# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/79ef8bcc-05b5-4ec5-8e63-b0ba0994cda4/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 [First-principles lattice thermal conductivity calculation for LiB(HO)4 / Pbca (61) / materials id 23662](https://mdr.nims.go.jp/datasets/8943ad44-b32c-425c-bc9b-879b23f8b31a) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pbca" number: 61 Hall_symbol: "-P 2ac 2ab"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.602676790000002, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: H # 13 coordinates: [ 0.022716050000004, 0.383286560000000, 0.752879970000005 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.522716050000004, 0.116713440000000, 0.247120029999995 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.977283949999996, 0.883286560000000, 0.747120029999995 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.477283949999996, 0.616713440000000, 0.252879970000005 ] mass: 1.007940 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.105237399999999, 0.979041440000005, 0.411065550000003 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.605237399999999, 0.520958559999995, 0.588934449999997 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.894762600000001, 0.479041440000005, 0.088934449999997 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.394762600000001, 0.020958559999995, 0.911065550000003 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.894762600000001, 0.020958559999995, 0.588934449999997 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.394762600000001, 0.479041440000005, 0.411065550000003 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.105237399999999, 0.520958559999995, 0.911065550000003 ] mass: 1.007940 reduced_to: 23 - symbol: H # 24 coordinates: [ 0.605237399999999, 0.979041440000005, 0.088934449999997 ] mass: 1.007940 reduced_to: 24 - symbol: H # 25 coordinates: [ 0.651365330000000, 0.893545560000003, 0.475670609999998 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.151365330000000, 0.606454439999997, 0.524329390000002 ] mass: 1.007940 reduced_to: 26 - symbol: H # 27 coordinates: [ 0.348634670000000, 0.393545560000003, 0.024329390000002 ] mass: 1.007940 reduced_to: 27 - symbol: H # 28 coordinates: [ 0.848634670000000, 0.106454439999997, 0.975670609999998 ] mass: 1.007940 reduced_to: 28 - symbol: H # 29 coordinates: [ 0.348634670000000, 0.106454439999997, 0.524329390000002 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.848634670000000, 0.393545560000003, 0.475670609999998 ] mass: 1.007940 reduced_to: 30 - symbol: H # 31 coordinates: [ 0.651365330000000, 0.606454439999997, 0.975670609999998 ] mass: 1.007940 reduced_to: 31 - symbol: H # 32 coordinates: [ 0.151365330000000, 0.893545560000003, 0.024329390000002 ] mass: 1.007940 reduced_to: 32 - symbol: Li # 33 coordinates: [ 0.376913340000001, 0.874726459999998, 0.302959960000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.876913340000002, 0.625273540000002, 0.697040040000000 ] mass: 6.941000 reduced_to: 34 - symbol: Li # 35 coordinates: [ 0.623086659999998, 0.374726459999998, 0.197040040000000 ] mass: 6.941000 reduced_to: 35 - symbol: Li # 36 coordinates: [ 0.123086659999999, 0.125273540000002, 0.802959960000000 ] mass: 6.941000 reduced_to: 36 - symbol: Li # 37 coordinates: [ 0.623086659999998, 0.125273540000002, 0.697040040000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.123086659999999, 0.374726459999998, 0.302959960000000 ] mass: 6.941000 reduced_to: 38 - symbol: Li # 39 coordinates: [ 0.376913340000001, 0.625273540000002, 0.802959960000000 ] mass: 6.941000 reduced_to: 39 - symbol: Li # 40 coordinates: [ 0.876913340000002, 0.874726459999998, 0.197040040000000 ] mass: 6.941000 reduced_to: 40 - symbol: B # 41 coordinates: [ 0.674130700000005, 0.656923279999995, 0.410398880000005 ] mass: 10.811000 reduced_to: 41 - symbol: B # 42 coordinates: [ 0.174130700000005, 0.843076720000005, 0.589601119999995 ] mass: 10.811000 reduced_to: 42 - symbol: B # 43 coordinates: [ 0.325869299999995, 0.156923279999995, 0.089601119999995 ] mass: 10.811000 reduced_to: 43 - symbol: B # 44 coordinates: [ 0.825869299999995, 0.343076720000005, 0.910398880000005 ] mass: 10.811000 reduced_to: 44 - symbol: B # 45 coordinates: [ 0.325869299999995, 0.343076720000005, 0.589601119999995 ] mass: 10.811000 reduced_to: 45 - symbol: B # 46 coordinates: [ 0.825869299999995, 0.156923279999995, 0.410398880000005 ] mass: 10.811000 reduced_to: 46 - symbol: B # 47 coordinates: [ 0.674130700000005, 0.843076720000005, 0.910398880000005 ] mass: 10.811000 reduced_to: 47 - symbol: B # 48 coordinates: [ 0.174130700000005, 0.656923279999995, 0.089601119999995 ] mass: 10.811000 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.844364109999997, 0.704987110000000, 0.345506189999996 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.344364109999997, 0.795012890000000, 0.654493810000004 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.155635890000003, 0.204987110000000, 0.154493810000004 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.655635890000003, 0.295012890000000, 0.845506189999996 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.155635890000003, 0.295012890000000, 0.654493810000004 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.655635890000003, 0.204987110000000, 0.345506189999996 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.844364109999997, 0.795012890000000, 0.845506189999996 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.344364109999997, 0.704987110000000, 0.154493810000004 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.565085090000004, 0.556390499999999, 0.315976249999996 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.065085090000004, 0.943609500000001, 0.684023750000004 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.434914909999996, 0.056390499999999, 0.184023750000004 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.934914909999996, 0.443609500000001, 0.815976249999996 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.434914909999996, 0.443609500000001, 0.684023750000004 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.934914909999996, 0.056390499999999, 0.315976249999996 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.565085090000004, 0.943609500000001, 0.815976249999996 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.065085090000004, 0.556390499999999, 0.184023750000004 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.715842160000003, 0.564661779999998, 0.543610560000003 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.215842160000003, 0.935338220000002, 0.456389439999997 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.284157839999997, 0.064661779999998, 0.956389439999997 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.784157839999997, 0.435338220000002, 0.043610560000003 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.284157839999997, 0.435338220000002, 0.456389439999997 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.784157839999997, 0.064661779999998, 0.543610560000003 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.715842160000003, 0.935338220000002, 0.043610560000003 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.215842160000003, 0.564661779999998, 0.956389439999997 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.571545759999997, 0.806237710000001, 0.441261539999998 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.071545759999997, 0.693762289999999, 0.558738460000002 ] mass: 15.999400 reduced_to: 74 - symbol: O # 75 coordinates: [ 0.428454240000003, 0.306237710000001, 0.058738460000002 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.928454240000003, 0.193762289999999, 0.941261539999998 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.428454240000003, 0.193762289999999, 0.558738460000002 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.928454240000003, 0.306237710000001, 0.441261539999998 ] mass: 15.999400 reduced_to: 78 - symbol: O # 79 coordinates: [ 0.571545759999997, 0.693762289999999, 0.941261539999998 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.071545759999997, 0.806237710000001, 0.058738460000002 ] mass: 15.999400 reduced_to: 80nac: born_effective_charge: - # 1 (H) - [ 0.949829889000000, -0.006157110000000, 0.683170110000000 ] - [ 0.081689600000000, 0.337716050000000, 0.049773880000000 ] - [ 0.584065310000000, -0.007384970000000, 0.880260359000000 ] - # 2 (H) - [ 0.949829889000000, 0.006157110000000, -0.683170110000000 ] - [ -0.081689600000000, 0.337716050000000, 0.049773880000000 ] - [ -0.584065310000000, -0.007384970000000, 0.880260359000000 ] - # 3 (H) - [ 0.949829889000000, 0.006157110000000, 0.683170110000000 ] - [ -0.081689600000000, 0.337716050000000, -0.049773880000000 ] - [ 0.584065310000000, 0.007384970000000, 0.880260359000000 ] - # 4 (H) - [ 0.949829889000000, -0.006157110000000, -0.683170110000000 ] - [ 0.081689600000000, 0.337716050000000, -0.049773880000000 ] - [ -0.584065310000000, 0.007384970000000, 0.880260359000000 ] - # 5 (H) - [ 0.949829889000000, -0.006157110000000, 0.683170110000000 ] - [ 0.081689600000000, 0.337716050000000, 0.049773880000000 ] - [ 0.584065310000000, -0.007384970000000, 0.880260359000000 ] - # 6 (H) - [ 0.949829889000000, 0.006157110000000, -0.683170110000000 ] - [ -0.081689600000000, 0.337716050000000, 0.049773880000000 ] - [ -0.584065310000000, -0.007384970000000, 0.880260359000000 ] - # 7 (H) - [ 0.949829889000000, 0.006157110000000, 0.683170110000000 ] - [ -0.081689600000000, 0.337716050000000, -0.049773880000000 ] - [ 0.584065310000000, 0.007384970000000, 0.880260359000000 ] - # 8 (H) - [ 0.949829889000000, -0.006157110000000, -0.683170110000000 ] - [ 0.081689600000000, 0.337716050000000, -0.049773880000000 ] - [ -0.584065310000000, 0.007384970000000, 0.880260359000000 ] - # 9 (H) - [ 0.903775609000000, -0.369138810000000, -0.524016360000000 ] - [ -0.313955470000000, 0.467819750000000, 0.269084950000000 ] - [ -0.623944570000000, 0.378767970000000, 0.892624829000000 ] - # 10 (H) - [ 0.903775609000000, 0.369138810000000, 0.524016360000000 ] - [ 0.313955470000000, 0.467819750000000, 0.269084950000000 ] - [ 0.623944570000000, 0.378767970000000, 0.892624829000000 ] - # 11 (H) - [ 0.903775609000000, 0.369138810000000, -0.524016360000000 ] - [ 0.313955470000000, 0.467819750000000, -0.269084950000000 ] - [ -0.623944570000000, -0.378767970000000, 0.892624829000000 ] - # 12 (H) - [ 0.903775609000000, -0.369138810000000, 0.524016360000000 ] - [ -0.313955470000000, 0.467819750000000, -0.269084950000000 ] - [ 0.623944570000000, -0.378767970000000, 0.892624829000000 ] - # 13 (H) - [ 0.903775609000000, -0.369138810000000, -0.524016360000000 ] - [ -0.313955470000000, 0.467819750000000, 0.269084950000000 ] - [ -0.623944570000000, 0.378767970000000, 0.892624829000000 ] - # 14 (H) - [ 0.903775609000000, 0.369138810000000, 0.524016360000000 ] - [ 0.313955470000000, 0.467819750000000, 0.269084950000000 ] - [ 0.623944570000000, 0.378767970000000, 0.892624829000000 ] - # 15 (H) - [ 0.903775609000000, 0.369138810000000, -0.524016360000000 ] - [ 0.313955470000000, 0.467819750000000, -0.269084950000000 ] - [ -0.623944570000000, -0.378767970000000, 0.892624829000000 ] - # 16 (H) - [ 0.903775609000000, -0.369138810000000, 0.524016360000000 ] - [ -0.313955470000000, 0.467819750000000, -0.269084950000000 ] - [ 0.623944570000000, -0.378767970000000, 0.892624829000000 ] - # 17 (H) - [ 0.868251239000000, -0.316266770000000, 0.364057050000000 ] - [ -0.345707460000000, 0.500202810000001, -0.214526120000000 ] - [ 0.393673290000000, -0.203388940000000, 0.580512009000000 ] - # 18 (H) - [ 0.868251239000000, 0.316266770000000, -0.364057050000000 ] - [ 0.345707460000000, 0.500202810000001, -0.214526120000000 ] - [ -0.393673290000000, -0.203388940000000, 0.580512009000000 ] - # 19 (H) - [ 0.868251239000000, 0.316266770000000, 0.364057050000000 ] - [ 0.345707460000000, 0.500202810000001, 0.214526120000000 ] - [ 0.393673290000000, 0.203388940000000, 0.580512009000000 ] - # 20 (H) - [ 0.868251239000000, -0.316266770000000, -0.364057050000000 ] - [ -0.345707460000000, 0.500202810000001, 0.214526120000000 ] - [ -0.393673290000000, 0.203388940000000, 0.580512009000000 ] - # 21 (H) - [ 0.868251239000000, -0.316266770000000, 0.364057050000000 ] - [ -0.345707460000000, 0.500202810000001, -0.214526120000000 ] - [ 0.393673290000000, -0.203388940000000, 0.580512009000000 ] - # 22 (H) - [ 0.868251239000000, 0.316266770000000, -0.364057050000000 ] - [ 0.345707460000000, 0.500202810000001, -0.214526120000000 ] - [ -0.393673290000000, -0.203388940000000, 0.580512009000000 ] - # 23 (H) - [ 0.868251239000000, 0.316266770000000, 0.364057050000000 ] - [ 0.345707460000000, 0.500202810000001, 0.214526120000000 ] - [ 0.393673290000000, 0.203388940000000, 0.580512009000000 ] - # 24 (H) - [ 0.868251239000000, -0.316266770000000, -0.364057050000000 ] - [ -0.345707460000000, 0.500202810000001, 0.214526120000000 ] - [ -0.393673290000000, 0.203388940000000, 0.580512009000000 ] - # 25 (H) - [ 0.573762159000000, 0.345223550000000, 0.097199180000000 ] - [ 0.353541480000000, 0.856033080000000, 0.178885780000000 ] - [ 0.078582350000000, 0.135220880000000, 0.378126959000000 ] - # 26 (H) - [ 0.573762159000000, -0.345223550000000, -0.097199180000000 ] - [ -0.353541480000000, 0.856033080000000, 0.178885780000000 ] - [ -0.078582350000000, 0.135220880000000, 0.378126959000000 ] - # 27 (H) - [ 0.573762159000000, -0.345223550000000, 0.097199180000000 ] - [ -0.353541480000000, 0.856033080000000, -0.178885780000000 ] - [ 0.078582350000000, -0.135220880000000, 0.378126959000000 ] - # 28 (H) - [ 0.573762159000000, 0.345223550000000, -0.097199180000000 ] - [ 0.353541480000000, 0.856033080000000, -0.178885780000000 ] - [ -0.078582350000000, -0.135220880000000, 0.378126959000000 ] - # 29 (H) - [ 0.573762159000000, 0.345223550000000, 0.097199180000000 ] - [ 0.353541480000000, 0.856033080000000, 0.178885780000000 ] - [ 0.078582350000000, 0.135220880000000, 0.378126959000000 ] - # 30 (H) - [ 0.573762159000000, -0.345223550000000, -0.097199180000000 ] - [ -0.353541480000000, 0.856033080000000, 0.178885780000000 ] - [ -0.078582350000000, 0.135220880000000, 0.378126959000000 ] - # 31 (H) - [ 0.573762159000000, -0.345223550000000, 0.097199180000000 ] - [ -0.353541480000000, 0.856033080000000, -0.178885780000000 ] - [ 0.078582350000000, -0.135220880000000, 0.378126959000000 ] - # 32 (H) - [ 0.573762159000000, 0.345223550000000, -0.097199180000000 ] - [ 0.353541480000000, 0.856033080000000, -0.178885780000000 ] - [ -0.078582350000000, -0.135220880000000, 0.378126959000000 ] - # 33 (Li) - [ 0.942235339000000, -0.025376420000000, 0.002573910000000 ] - [ -0.033488720000000, 1.007832330000000, 0.003516170000000 ] - [ 0.001648060000000, -0.008653020000000, 1.107179869000000 ] - # 34 (Li) - [ 0.942235339000000, 0.025376420000000, -0.002573910000000 ] - [ 0.033488720000000, 1.007832330000000, 0.003516170000000 ] - [ -0.001648060000000, -0.008653020000000, 1.107179869000000 ] - # 35 (Li) - [ 0.942235339000000, 0.025376420000000, 0.002573910000000 ] - [ 0.033488720000000, 1.007832330000000, -0.003516170000000 ] - [ 0.001648060000000, 0.008653020000000, 1.107179869000000 ] - # 36 (Li) - [ 0.942235339000000, -0.025376420000000, -0.002573910000000 ] - [ -0.033488720000000, 1.007832330000000, -0.003516170000000 ] - [ -0.001648060000000, 0.008653020000000, 1.107179869000000 ] - # 37 (Li) - [ 0.942235339000000, -0.025376420000000, 0.002573910000000 ] - [ -0.033488720000000, 1.007832330000000, 0.003516170000000 ] - [ 0.001648060000000, -0.008653020000000, 1.107179869000000 ] - # 38 (Li) - [ 0.942235339000000, 0.025376420000000, -0.002573910000000 ] - [ 0.033488720000000, 1.007832330000000, 0.003516170000000 ] - [ -0.001648060000000, -0.008653020000000, 1.107179869000000 ] - # 39 (Li) - [ 0.942235339000000, 0.025376420000000, 0.002573910000000 ] - [ 0.033488720000000, 1.007832330000000, -0.003516170000000 ] - [ 0.001648060000000, 0.008653020000000, 1.107179869000000 ] - # 40 (Li) - [ 0.942235339000000, -0.025376420000000, -0.002573910000000 ] - [ -0.033488720000000, 1.007832330000000, -0.003516170000000 ] - [ -0.001648060000000, 0.008653020000000, 1.107179869000000 ] - # 41 (B) - [ 2.448997449000000, 0.188280290000000, 0.137635960000000 ] - [ -0.091574650000000, 2.244298550000000, -0.142893810000000 ] - [ 0.039252080000000, 0.027253820000000, 1.904100069000000 ] - # 42 (B) - [ 2.448997449000000, -0.188280290000000, -0.137635960000000 ] - [ 0.091574650000000, 2.244298550000000, -0.142893810000000 ] - [ -0.039252080000000, 0.027253820000000, 1.904100069000000 ] - # 43 (B) - [ 2.448997449000000, -0.188280290000000, 0.137635960000000 ] - [ 0.091574650000000, 2.244298550000000, 0.142893810000000 ] - [ 0.039252080000000, -0.027253820000000, 1.904100069000000 ] - # 44 (B) - [ 2.448997449000000, 0.188280290000000, -0.137635960000000 ] - [ -0.091574650000000, 2.244298550000000, 0.142893810000000 ] - [ -0.039252080000000, -0.027253820000000, 1.904100069000000 ] - # 45 (B) - [ 2.448997449000000, 0.188280290000000, 0.137635960000000 ] - [ -0.091574650000000, 2.244298550000000, -0.142893810000000 ] - [ 0.039252080000000, 0.027253820000000, 1.904100069000000 ] - # 46 (B) - [ 2.448997449000000, -0.188280290000000, -0.137635960000000 ] - [ 0.091574650000000, 2.244298550000000, -0.142893810000000 ] - [ -0.039252080000000, 0.027253820000000, 1.904100069000000 ] - # 47 (B) - [ 2.448997449000000, -0.188280290000000, 0.137635960000000 ] - [ 0.091574650000000, 2.244298550000000, 0.142893810000000 ] - [ 0.039252080000000, -0.027253820000000, 1.904100069000000 ] - # 48 (B) - [ 2.448997449000000, 0.188280290000000, -0.137635960000000 ] - [ -0.091574650000000, 2.244298550000000, 0.142893810000000 ] - [ -0.039252080000000, -0.027253820000000, 1.904100069000000 ] - # 49 (O) - [ -2.140974720999999, -0.075858540000000, 0.164648290000000 ] - [ -0.015063120000000, -1.056095049999999, -0.041085370000000 ] - [ 0.281417640000000, -0.071902210000000, -1.468564311000000 ] - # 50 (O) - [ -2.140974720999999, 0.075858540000000, -0.164648290000000 ] - [ 0.015063120000000, -1.056095049999999, -0.041085370000000 ] - [ -0.281417640000000, -0.071902210000000, -1.468564311000000 ] - # 51 (O) - [ -2.140974720999999, 0.075858540000000, 0.164648290000000 ] - [ 0.015063120000000, -1.056095049999999, 0.041085370000000 ] - [ 0.281417640000000, 0.071902210000000, -1.468564311000000 ] - # 52 (O) - [ -2.140974720999999, -0.075858540000000, -0.164648290000000 ] - [ -0.015063120000000, -1.056095049999999, 0.041085370000000 ] - [ -0.281417640000000, 0.071902210000000, -1.468564311000000 ] - # 53 (O) - [ -2.140974720999999, -0.075858540000000, 0.164648290000000 ] - [ -0.015063120000000, -1.056095049999999, -0.041085370000000 ] - [ 0.281417640000000, -0.071902210000000, -1.468564311000000 ] - # 54 (O) - [ -2.140974720999999, 0.075858540000000, -0.164648290000000 ] - [ 0.015063120000000, -1.056095049999999, -0.041085370000000 ] - [ -0.281417640000000, -0.071902210000000, -1.468564311000000 ] - # 55 (O) - [ -2.140974720999999, 0.075858540000000, 0.164648290000000 ] - [ 0.015063120000000, -1.056095049999999, 0.041085370000000 ] - [ 0.281417640000000, 0.071902210000000, -1.468564311000000 ] - # 56 (O) - [ -2.140974720999999, -0.075858540000000, -0.164648290000000 ] - [ -0.015063120000000, -1.056095049999999, 0.041085370000000 ] - [ -0.281417640000000, 0.071902210000000, -1.468564311000000 ] - # 57 (O) - [ -1.718740481000000, -0.215800840000000, -0.387196330000000 ] - [ -0.151176570000000, -1.258562530000000, -0.012494530000000 ] - [ -0.401396790000000, -0.005832630000000, -1.572554271000000 ] - # 58 (O) - [ -1.718740481000000, 0.215800840000000, 0.387196330000000 ] - [ 0.151176570000000, -1.258562530000000, -0.012494530000000 ] - [ 0.401396790000000, -0.005832630000000, -1.572554271000000 ] - # 59 (O) - [ -1.718740481000000, 0.215800840000000, -0.387196330000000 ] - [ 0.151176570000000, -1.258562530000000, 0.012494530000000 ] - [ -0.401396790000000, 0.005832630000000, -1.572554271000000 ] - # 60 (O) - [ -1.718740481000000, -0.215800840000000, 0.387196330000000 ] - [ -0.151176570000000, -1.258562530000000, 0.012494530000000 ] - [ 0.401396790000000, 0.005832630000000, -1.572554271000000 ] - # 61 (O) - [ -1.718740481000000, -0.215800840000000, -0.387196330000000 ] - [ -0.151176570000000, -1.258562530000000, -0.012494530000000 ] - [ -0.401396790000000, -0.005832630000000, -1.572554271000000 ] - # 62 (O) - [ -1.718740481000000, 0.215800840000000, 0.387196330000000 ] - [ 0.151176570000000, -1.258562530000000, -0.012494530000000 ] - [ 0.401396790000000, -0.005832630000000, -1.572554271000000 ] - # 63 (O) - [ -1.718740481000000, 0.215800840000000, -0.387196330000000 ] - [ 0.151176570000000, -1.258562530000000, 0.012494530000000 ] - [ -0.401396790000000, 0.005832630000000, -1.572554271000000 ] - # 64 (O) - [ -1.718740481000000, -0.215800840000000, 0.387196330000000 ] - [ -0.151176570000000, -1.258562530000000, 0.012494530000000 ] - [ 0.401396790000000, 0.005832630000000, -1.572554271000000 ] - # 65 (O) - [ -1.352917581000000, -0.003530440000000, 0.082262330000000 ] - [ 0.026036960000000, -1.432644460000000, 0.376367150000000 ] - [ 0.114098880000000, 0.308650050000000, -1.532822881000000 ] - # 66 (O) - [ -1.352917581000000, 0.003530440000000, -0.082262330000000 ] - [ -0.026036960000000, -1.432644460000000, 0.376367150000000 ] - [ -0.114098880000000, 0.308650050000000, -1.532822881000000 ] - # 67 (O) - [ -1.352917581000000, 0.003530440000000, 0.082262330000000 ] - [ -0.026036960000000, -1.432644460000000, -0.376367150000000 ] - [ 0.114098880000000, -0.308650050000000, -1.532822881000000 ] - # 68 (O) - [ -1.352917581000000, -0.003530440000000, -0.082262330000000 ] - [ 0.026036960000000, -1.432644460000000, -0.376367150000000 ] - [ -0.114098880000000, -0.308650050000000, -1.532822881000000 ] - # 69 (O) - [ -1.352917581000000, -0.003530440000000, 0.082262330000000 ] - [ 0.026036960000000, -1.432644460000000, 0.376367150000000 ] - [ 0.114098880000000, 0.308650050000000, -1.532822881000000 ] - # 70 (O) - [ -1.352917581000000, 0.003530440000000, -0.082262330000000 ] - [ -0.026036960000000, -1.432644460000000, 0.376367150000000 ] - [ -0.114098880000000, 0.308650050000000, -1.532822881000000 ] - # 71 (O) - [ -1.352917581000000, 0.003530440000000, 0.082262330000000 ] - [ -0.026036960000000, -1.432644460000000, -0.376367150000000 ] - [ 0.114098880000000, -0.308650050000000, -1.532822881000000 ] - # 72 (O) - [ -1.352917581000000, -0.003530440000000, -0.082262330000000 ] - [ 0.026036960000000, -1.432644460000000, -0.376367150000000 ] - [ -0.114098880000000, -0.308650050000000, -1.532822881000000 ] - # 73 (O) - [ -1.474218901000000, 0.129708790000000, 0.279740780000000 ] - [ 0.239538120000000, -1.666600530000000, -0.183399030000000 ] - [ 0.248108700000000, -0.162047430000000, -1.168862631000000 ] - # 74 (O) - [ -1.474218901000000, -0.129708790000000, -0.279740780000000 ] - [ -0.239538120000000, -1.666600530000000, -0.183399030000000 ] - [ -0.248108700000000, -0.162047430000000, -1.168862631000000 ] - # 75 (O) - [ -1.474218901000000, -0.129708790000000, 0.279740780000000 ] - [ -0.239538120000000, -1.666600530000000, 0.183399030000000 ] - [ 0.248108700000000, 0.162047430000000, -1.168862631000000 ] - # 76 (O) - [ -1.474218901000000, 0.129708790000000, -0.279740780000000 ] - [ 0.239538120000000, -1.666600530000000, 0.183399030000000 ] - [ -0.248108700000000, 0.162047430000000, -1.168862631000000 ] - # 77 (O) - [ -1.474218901000000, 0.129708790000000, 0.279740780000000 ] - [ 0.239538120000000, -1.666600530000000, -0.183399030000000 ] - [ 0.248108700000000, -0.162047430000000, -1.168862631000000 ] - # 78 (O) - [ -1.474218901000000, -0.129708790000000, -0.279740780000000 ] - [ -0.239538120000000, -1.666600530000000, -0.183399030000000 ] - [ -0.248108700000000, -0.162047430000000, -1.168862631000000 ] - # 79 (O) - [ -1.474218901000000, -0.129708790000000, 0.279740780000000 ] - [ -0.239538120000000, -1.666600530000000, 0.183399030000000 ] - [ 0.248108700000000, 0.162047430000000, -1.168862631000000 ] - # 80 (O) - [ -1.474218901000000, 0.129708790000000, -0.279740780000000 ] - [ 0.239538120000000, -1.666600530000000, 0.183399030000000 ] - [ -0.248108700000000, 0.162047430000000, -1.168862631000000 ] dielectric_constant: - [ 2.605413880000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.459062190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.472323910000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0059521170039088, -0.0288607780177698, 0.0056238594737776 ] - [ -0.0263969938521086, -0.0074507144181213, 0.0121525952056069 ] - [ 0.0066793028891971, 0.0288530604914752, 0.0047841209422043 ] - [ -0.0280975569349210, 0.0066613628215707, -0.0081334826272803 ] - [ -0.0035015915979555, 0.0072511834144780, 0.0288991210138081 ] - [ 0.0019721623473916, -0.0185141535537041, 0.0235231097830495 ] - [ -0.0253509232881007, -0.0154081158503761, 0.0044632560292034 ] - [ 0.0022939645802883, -0.0104189887338462, 0.0280389443501065 ] - [ -0.0272061754490146, 0.0125019445633189, 0.0018776047435863 ] - [ -0.0200455465353061, 0.0222952352254661, -0.0010481175229951 ] - [ 0.0133298106217073, 0.0005261115910176, 0.0268707900029607 ] - [ -0.0255284415653788, 0.0038603696970805, -0.0152773105304862 ] - [ 0.0087466765385235, 0.0214895407365184, -0.0190182882632470 ] - [ 0.0194327885413761, -0.0228298819316029, -0.0010785270025506 ] - [ 0.0148334283088629, 0.0258638833098938, -0.0033209855070480 ] - [ -0.0277337016557742, -0.0085212043280326, 0.0076309153624205 ] - [ -0.0186674006028802, -0.0166177723099139, 0.0165945110861226 ] - [ 0.0285304243379489, -0.0085834860841123, -0.0035126419886494 ] - [ 0.0029199032971719, -0.0097612747767496, 0.0282168687041627 ] - [ -0.0008991250104032, 0.0298141177833820, 0.0032109118664785 ] - [ -0.0140201571798201, 0.0209928026193168, 0.0162091773646766 ] - [ 0.0187379096748892, 0.0107937568661814, -0.0207938826035317 ] - [ 0.0160209345194788, 0.0019679576631227, -0.0252874830649222 ] - [ -0.0199412457114428, -0.0018267984955445, -0.0223385211402309 ] - [ -0.0013832545235227, 0.0062440235895945, 0.0293103868336080 ] - [ -0.0072824945938326, -0.0038865803188179, 0.0288419792302154 ] - [ 0.0116741880814204, -0.0249044805846836, -0.0119783212282330 ] - [ 0.0073933664866741, 0.0268526406711127, 0.0111478168706624 ] - [ -0.0268516409657142, -0.0016857097170823, -0.0132720669150707 ] - [ 0.0164327678530929, -0.0231889376933681, 0.0096040256840268 ] - [ -0.0232679368126240, 0.0179614352443675, 0.0059991633121737 ] - [ -0.0056828851376167, -0.0248182962048751, -0.0158668519246806 ] - [ 0.0004888318737065, -0.0169584400615274, -0.0247421170088339 ] - [ 0.0092961152115704, -0.0005925364083006, -0.0285172078327814 ] - [ -0.0212694929919016, -0.0206473174561691, 0.0046148618323437 ] - [ 0.0180073350586291, -0.0189491214642524, 0.0147196018906517 ] - [ 0.0202271660288043, -0.0189427417519400, 0.0114906174491406 ] - [ -0.0197077184224898, -0.0226008366937859, 0.0008988967241422 ] - [ 0.0292205030309829, -0.0063384793442659, -0.0024466062655509 ] - [ -0.0225642219772438, 0.0166869733359300, -0.0106019247048651 ] - [ 0.0045017496602452, 0.0267441012967553, 0.0128252600685277 ] - [ 0.0010386029279402, 0.0299282485990123, -0.0017947812551373 ] - [ 0.0120731791896213, 0.0069119351822875, 0.0265793810366448 ] - [ 0.0157345751362852, -0.0169946154873992, -0.0190684606016334 ] - [ -0.0012232225401049, 0.0244444404616610, -0.0173485750750225 ] - [ -0.0107244401565786, 0.0021226952313772, -0.0279370819571882 ] - [ -0.0225548456355195, -0.0071010856032780, -0.0184622187619150 ] - [ -0.0233730860659660, 0.0046858515524760, -0.0182137761867523 ] - [ -0.0172458749300766, 0.0142227506853998, -0.0200073276785560 ] - [ -0.0004669368249642, -0.0287740278083048, 0.0084756883902368 ] - [ 0.0276820070197681, 0.0016524270373881, 0.0114444734367126 ] - [ 0.0104204029129769, -0.0209797609138944, 0.0187420605891415 ] - [ 0.0200932959687779, -0.0156390004369940, -0.0158644609880952 ] - [ 0.0103716788895197, -0.0265095983459221, 0.0094693966307560 ] - [ -0.0161774887813766, -0.0022341944563746, 0.0251653975104614 ] - [ 0.0285559004535419, 0.0021181004902517, 0.0089484188324308 ] - [ 0.0299888900267520, -0.0005306241724715, 0.0006204135322198 ] - [ -0.0056701952894721, -0.0225239264632249, -0.0189874069335043 ] - [ 0.0244345606613184, -0.0173254298898999, 0.0016678502386344 ] - [ 0.0159838011943035, -0.0246494153102823, -0.0060765470657440 ] - [ -0.0068232211413376, 0.0286446995501328, 0.0057380171609210 ] - [ -0.0072342513880752, -0.0269030640018867, -0.0111306223619579 ] - [ -0.0079967028000616, -0.0031093190409138, 0.0287469107806265 ] - [ -0.0284148465844443, 0.0085957984404915, 0.0043253604188482 ] - [ 0.0149093506898911, -0.0006381917275698, -0.0260250643289254 ] - [ 0.0029060179066389, -0.0286199487422818, -0.0085119676876419 ] - [ -0.0182666514038260, -0.0040752718189144, -0.0234461426698096 ] - [ 0.0238332345697893, -0.0114448568085998, -0.0141771711766504 ] - [ -0.0057807542730889, 0.0176752114803135, -0.0235408109282658 ] - [ 0.0057416761607071, -0.0292586286119402, -0.0033114659312939 ] - [ -0.0180825244133092, 0.0194910082539868, 0.0138968668441880 ] - [ -0.0156297921221652, -0.0128646306580230, -0.0221407063177885 ] - [ 0.0004031489373132, -0.0143484941219504, -0.0263430861397578 ] - [ 0.0123227166216528, -0.0212050700555114, -0.0172770269144693 ] - [ 0.0085903744545188, 0.0254838695875668, -0.0132957834509681 ] - [ 0.0283423646095218, -0.0052784497095344, 0.0082974898014305 ] - [ 0.0208637919941350, 0.0050097826268592, 0.0209667417987890 ] - [ 0.0115728709143643, 0.0035412505169878, -0.0274504681849945 ] - [ 0.0286297203888100, -0.0008144765194618, 0.0089261267332366 ] - [ 0.0262704671410727, -0.0035851147520609, 0.0140360075664119 ] - # 2 - [ 0.0083191727002635, 0.0103269226131916, -0.0269099616299307 ] - [ 0.0077423732045417, -0.0080964866319490, -0.0278298861187081 ] - [ 0.0251448916867410, 0.0162887415630749, 0.0015528426685988 ] - [ -0.0237473453859451, 0.0180595310932907, 0.0031491147662634 ] - [ -0.0097019024053038, 0.0108956198442535, -0.0262137093507857 ] - [ 0.0048678195530931, 0.0083466225586917, 0.0284013771613502 ] - [ 0.0101122698302479, -0.0073552239733341, -0.0272698125989591 ] - [ -0.0242183697033041, 0.0003300257604941, 0.0177020239495797 ] - [ -0.0294640287699964, 0.0042624180885956, -0.0037017294172914 ] - [ -0.0069918126615882, -0.0269396320009655, 0.0111969095449509 ] - [ -0.0006998532258391, -0.0288779188161837, -0.0080979015990678 ] - [ 0.0218555947740224, -0.0017443118174190, -0.0204765806070578 ] - [ 0.0136933917181510, 0.0265187699750923, -0.0030407009490274 ] - [ -0.0137058372109807, 0.0057725332000373, 0.0260543256830908 ] - [ 0.0053897202556089, -0.0001216136832018, -0.0295116269574949 ] - [ 0.0097032348891050, -0.0107283689611240, 0.0262821104959409 ] - [ 0.0132937706540995, 0.0193848479717112, 0.0186414412240537 ] - [ 0.0129392975125205, 0.0036117626623294, 0.0268240517139653 ] - 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# 112 - [ 0.2316582000000000, 0.0556659200000000, 0.4788439600000000 ] - [ -0.1849198300000000, 0.1135946300000000, 0.3574924900000001 ] - [ 0.5320299199999999, -0.1297460400000000, 0.6828666600000001 ] - [ 0.5457379200000000, 0.0456377600000000, -0.7306870400000001 ] - [ -0.4506978200000000, -0.1052555800000000, -0.6887963100000000 ] - [ 0.3026498300000000, -0.0956510400000000, -0.3747272100000000 ] - [ 0.0229269400000000, -0.0504628200000000, -0.0654656900000000 ] - [ 0.9591800800000000, 0.0251240800000000, -1.2442413200000000 ] - [ 0.0372114900000000, 0.1269594200000000, -0.0507186400000000 ] - [ 0.7744367800000000, 0.5820077500000000, 0.7214990600000001 ] - [ 0.4154153700000000, 0.2126700500000000, -0.3550735700000000 ] - [ 0.2428233900000000, -0.0901463900000000, 0.2831031300000000 ] - [ 0.1297937600000000, -0.1865660200000000, 0.1242612600000000 ] - [ -0.2174436500000000, -0.4116470400000000, -0.2055051400000000 ] - [ -0.3510854200000000, -0.1961512500000000, 0.0769660900000000 ] - 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