# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/949bc7ee-c633-4013-9467-bc1f517eb080/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 Ca4Mg3H14 / P-62m (189) / materials id 643070](https://mdr.nims.go.jp/datasets/bd7e792c-9304-4d5f-86bc-2b20e4b4e555) ## 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: "P-62m" number: 189 Hall_symbol: "P -6 -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.157642970000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.078821490000000, 5.332675240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.798374170000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.267886730000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.732113270000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 40.078000 - symbol: Mg # 5 coordinates: [ 0.564570300000000, 0.564570300000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 6 coordinates: [ 0.000000000000000, 0.435429700000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 7 coordinates: [ 0.435429700000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: H # 8 coordinates: [ 0.614107760000000, 0.614107760000000, 0.279775710000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.000000000000000, 0.385892240000000, 0.279775710000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.385892240000000, 0.000000000000000, 0.279775710000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.614107760000000, 0.614107760000000, 0.720224290000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.000000000000000, 0.385892240000000, 0.720224290000000 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.385892240000000, 0.000000000000000, 0.720224290000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.263520700000000, 0.263520700000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.000000000000000, 0.736479300000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.736479300000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 17 coordinates: [ 0.228146710000000, 0.228146710000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.000000000000000, 0.771853290000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 19 coordinates: [ 0.771853290000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000000000000000 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ 0.162399802143774, 0.093761569626730, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.187523138948923, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.147093992621474 ] # c*unit_cell: lattice: - [ 6.157642970000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.078821490000000, 5.332675240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.798374170000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.267886730000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.732113270000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 4 - symbol: Mg # 5 coordinates: [ 0.564570300000000, 0.564570300000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.000000000000000, 0.435429700000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 6 - symbol: Mg # 7 coordinates: [ 0.435429700000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.614107760000000, 0.614107760000000, 0.279775710000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.000000000000000, 0.385892240000000, 0.279775710000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.385892240000000, 0.000000000000000, 0.279775710000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.614107760000000, 0.614107760000000, 0.720224290000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.000000000000000, 0.385892240000000, 0.720224290000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.385892240000000, 0.000000000000000, 0.720224290000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.263520700000000, 0.263520700000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.000000000000000, 0.736479300000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.736479300000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.228146710000000, 0.228146710000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.000000000000000, 0.771853290000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.771853290000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 21supercell: lattice: - [ 12.315285940000001, 0.000000000000000, 0.000000000000000 ] # a - [ -6.157642980000000, 10.665350480000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.798374170000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.267886730000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.267886730000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.267886730000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.267886730000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.732113270000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.732113270000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.732113270000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.732113270000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Mg # 17 coordinates: [ 0.282285150000000, 0.282285150000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 18 coordinates: [ 0.782285150000000, 0.282285150000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 19 coordinates: [ 0.282285150000000, 0.782285150000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 20 coordinates: [ 0.782285150000000, 0.782285150000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 21 coordinates: [ 0.000000000000000, 0.217714850000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 22 coordinates: [ 0.500000000000000, 0.217714850000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 23 coordinates: [ 0.000000000000000, 0.717714850000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 24 coordinates: [ 0.500000000000000, 0.717714850000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 25 coordinates: [ 0.217714850000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 26 coordinates: [ 0.717714850000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 27 coordinates: [ 0.217714850000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 28 coordinates: [ 0.717714850000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.307053880000000, 0.307053880000000, 0.279775710000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.807053880000000, 0.307053880000000, 0.279775710000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 31 coordinates: [ 0.307053880000000, 0.807053880000000, 0.279775710000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 32 coordinates: [ 0.807053880000000, 0.807053880000000, 0.279775710000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 33 coordinates: [ 0.000000000000000, 0.192946120000000, 0.279775710000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.500000000000000, 0.192946120000000, 0.279775710000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.000000000000000, 0.692946120000000, 0.279775710000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.500000000000000, 0.692946120000000, 0.279775710000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.192946120000000, 0.000000000000000, 0.279775710000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.692946120000000, 0.000000000000000, 0.279775710000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.192946120000000, 0.500000000000000, 0.279775710000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 40 coordinates: [ 0.692946120000000, 0.500000000000000, 0.279775710000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 41 coordinates: [ 0.307053880000000, 0.307053880000000, 0.720224290000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.807053880000000, 0.307053880000000, 0.720224290000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.307053880000000, 0.807053880000000, 0.720224290000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 44 coordinates: [ 0.807053880000000, 0.807053880000000, 0.720224290000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 45 coordinates: [ 0.000000000000000, 0.192946120000000, 0.720224290000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 46 coordinates: [ 0.500000000000000, 0.192946120000000, 0.720224290000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 47 coordinates: [ 0.000000000000000, 0.692946120000000, 0.720224290000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 48 coordinates: [ 0.500000000000000, 0.692946120000000, 0.720224290000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 49 coordinates: [ 0.192946120000000, 0.000000000000000, 0.720224290000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.692946120000000, 0.000000000000000, 0.720224290000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.192946120000000, 0.500000000000000, 0.720224290000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 52 coordinates: [ 0.692946120000000, 0.500000000000000, 0.720224290000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 53 coordinates: [ 0.131760350000000, 0.131760350000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 54 coordinates: [ 0.631760350000000, 0.131760350000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 55 coordinates: [ 0.131760350000000, 0.631760350000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 56 coordinates: [ 0.631760350000000, 0.631760350000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 57 coordinates: [ 0.000000000000000, 0.368239650000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 58 coordinates: [ 0.500000000000000, 0.368239650000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 59 coordinates: [ 0.000000000000000, 0.868239650000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 60 coordinates: [ 0.500000000000000, 0.868239650000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 61 coordinates: [ 0.368239650000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 62 coordinates: [ 0.868239650000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 63 coordinates: [ 0.368239650000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 64 coordinates: [ 0.868239650000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 65 coordinates: [ 0.114073355000000, 0.114073355000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 66 coordinates: [ 0.614073355000000, 0.114073355000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 67 coordinates: [ 0.114073355000000, 0.614073355000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 68 coordinates: [ 0.614073355000000, 0.614073355000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 69 coordinates: [ 0.000000000000000, 0.385926645000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 70 coordinates: [ 0.500000000000000, 0.385926645000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 71 coordinates: [ 0.000000000000000, 0.885926645000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 72 coordinates: [ 0.500000000000000, 0.885926645000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 73 coordinates: [ 0.385926645000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 74 coordinates: [ 0.885926645000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 75 coordinates: [ 0.385926645000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 76 coordinates: [ 0.885926645000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 77 coordinates: [ 0.333333335000000, 0.166666665000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 78 coordinates: [ 0.833333335000000, 0.166666665000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 79 coordinates: [ 0.333333335000000, 0.666666665000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 80 coordinates: [ 0.833333335000000, 0.666666665000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 81 coordinates: [ 0.166666665000000, 0.333333335000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 82 coordinates: [ 0.666666665000000, 0.333333335000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 83 coordinates: [ 0.166666665000000, 0.833333335000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 84 coordinates: [ 0.666666665000000, 0.833333335000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 81born_effective_charge:- # 1 (Ca) - [ 1.714679130000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.714679130000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.812852120000000 ]- # 2 (Ca) - [ 1.714679130000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.714679130000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.812852120000000 ]- # 3 (Ca) - [ 2.115506750000000, -0.003599900000000, 0.000000000000000 ] - [ 0.003599900000000, 2.115506750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.936191770000000 ]- # 4 (Ca) - [ 2.115506749997994, 0.003599900003475, 0.000000000000000 ] - [ -0.003599899996525, 2.115506750002007, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.936191770000000 ]- # 5 (Mg) - [ 1.891313440000000, 0.138038870000000, 0.000000000000000 ] - [ 0.138038870000000, 2.050707000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.649235590000000 ]- # 6 (Mg) - [ 1.891313441870302, -0.138038871108052, 0.000000000000000 ] - [ -0.138038871051587, 2.050706998129697, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.649235590000000 ]- # 7 (Mg) - [ 2.130403778129698, 0.000000000841528, 0.000000000000000 ] - [ 0.000000001318111, 1.811616661870302, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.649235590000000 ]- # 8 (H) - [ -0.886989760000000, -0.026800510000000, 0.050726860000000 ] - [ -0.026800510000000, -0.917936320000000, 0.087861500000000 ] - [ 0.017036160000000, 0.029507490000000, -0.983292710000000 ]- # 9 (H) - [ -0.886989757505621, 0.026800508565351, 0.050726860981198 ] - [ 0.026800508554388, -0.917936322494379, -0.087861499338381 ] - [ 0.017036155953135, -0.029507492368405, -0.983292710000000 ]- # 10 (H) - [ -0.933409602494379, 0.000000001486395, -0.101453720981198 ] - [ 0.000000001393866, -0.871516477505621, -0.000000000661619 ] - [ -0.034072315953135, 0.000000002368405, -0.983292710000000 ]- # 11 (H) - [ -0.886989760000000, -0.026800510000000, -0.050726860000000 ] - [ -0.026800510000000, -0.917936320000000, -0.087861500000000 ] - [ -0.017036160000000, -0.029507490000000, -0.983292710000000 ]- # 12 (H) - [ -0.886989757505621, 0.026800508565351, -0.050726860981198 ] - [ 0.026800508554388, -0.917936322494379, 0.087861499338381 ] - [ -0.017036155953135, 0.029507492368405, -0.983292710000000 ]- # 13 (H) - [ -0.933409602494379, 0.000000001486395, 0.101453720981198 ] - [ 0.000000001393866, -0.871516477505621, 0.000000000661619 ] - [ 0.034072315953135, -0.000000002368405, -0.983292710000000 ]- # 14 (H) - [ -0.959117130000000, -0.080169450000000, 0.000000000000000 ] - [ -0.080169450000000, -1.051688830000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.837876440000000 ]- # 15 (H) - [ -0.959117124692574, 0.080169446952153, 0.000000000000000 ] - [ 0.080169446919359, -1.051688835307427, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.837876440000000 ]- # 16 (H) - [ -1.097974685307426, 0.000000003202638, 0.000000000000000 ] - [ 0.000000002925851, -0.912831274692574, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.837876440000000 ]- # 17 (H) - [ -1.031501230000000, -0.013787220000000, 0.000000000000000 ] - [ -0.013787220000000, -1.047421340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.842060110000000 ]- # 18 (H) - [ -1.031501229732435, 0.013787219848341, 0.000000000000000 ] - [ 0.013787219842702, -1.047421340267565, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.842060110000000 ]- # 19 (H) - [ -1.055381395267565, 0.000000000178279, 0.000000000000000 ] - [ 0.000000000130678, -1.023541174732435, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.842060110000000 ]- # 20 (H) - [ -1.012015680000000, 0.015002450000000, 0.000000000000000 ] - [ -0.015002450000000, -1.012015680000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.753114310000000 ]- # 21 (H) - [ -1.012015679991638, -0.015002450014483, 0.000000000000000 ] - [ 0.015002449985517, -1.012015680008362, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.753114310000000 ]dielectric_constant: - [ 4.771151850000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 4.771151850000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.437835250000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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