000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 56 coordinates: [ 0.657681245000000, 0.952664035000000, 0.885412930000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 57 coordinates: [ 0.294982785000000, 0.342318755000000, 0.218746260000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 58 coordinates: [ 0.794982785000000, 0.342318755000000, 0.218746260000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 59 coordinates: [ 0.294982785000000, 0.842318755000000, 0.218746260000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 60 coordinates: [ 0.794982785000000, 0.842318755000000, 0.218746260000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 61 coordinates: [ 0.452664035000000, 0.294982785000000, 0.552079600000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 62 coordinates: [ 0.952664035000000, 0.294982785000000, 0.552079600000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 63 coordinates: [ 0.452664035000000, 0.794982785000000, 0.552079600000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 64 coordinates: [ 0.952664035000000, 0.794982785000000, 0.552079600000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 65 coordinates: [ 0.342318755000000, 0.047335965000000, 0.885412930000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 66 coordinates: [ 0.842318755000000, 0.047335965000000, 0.885412930000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 67 coordinates: [ 0.342318755000000, 0.547335965000000, 0.885412930000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 68 coordinates: [ 0.842318755000000, 0.547335965000000, 0.885412930000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 69 coordinates: [ 0.205017215000000, 0.157681245000000, 0.218746260000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 70 coordinates: [ 0.705017215000000, 0.157681245000000, 0.218746260000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 71 coordinates: [ 0.205017215000000, 0.657681245000000, 0.218746260000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 72 coordinates: [ 0.705017215000000, 0.657681245000000, 0.218746260000000 ] mass: 1.007940 reduced_to: 69 - symbol: N # 73 coordinates: [ 0.072839500000000, 0.427160500000000, 0.833333330000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 74 coordinates: [ 0.572839500000000, 0.427160500000000, 0.833333330000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 75 coordinates: [ 0.072839500000000, 0.927160500000000, 0.833333330000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 76 coordinates: [ 0.572839500000000, 0.927160500000000, 0.833333330000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 77 coordinates: [ 0.072839500000000, 0.145679005000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 78 coordinates: [ 0.572839500000000, 0.145679005000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 79 coordinates: [ 0.072839500000000, 0.645679005000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 80 coordinates: [ 0.572839500000000, 0.645679005000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 81 coordinates: [ 0.354320995000000, 0.427160500000000, 0.166666670000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 82 coordinates: [ 0.854320995000000, 0.427160500000000, 0.166666670000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 83 coordinates: [ 0.354320995000000, 0.927160500000000, 0.166666670000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 84 coordinates: [ 0.854320995000000, 0.927160500000000, 0.166666670000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 85 coordinates: [ 0.427160500000000, 0.072839500000000, 0.833333330000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 86 coordinates: [ 0.927160500000000, 0.072839500000000, 0.833333330000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 87 coordinates: [ 0.427160500000000, 0.572839500000000, 0.833333330000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 88 coordinates: [ 0.927160500000000, 0.572839500000000, 0.833333330000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 89 coordinates: [ 0.427160500000000, 0.354320995000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 90 coordinates: [ 0.927160500000000, 0.354320995000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 91 coordinates: [ 0.427160500000000, 0.854320995000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 92 coordinates: [ 0.927160500000000, 0.854320995000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 93 coordinates: [ 0.145679005000000, 0.072839500000000, 0.166666670000000 ] mass: 14.006700 reduced_to: 93 - symbol: N # 94 coordinates: [ 0.645679005000000, 0.072839500000000, 0.166666670000000 ] mass: 14.006700 reduced_to: 93 - symbol: N # 95 coordinates: [ 0.145679005000000, 0.572839500000000, 0.166666670000000 ] mass: 14.006700 reduced_to: 93 - symbol: N # 96 coordinates: [ 0.645679005000000, 0.572839500000000, 0.166666670000000 ] mass: 14.006700 reduced_to: 93born_effective_charge:- # 1 (Cs) - [ 1.153047370000000, 0.183651730000000, 0.000000000000000 ] - [ 0.183651730000000, 1.365110120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.239732450000000 ]- # 2 (Cs) - [ 1.471141496128961, -0.000000000560937, 0.000000000000000 ] - [ -0.000000000742674, 1.047015993871039, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.239732450000000 ]- # 3 (Cs) - [ 1.153047368871039, -0.183651729166457, 0.000000000000000 ] - [ -0.183651729529931, 1.365110121128961, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.239732450000000 ]- # 4 (Li) - [ 0.884319330000000, 0.114365170000000, 0.000000000000000 ] - [ 0.114365170000000, 1.016376860000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.020075730000000 ]- # 5 (Li) - [ 1.082405620028126, 0.000000002927099, 0.000000000000000 ] - [ 0.000000002813927, 0.818290569971874, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.020075730000000 ]- # 6 (Li) - [ 0.884319334971874, -0.114365172757340, 0.000000000000000 ] - [ -0.114365172983686, 1.016376855028126, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.020075730000000 ]- # 7 (H) - [ -0.181966210000000, 0.059936420000000, 0.198532790000000 ] - [ 0.016094710000000, 0.205737000000000, -0.079223440000000 ] - [ 0.251993170000000, -0.089998960000000, 0.231796890000000 ]- # 8 (H) - [ 0.141733642538612, 0.170793486923267, -0.030656883418755 ] - [ 0.126951777032968, -0.117962852538612, 0.211546159709272 ] - [ -0.048055199287256, 0.263231966692192, 0.231796890000000 ]- # 9 (H) - [ 0.075888752461388, -0.164967341899376, -0.167875906581245 ] - [ -0.208809052121935, -0.052117962461388, -0.132322719709272 ] - [ -0.203937970712744, -0.173233006692192, 0.231796890000000 ]- # 10 (H) - [ -0.181966210000000, 0.059936420000000, -0.198532790000000 ] - [ 0.016094710000000, 0.205737000000000, 0.079223440000000 ] - [ -0.251993170000000, 0.089998960000000, 0.231796890000000 ]- # 11 (H) - [ 0.141733642538612, 0.170793486923267, 0.030656883418755 ] - [ 0.126951777032968, -0.117962852538612, -0.211546159709272 ] - [ 0.048055199287256, -0.263231966692192, 0.231796890000000 ]- # 12 (H) - [ 0.075888752461388, -0.164967341899376, 0.167875906581245 ] - [ -0.208809052121935, -0.052117962461388, 0.132322719709272 ] - [ 0.203937970712744, 0.173233006692192, 0.231796890000000 ]- # 13 (H) - [ 0.075888752461388, 0.164967341899376, 0.167875906581245 ] - [ 0.208809052121935, -0.052117962461388, -0.132322719709272 ] - [ 0.203937970712744, -0.173233006692192, 0.231796890000000 ]- # 14 (H) - [ -0.181966210000000, -0.059936420000000, -0.198532790000000 ] - 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