# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/db02847f-191b-4562-835c-86374a05db12/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 CaAlH5 / P2_12_12_1 (19) / materials id 583071](https://mdr.nims.go.jp/datasets/ed8e2691-010a-4e63-80da-5ccc19d2ca58) ## 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_12_12_1" number: 19 Hall_symbol: "P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.193792850000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.849079770000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.930930249999999 ] # c points: - symbol: Ca # 1 coordinates: [ 0.203223020000000, 0.136040860000000, 0.838611460000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.703223020000000, 0.363959140000000, 0.161388540000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.796776980000000, 0.636040860000000, 0.661388540000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.296776980000000, 0.863959140000000, 0.338611460000000 ] mass: 40.078000 - symbol: Al # 5 coordinates: [ 0.688922190000000, 0.379800050000000, 0.415298560000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.811077810000000, 0.620199950000000, 0.915298560000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.311077810000000, 0.879800050000000, 0.084701440000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.188922190000000, 0.120199950000000, 0.584701440000000 ] mass: 26.981539 - symbol: H # 9 coordinates: [ 0.488395990000000, 0.125777540000000, 0.005772280000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.830131850000000, 0.622318670000000, 0.323269600000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.491308770000000, 0.609720690000000, 0.007139600000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.178667400000000, 0.614778910000000, 0.167900970000000 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.859467010000000, 0.127314550000000, 0.673928780000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.321332600000000, 0.385221090000000, 0.667900970000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.991308770000000, 0.890279310000000, 0.992860400000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.821332600000000, 0.114778910000000, 0.332099030000000 ] mass: 1.007940 - symbol: H # 17 coordinates: [ 0.330131850000000, 0.877681330000000, 0.676730400000000 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.011604010000000, 0.874222460000000, 0.505772280000000 ] mass: 1.007940 - symbol: H # 19 coordinates: [ 0.508691230000000, 0.109720690000000, 0.492860400000000 ] mass: 1.007940 - symbol: H # 20 coordinates: [ 0.511604010000000, 0.625777540000000, 0.494227720000000 ] mass: 1.007940 - symbol: H # 21 coordinates: [ 0.140532990000000, 0.627314550000000, 0.826071220000000 ] mass: 1.007940 - symbol: H # 22 coordinates: [ 0.359467010000000, 0.372685450000000, 0.326071220000000 ] mass: 1.007940 - symbol: H # 23 coordinates: [ 0.640532990000000, 0.872685450000000, 0.173928780000000 ] mass: 1.007940 - symbol: H # 24 coordinates: [ 0.669868150000000, 0.377681330000000, 0.823269600000000 ] mass: 1.007940 - symbol: H # 25 coordinates: [ 0.988395990000000, 0.374222460000000, 0.994227720000000 ] mass: 1.007940 - symbol: H # 26 coordinates: [ 0.169868150000000, 0.122318670000000, 0.176730400000000 ] mass: 1.007940 - symbol: H # 27 coordinates: [ 0.008691230000000, 0.390279310000000, 0.507139600000000 ] mass: 1.007940 - symbol: H # 28 coordinates: [ 0.678667400000000, 0.885221090000000, 0.832099030000000 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ 0.238447638156472, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.206224695701387, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.083815761138994 ] # c*unit_cell: lattice: - [ 4.193792850000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.849079770000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.930930249999999 ] # c points: - symbol: Ca # 1 coordinates: [ 0.203223020000000, 0.136040860000000, 0.838611460000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.703223020000000, 0.363959140000000, 0.161388540000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.796776980000000, 0.636040860000000, 0.661388540000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.296776980000000, 0.863959140000000, 0.338611460000000 ] mass: 40.078000 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.688922190000000, 0.379800050000000, 0.415298560000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.811077810000000, 0.620199950000000, 0.915298560000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.311077810000000, 0.879800050000000, 0.084701440000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.188922190000000, 0.120199950000000, 0.584701440000000 ] mass: 26.981539 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.488395990000000, 0.125777540000000, 0.005772280000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.830131850000000, 0.622318670000000, 0.323269600000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.491308770000000, 0.609720690000000, 0.007139600000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.178667400000000, 0.614778910000000, 0.167900970000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.859467010000000, 0.127314550000000, 0.673928780000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.321332600000000, 0.385221090000000, 0.667900970000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.991308770000000, 0.890279310000000, 0.992860400000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.821332600000000, 0.114778910000000, 0.332099030000000 ] mass: 1.007940 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.330131850000000, 0.877681330000000, 0.676730400000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.011604010000000, 0.874222460000000, 0.505772280000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.508691230000000, 0.109720690000000, 0.492860400000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.511604010000000, 0.625777540000000, 0.494227720000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.140532990000000, 0.627314550000000, 0.826071220000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.359467010000000, 0.372685450000000, 0.326071220000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.640532990000000, 0.872685450000000, 0.173928780000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 24 coordinates: [ 0.669868150000000, 0.377681330000000, 0.823269600000000 ] mass: 1.007940 reduced_to: 24 - symbol: H # 25 coordinates: [ 0.988395990000000, 0.374222460000000, 0.994227720000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.169868150000000, 0.122318670000000, 0.176730400000000 ] mass: 1.007940 reduced_to: 26 - symbol: H # 27 coordinates: [ 0.008691230000000, 0.390279310000000, 0.507139600000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 28 coordinates: [ 0.678667400000000, 0.885221090000000, 0.832099030000000 ] mass: 1.007940 reduced_to: 28supercell: lattice: - [ 8.387585700000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.698159540000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.930930249999999 ] # c points: - symbol: Ca # 1 coordinates: [ 0.101611510000000, 0.068020430000000, 0.838611460000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.601611510000000, 0.068020430000000, 0.838611460000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.101611510000000, 0.568020430000000, 0.838611460000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.601611510000000, 0.568020430000000, 0.838611460000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.351611510000000, 0.181979570000000, 0.161388540000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.851611510000000, 0.181979570000000, 0.161388540000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 7 coordinates: [ 0.351611510000000, 0.681979570000000, 0.161388540000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 8 coordinates: [ 0.851611510000000, 0.681979570000000, 0.161388540000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 9 coordinates: [ 0.398388490000000, 0.318020430000000, 0.661388540000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.898388490000000, 0.318020430000000, 0.661388540000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 11 coordinates: [ 0.398388490000000, 0.818020430000000, 0.661388540000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 12 coordinates: [ 0.898388490000000, 0.818020430000000, 0.661388540000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 13 coordinates: [ 0.148388490000000, 0.431979570000000, 0.338611460000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.648388490000000, 0.431979570000000, 0.338611460000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 15 coordinates: [ 0.148388490000000, 0.931979570000000, 0.338611460000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 16 coordinates: [ 0.648388490000000, 0.931979570000000, 0.338611460000000 ] mass: 40.078000 reduced_to: 13 - symbol: Al # 17 coordinates: [ 0.344461095000000, 0.189900025000000, 0.415298560000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.844461095000000, 0.189900025000000, 0.415298560000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 19 coordinates: [ 0.344461095000000, 0.689900025000000, 0.415298560000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 20 coordinates: [ 0.844461095000000, 0.689900025000000, 0.415298560000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 21 coordinates: [ 0.405538905000000, 0.310099975000000, 0.915298560000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.905538905000000, 0.310099975000000, 0.915298560000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 23 coordinates: [ 0.405538905000000, 0.810099975000000, 0.915298560000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 24 coordinates: [ 0.905538905000000, 0.810099975000000, 0.915298560000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 25 coordinates: [ 0.155538905000000, 0.439900025000000, 0.084701440000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.655538905000000, 0.439900025000000, 0.084701440000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 27 coordinates: [ 0.155538905000000, 0.939900025000000, 0.084701440000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 28 coordinates: [ 0.655538905000000, 0.939900025000000, 0.084701440000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 29 coordinates: [ 0.094461095000000, 0.060099975000000, 0.584701440000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 30 coordinates: [ 0.594461095000000, 0.060099975000000, 0.584701440000000 ] mass: 26.981539 reduced_to: 29 - 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symbol: H # 94 coordinates: [ 0.834934075000000, 0.188840665000000, 0.823269600000000 ] mass: 1.007940 reduced_to: 93 - symbol: H # 95 coordinates: [ 0.334934075000000, 0.688840665000000, 0.823269600000000 ] mass: 1.007940 reduced_to: 93 - symbol: H # 96 coordinates: [ 0.834934075000000, 0.688840665000000, 0.823269600000000 ] mass: 1.007940 reduced_to: 93 - symbol: H # 97 coordinates: [ 0.494197995000000, 0.187111230000000, 0.994227720000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 98 coordinates: [ 0.994197995000000, 0.187111230000000, 0.994227720000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 99 coordinates: [ 0.494197995000000, 0.687111230000000, 0.994227720000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 100 coordinates: [ 0.994197995000000, 0.687111230000000, 0.994227720000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 101 coordinates: [ 0.084934075000000, 0.061159335000000, 0.176730400000000 ] mass: 1.007940 reduced_to: 101 - symbol: H # 102 coordinates: [ 0.584934075000000, 0.061159335000000, 0.176730400000000 ] mass: 1.007940 reduced_to: 101 - symbol: H # 103 coordinates: [ 0.084934075000000, 0.561159335000000, 0.176730400000000 ] mass: 1.007940 reduced_to: 101 - symbol: H # 104 coordinates: [ 0.584934075000000, 0.561159335000000, 0.176730400000000 ] mass: 1.007940 reduced_to: 101 - symbol: H # 105 coordinates: [ 0.004345615000000, 0.195139655000000, 0.507139600000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 106 coordinates: [ 0.504345615000000, 0.195139655000000, 0.507139600000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 107 coordinates: [ 0.004345615000000, 0.695139655000000, 0.507139600000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 108 coordinates: [ 0.504345615000000, 0.695139655000000, 0.507139600000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 109 coordinates: [ 0.339333700000000, 0.442610545000000, 0.832099030000000 ] mass: 1.007940 reduced_to: 109 - symbol: H # 110 coordinates: [ 0.839333700000000, 0.442610545000000, 0.832099030000000 ] mass: 1.007940 reduced_to: 109 - symbol: H # 111 coordinates: [ 0.339333700000000, 0.942610545000000, 0.832099030000000 ] mass: 1.007940 reduced_to: 109 - symbol: H # 112 coordinates: [ 0.839333700000000, 0.942610545000000, 0.832099030000000 ] mass: 1.007940 reduced_to: 109born_effective_charge:- # 1 (Ca) - [ 2.298722210000000, -0.083269870000000, -0.071696910000000 ] - [ -0.042396050000000, 2.440420970000000, -0.054365690000000 ] - [ -0.011351060000000, -0.055024710000000, 2.506708380000000 ]- # 2 (Ca) - [ 2.298722210000000, 0.083269870000000, 0.071696910000000 ] - [ 0.042396050000000, 2.440420970000000, -0.054365690000000 ] - [ 0.011351060000000, -0.055024710000000, 2.506708380000000 ]- # 3 (Ca) - [ 2.298722210000000, 0.083269870000000, -0.071696910000000 ] - [ 0.042396050000000, 2.440420970000000, 0.054365690000000 ] - [ -0.011351060000000, 0.055024710000000, 2.506708380000000 ]- # 4 (Ca) - [ 2.298722210000000, -0.083269870000000, 0.071696910000000 ] - [ -0.042396050000000, 2.440420970000000, 0.054365690000000 ] - [ 0.011351060000000, 0.055024710000000, 2.506708380000000 ]- # 5 (Al) - [ 2.129321380000000, 0.279622850000000, 0.058416880000000 ] - [ -0.017970540000000, 2.104104920000000, -0.125157960000000 ] - [ 0.144472690000000, -0.139946090000000, 2.259070040000000 ]- # 6 (Al) - [ 2.129321380000000, 0.279622850000000, -0.058416880000000 ] - [ -0.017970540000000, 2.104104920000000, 0.125157960000000 ] - [ -0.144472690000000, 0.139946090000000, 2.259070040000000 ]- # 7 (Al) - [ 2.129321380000000, -0.279622850000000, 0.058416880000000 ] - [ 0.017970540000000, 2.104104920000000, 0.125157960000000 ] - [ 0.144472690000000, 0.139946090000000, 2.259070040000000 ]- # 8 (Al) - [ 2.129321380000000, -0.279622850000000, -0.058416880000000 ] - [ 0.017970540000000, 2.104104920000000, -0.125157960000000 ] - [ -0.144472690000000, -0.139946090000000, 2.259070040000000 ]- # 9 (H) - [ -0.714256260000000, -0.114031750000000, -0.100980120000000 ] - [ -0.156197910000000, -0.894319930000000, 0.021960030000000 ] - [ -0.168113100000000, -0.009104250000000, -1.024749760000000 ]- # 10 (H) - [ -0.963170560000000, -0.095907580000000, -0.009106740000000 ] - [ -0.154085680000000, -0.919582650000000, 0.075176440000000 ] - [ -0.002126360000000, 0.052528840000000, -0.872314340000000 ]- # 11 (H) - [ -0.909651980000000, 0.259587200000000, 0.319609350000000 ] - [ 0.255001710000000, -0.764655250000000, -0.077182130000000 ] - [ 0.276780740000000, -0.100708590000000, -1.013533550000000 ]- # 12 (H) - [ -0.974608270000000, -0.073932520000000, 0.031484580000000 ] - [ -0.140773200000000, -0.907045580000000, 0.059255850000000 ] - [ 0.008489430000000, 0.048854620000000, -0.938072480000000 ]- # 13 (H) - [ -0.866356500000000, 0.028753560000000, 0.000132410000000 ] - [ -0.002094830000000, -1.058922490000000, 0.004397360000000 ] - [ 0.055448020000000, -0.005096630000000, -0.917108310000000 ]- # 14 (H) - [ -0.974608270000000, -0.073932520000000, -0.031484580000000 ] - [ -0.140773200000000, -0.907045580000000, -0.059255850000000 ] - [ -0.008489430000000, -0.048854620000000, -0.938072480000000 ]- # 15 (H) - [ -0.909651980000000, -0.259587200000000, -0.319609350000000 ] - [ -0.255001710000000, -0.764655250000000, -0.077182130000000 ] - [ -0.276780740000000, -0.100708590000000, -1.013533550000000 ]- # 16 (H) - [ -0.974608270000000, 0.073932520000000, 0.031484580000000 ] - [ 0.140773200000000, -0.907045580000000, -0.059255850000000 ] - [ 0.008489430000000, -0.048854620000000, -0.938072480000000 ]- # 17 (H) - [ -0.963170560000000, 0.095907580000000, 0.009106740000000 ] - [ 0.154085680000000, -0.919582650000000, 0.075176440000000 ] - [ 0.002126360000000, 0.052528840000000, -0.872314340000000 ]- # 18 (H) - [ -0.714256260000000, -0.114031750000000, 0.100980120000000 ] - [ -0.156197910000000, -0.894319930000000, -0.021960030000000 ] - [ 0.168113100000000, 0.009104250000000, -1.024749760000000 ]- # 19 (H) - [ -0.909651980000000, -0.259587200000000, 0.319609350000000 ] - [ -0.255001710000000, -0.764655250000000, 0.077182130000000 ] - [ 0.276780740000000, 0.100708590000000, -1.013533550000000 ]- # 20 (H) - [ -0.714256260000000, 0.114031750000000, -0.100980120000000 ] - [ 0.156197910000000, -0.894319930000000, -0.021960030000000 ] - [ -0.168113100000000, 0.009104250000000, -1.024749760000000 ]- # 21 (H) - [ -0.866356500000000, -0.028753560000000, 0.000132410000000 ] - [ 0.002094830000000, -1.058922490000000, -0.004397360000000 ] - [ 0.055448020000000, 0.005096630000000, -0.917108310000000 ]- # 22 (H) - [ -0.866356500000000, -0.028753560000000, -0.000132410000000 ] - [ 0.002094830000000, -1.058922490000000, 0.004397360000000 ] - [ -0.055448020000000, -0.005096630000000, -0.917108310000000 ]- # 23 (H) - [ -0.866356500000000, 0.028753560000000, -0.000132410000000 ] - [ -0.002094830000000, -1.058922490000000, -0.004397360000000 ] - [ -0.055448020000000, 0.005096630000000, -0.917108310000000 ]- # 24 (H) - [ -0.963170560000000, -0.095907580000000, 0.009106740000000 ] - [ -0.154085680000000, -0.919582650000000, -0.075176440000000 ] - [ 0.002126360000000, -0.052528840000000, -0.872314340000000 ]- # 25 (H) - [ -0.714256260000000, 0.114031750000000, 0.100980120000000 ] - [ 0.156197910000000, -0.894319930000000, 0.021960030000000 ] - [ 0.168113100000000, -0.009104250000000, -1.024749760000000 ]- # 26 (H) - [ -0.963170560000000, 0.095907580000000, -0.009106740000000 ] - [ 0.154085680000000, -0.919582650000000, -0.075176440000000 ] - [ -0.002126360000000, -0.052528840000000, -0.872314340000000 ]- # 27 (H) - [ -0.909651980000000, 0.259587200000000, -0.319609350000000 ] - [ 0.255001710000000, -0.764655250000000, 0.077182130000000 ] - [ -0.276780740000000, 0.100708590000000, -1.013533550000000 ]- # 28 (H) - [ -0.974608270000000, 0.073932520000000, -0.031484580000000 ] - [ 0.140773200000000, -0.907045580000000, 0.059255850000000 ] - [ -0.008489430000000, 0.048854620000000, -0.938072480000000 ]dielectric_constant: - [ 5.564177480000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.593692650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.650672850000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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