# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/69527b74-1f32-4b2c-acd0-7431fac72ade/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 CuH3NCl / I2_13 (199) / materials id 866635](https://mdr.nims.go.jp/datasets/36d6eb25-70f4-4521-9b9d-49c3f13e0e6a) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I2_13" number: 199 Hall_symbol: "I 2b 2c 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -4.091461785000000, 4.091461785000000, 4.091461785000000 ] # a - [ 4.091461785000000, -4.091461785000000, 4.091461785000000 ] # b - [ 4.091461785000000, 4.091461785000000, -4.091461785000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.000000000000000, 0.744825380000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.744825380000000 ] mass: 63.546000 - symbol: Cu # 3 coordinates: [ 0.755174620000000, 0.755174620000000, 0.755174620000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.744825380000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: H # 5 coordinates: [ 0.010474420000004, 0.480650670000003, 0.649273009999997 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.331377660000006, 0.361201410000007, 0.850726990000003 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.480650670000003, 0.649273009999997, 0.010474420000004 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.029823750000001, 0.168622339999994, 0.019349329999997 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.168622339999994, 0.019349329999997, 0.029823750000001 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.470176249999999, 0.489525579999996, 0.138798589999993 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.019349329999997, 0.029823750000001, 0.168622339999994 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.361201410000007, 0.850726990000003, 0.331377660000006 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.850726990000003, 0.331377660000006, 0.361201410000007 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.489525579999996, 0.138798589999993, 0.470176249999999 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.649273009999997, 0.010474420000004, 0.480650670000003 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.138798589999993, 0.470176249999999, 0.489525579999996 ] mass: 1.007940 - symbol: N # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.480867060000000 ] mass: 14.006700 - symbol: N # 18 coordinates: [ 0.000000000000000, 0.480867060000000, 0.500000000000000 ] mass: 14.006700 - symbol: N # 19 coordinates: [ 0.480867060000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 - symbol: N # 20 coordinates: [ 0.019132940000000, 0.019132940000000, 0.019132940000000 ] mass: 14.006700 - symbol: Cl # 21 coordinates: [ 0.000000000000000, 0.039220560000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 22 coordinates: [ 0.039220560000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 23 coordinates: [ 0.500000000000000, 0.000000000000000, 0.039220560000000 ] mass: 35.453000 - symbol: Cl # 24 coordinates: [ 0.460779440000000, 0.460779440000000, 0.460779440000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.122205711863932, 0.122205711863932 ] # a* - [ 0.122205711863932, 0.000000000000000, 0.122205711863932 ] # b* - [ 0.122205711863932, 0.122205711863932, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.182923570000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.182923570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.182923570000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.122412690000000, 0.377587310000000, 0.622412690000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.122412690000000, 0.622412690000000, 0.877587310000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.377587310000000, 0.377587310000000, 0.377587310000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.877587310000000, 0.122412690000000, 0.622412690000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.622412690000000, 0.877587310000000, 0.122412690000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 6 coordinates: [ 0.622412690000000, 0.122412690000000, 0.377587310000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 7 coordinates: [ 0.877587310000000, 0.877587310000000, 0.877587310000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 8 coordinates: [ 0.377587310000000, 0.622412690000000, 0.122412690000000 ] mass: 63.546000 reduced_to: 4 - symbol: H # 9 coordinates: [ 0.559724629999998, 0.089548379999999, 0.920926040000005 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.440275370000002, 0.410451620000001, 0.920926040000005 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.089548379999999, 0.920926040000005, 0.559724629999998 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.079073959999995, 0.940275370000002, 0.089548379999999 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.440275370000002, 0.589548379999999, 0.579073959999995 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.079073959999995, 0.059724629999998, 0.410451620000001 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.089548379999999, 0.079073959999995, 0.940275370000002 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.410451620000001, 0.920926040000005, 0.440275370000002 ] mass: 1.007940 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.420926040000005, 0.940275370000002, 0.910451620000001 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.559724629999998, 0.910451620000001, 0.579073959999995 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.420926040000005, 0.059724629999998, 0.589548379999999 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.410451620000001, 0.079073959999995, 0.059724629999998 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.059724629999998, 0.589548379999999, 0.420926040000005 ] mass: 1.007940 reduced_to: 9 - symbol: H # 22 coordinates: [ 0.940275370000002, 0.910451620000001, 0.420926040000005 ] mass: 1.007940 reduced_to: 10 - symbol: H # 23 coordinates: [ 0.589548379999999, 0.420926040000005, 0.059724629999998 ] mass: 1.007940 reduced_to: 11 - symbol: H # 24 coordinates: [ 0.579073959999995, 0.440275370000002, 0.589548379999999 ] mass: 1.007940 reduced_to: 12 - symbol: H # 25 coordinates: [ 0.940275370000002, 0.089548379999999, 0.079073959999995 ] mass: 1.007940 reduced_to: 13 - symbol: H # 26 coordinates: [ 0.579073959999995, 0.559724629999998, 0.910451620000001 ] mass: 1.007940 reduced_to: 14 - symbol: H # 27 coordinates: [ 0.589548379999999, 0.579073959999995, 0.440275370000002 ] mass: 1.007940 reduced_to: 15 - symbol: H # 28 coordinates: [ 0.910451620000001, 0.420926040000005, 0.940275370000002 ] mass: 1.007940 reduced_to: 16 - symbol: H # 29 coordinates: [ 0.920926040000005, 0.440275370000002, 0.410451620000001 ] mass: 1.007940 reduced_to: 17 - symbol: H # 30 coordinates: [ 0.059724629999998, 0.410451620000001, 0.079073959999995 ] mass: 1.007940 reduced_to: 18 - symbol: H # 31 coordinates: [ 0.920926040000005, 0.559724629999998, 0.089548379999999 ] mass: 1.007940 reduced_to: 19 - symbol: H # 32 coordinates: [ 0.910451620000001, 0.579073959999995, 0.559724629999998 ] mass: 1.007940 reduced_to: 20 - symbol: N # 33 coordinates: [ 0.490433530000000, 0.990433530000000, 0.509566470000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 34 coordinates: [ 0.490433530000000, 0.009566470000000, 0.990433530000000 ] mass: 14.006700 reduced_to: 34 - symbol: N # 35 coordinates: [ 0.009566470000000, 0.990433530000000, 0.490433530000000 ] mass: 14.006700 reduced_to: 35 - symbol: N # 36 coordinates: [ 0.009566470000000, 0.009566470000000, 0.009566470000000 ] mass: 14.006700 reduced_to: 36 - symbol: N # 37 coordinates: [ 0.990433530000000, 0.490433530000000, 0.009566470000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 38 coordinates: [ 0.990433530000000, 0.509566470000000, 0.490433530000000 ] mass: 14.006700 reduced_to: 34 - symbol: N # 39 coordinates: [ 0.509566470000000, 0.490433530000000, 0.990433530000000 ] mass: 14.006700 reduced_to: 35 - symbol: N # 40 coordinates: [ 0.509566470000000, 0.509566470000000, 0.509566470000000 ] mass: 14.006700 reduced_to: 36 - symbol: Cl # 41 coordinates: [ 0.269610280000000, 0.230389720000000, 0.769610280000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.230389720000000, 0.769610280000000, 0.269610280000000 ] mass: 35.453000 reduced_to: 42 - symbol: Cl # 43 coordinates: [ 0.269610280000000, 0.769610280000000, 0.730389720000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 44 coordinates: [ 0.230389720000000, 0.230389720000000, 0.230389720000000 ] mass: 35.453000 reduced_to: 44 - symbol: Cl # 45 coordinates: [ 0.769610280000000, 0.730389720000000, 0.269610280000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 46 coordinates: [ 0.730389720000000, 0.269610280000000, 0.769610280000000 ] mass: 35.453000 reduced_to: 42 - symbol: Cl # 47 coordinates: [ 0.769610280000000, 0.269610280000000, 0.230389720000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 48 coordinates: [ 0.730389720000000, 0.730389720000000, 0.730389720000000 ] mass: 35.453000 reduced_to: 44supercell: lattice: - [ 8.182923570000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.182923570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.182923570000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.122412690000000, 0.377587310000000, 0.622412690000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.122412690000000, 0.622412690000000, 0.877587310000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.377587310000000, 0.377587310000000, 0.377587310000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.877587310000000, 0.122412690000000, 0.622412690000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.622412690000000, 0.877587310000000, 0.122412690000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 6 coordinates: [ 0.622412690000000, 0.122412690000000, 0.377587310000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 7 coordinates: [ 0.877587310000000, 0.877587310000000, 0.877587310000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 8 coordinates: [ 0.377587310000000, 0.622412690000000, 0.122412690000000 ] mass: 63.546000 reduced_to: 4 - symbol: H # 9 coordinates: [ 0.559724629999998, 0.089548379999999, 0.920926040000005 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.440275370000002, 0.410451620000001, 0.920926040000005 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.089548379999999, 0.920926040000005, 0.559724629999998 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.079073959999995, 0.940275370000002, 0.089548379999999 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.440275370000002, 0.589548379999999, 0.579073959999995 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.079073959999995, 0.059724629999998, 0.410451620000001 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.089548379999999, 0.079073959999995, 0.940275370000002 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.410451620000001, 0.920926040000005, 0.440275370000002 ] mass: 1.007940 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.420926040000005, 0.940275370000002, 0.910451620000001 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.559724629999998, 0.910451620000001, 0.579073959999995 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.420926040000005, 0.059724629999998, 0.589548379999999 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.410451620000001, 0.079073959999995, 0.059724629999998 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.059724629999998, 0.589548379999999, 0.420926040000005 ] mass: 1.007940 reduced_to: 9 - symbol: H # 22 coordinates: [ 0.940275370000002, 0.910451620000001, 0.420926040000005 ] mass: 1.007940 reduced_to: 10 - symbol: H # 23 coordinates: [ 0.589548379999999, 0.420926040000005, 0.059724629999998 ] mass: 1.007940 reduced_to: 11 - symbol: H # 24 coordinates: [ 0.579073959999995, 0.440275370000002, 0.589548379999999 ] mass: 1.007940 reduced_to: 12 - symbol: H # 25 coordinates: [ 0.940275370000002, 0.089548379999999, 0.079073959999995 ] mass: 1.007940 reduced_to: 13 - symbol: H # 26 coordinates: [ 0.579073959999995, 0.559724629999998, 0.910451620000001 ] mass: 1.007940 reduced_to: 14 - symbol: H # 27 coordinates: [ 0.589548379999999, 0.579073959999995, 0.440275370000002 ] mass: 1.007940 reduced_to: 15 - symbol: H # 28 coordinates: [ 0.910451620000001, 0.420926040000005, 0.940275370000002 ] mass: 1.007940 reduced_to: 16 - symbol: H # 29 coordinates: [ 0.920926040000005, 0.440275370000002, 0.410451620000001 ] mass: 1.007940 reduced_to: 17 - symbol: H # 30 coordinates: [ 0.059724629999998, 0.410451620000001, 0.079073959999995 ] mass: 1.007940 reduced_to: 18 - symbol: H # 31 coordinates: [ 0.920926040000005, 0.559724629999998, 0.089548379999999 ] mass: 1.007940 reduced_to: 19 - symbol: H # 32 coordinates: [ 0.910451620000001, 0.579073959999995, 0.559724629999998 ] mass: 1.007940 reduced_to: 20 - symbol: N # 33 coordinates: [ 0.490433530000000, 0.990433530000000, 0.509566470000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 34 coordinates: [ 0.490433530000000, 0.009566470000000, 0.990433530000000 ] mass: 14.006700 reduced_to: 34 - symbol: N # 35 coordinates: [ 0.009566470000000, 0.990433530000000, 0.490433530000000 ] mass: 14.006700 reduced_to: 35 - symbol: N # 36 coordinates: [ 0.009566470000000, 0.009566470000000, 0.009566470000000 ] mass: 14.006700 reduced_to: 36 - symbol: N # 37 coordinates: [ 0.990433530000000, 0.490433530000000, 0.009566470000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 38 coordinates: [ 0.990433530000000, 0.509566470000000, 0.490433530000000 ] mass: 14.006700 reduced_to: 34 - symbol: N # 39 coordinates: [ 0.509566470000000, 0.490433530000000, 0.990433530000000 ] mass: 14.006700 reduced_to: 35 - symbol: N # 40 coordinates: [ 0.509566470000000, 0.509566470000000, 0.509566470000000 ] mass: 14.006700 reduced_to: 36 - symbol: Cl # 41 coordinates: [ 0.269610280000000, 0.230389720000000, 0.769610280000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.230389720000000, 0.769610280000000, 0.269610280000000 ] mass: 35.453000 reduced_to: 42 - symbol: Cl # 43 coordinates: [ 0.269610280000000, 0.769610280000000, 0.730389720000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 44 coordinates: [ 0.230389720000000, 0.230389720000000, 0.230389720000000 ] mass: 35.453000 reduced_to: 44 - symbol: Cl # 45 coordinates: [ 0.769610280000000, 0.730389720000000, 0.269610280000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 46 coordinates: [ 0.730389720000000, 0.269610280000000, 0.769610280000000 ] mass: 35.453000 reduced_to: 42 - symbol: Cl # 47 coordinates: [ 0.769610280000000, 0.269610280000000, 0.230389720000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 48 coordinates: [ 0.730389720000000, 0.730389720000000, 0.730389720000000 ] mass: 35.453000 reduced_to: 44nac: born_effective_charge: - # 1 (Cu) - [ 0.689887380000000, -0.055629370000000, 0.062950020000000 ] - [ -0.062950020000000, 0.689887380000000, -0.055629370000000 ] - [ 0.055629370000000, -0.062950020000000, 0.689887380000000 ] - # 2 (Cu) - [ 0.689887380000000, 0.055629370000000, -0.062950020000000 ] - [ 0.062950020000000, 0.689887380000000, -0.055629370000000 ] - [ -0.055629370000000, -0.062950020000000, 0.689887380000000 ] - # 3 (Cu) - [ 0.689887380000000, 0.055629370000000, 0.062950020000000 ] - [ 0.062950020000000, 0.689887380000000, 0.055629370000000 ] - [ 0.055629370000000, 0.062950020000000, 0.689887380000000 ] - # 4 (Cu) - [ 0.689887380000000, -0.055629370000000, -0.062950020000000 ] - [ -0.062950020000000, 0.689887380000000, 0.055629370000000 ] - [ -0.055629370000000, 0.062950020000000, 0.689887380000000 ] - # 5 (H) - [ 0.563596510000000, 0.132439150000000, -0.154276310000000 ] - [ 0.167882200000000, 0.353963050000000, -0.171628700000000 ] - [ -0.219286880000000, -0.196781100000000, 0.380501120000000 ] - # 6 (H) - [ 0.563596510000000, 0.132439150000000, 0.154276310000000 ] - [ 0.167882200000000, 0.353963050000000, 0.171628700000000 ] - [ 0.219286880000000, 0.196781100000000, 0.380501120000000 ] - # 7 (H) - [ 0.353963050000000, -0.171628700000000, 0.167882200000000 ] - [ -0.196781100000000, 0.380501120000000, -0.219286880000000 ] - [ 0.132439150000000, -0.154276310000000, 0.563596510000000 ] - # 8 (H) - [ 0.380501120000000, -0.219286880000000, 0.196781100000000 ] - [ -0.154276310000000, 0.563596510000000, -0.132439150000000 ] - [ 0.171628700000000, -0.167882200000000, 0.353963050000000 ] - # 9 (H) - [ 0.563596510000000, -0.132439150000000, -0.154276310000000 ] - [ -0.167882200000000, 0.353963050000000, 0.171628700000000 ] - [ -0.219286880000000, 0.196781100000000, 0.380501120000000 ] - # 10 (H) - [ 0.380501120000000, 0.219286880000000, -0.196781100000000 ] - [ 0.154276310000000, 0.563596510000000, -0.132439150000000 ] - [ -0.171628700000000, -0.167882200000000, 0.353963050000000 ] - # 11 (H) - [ 0.353963050000000, 0.171628700000000, -0.167882200000000 ] - [ 0.196781100000000, 0.380501120000000, -0.219286880000000 ] - [ -0.132439150000000, -0.154276310000000, 0.563596510000000 ] - # 12 (H) - [ 0.353963050000000, 0.171628700000000, 0.167882200000000 ] - [ 0.196781100000000, 0.380501120000000, 0.219286880000000 ] - [ 0.132439150000000, 0.154276310000000, 0.563596510000000 ] - # 13 (H) - [ 0.380501120000000, 0.219286880000000, 0.196781100000000 ] - [ 0.154276310000000, 0.563596510000000, 0.132439150000000 ] - [ 0.171628700000000, 0.167882200000000, 0.353963050000000 ] - # 14 (H) - [ 0.563596510000000, -0.132439150000000, 0.154276310000000 ] - [ -0.167882200000000, 0.353963050000000, -0.171628700000000 ] - [ 0.219286880000000, -0.196781100000000, 0.380501120000000 ] - # 15 (H) - [ 0.380501120000000, -0.219286880000000, -0.196781100000000 ] - [ -0.154276310000000, 0.563596510000000, 0.132439150000000 ] - [ -0.171628700000000, 0.167882200000000, 0.353963050000000 ] - # 16 (H) - [ 0.353963050000000, -0.171628700000000, -0.167882200000000 ] - [ -0.196781100000000, 0.380501120000000, 0.219286880000000 ] - [ -0.132439150000000, 0.154276310000000, 0.563596510000000 ] - # 17 (N) - [ -0.938424770000000, 0.080409690000000, -0.040514770000000 ] - [ 0.040514770000000, -0.938424770000000, -0.080409690000000 ] - [ -0.080409690000000, -0.040514770000000, -0.938424770000000 ] - # 18 (N) - [ -0.938424770000000, -0.080409690000000, 0.040514770000000 ] - [ -0.040514770000000, -0.938424770000000, -0.080409690000000 ] - [ 0.080409690000000, -0.040514770000000, -0.938424770000000 ] - # 19 (N) - [ -0.938424770000000, -0.080409690000000, -0.040514770000000 ] - [ -0.040514770000000, -0.938424770000000, 0.080409690000000 ] - [ -0.080409690000000, 0.040514770000000, -0.938424770000000 ] - # 20 (N) - [ -0.938424770000000, 0.080409690000000, 0.040514770000000 ] - [ 0.040514770000000, -0.938424770000000, 0.080409690000000 ] - [ 0.080409690000000, 0.040514770000000, -0.938424770000000 ] - # 21 (Cl) - [ -1.049523290000000, 0.048309020000000, -0.008493920000000 ] - [ 0.008493920000000, -1.049523290000000, 0.048309020000000 ] - [ -0.048309020000000, 0.008493920000000, -1.049523290000000 ] - # 22 (Cl) - [ -1.049523290000000, 0.048309020000000, 0.008493920000000 ] - [ 0.008493920000000, -1.049523290000000, -0.048309020000000 ] - [ 0.048309020000000, -0.008493920000000, -1.049523290000000 ] - # 23 (Cl) - [ -1.049523290000000, -0.048309020000000, 0.008493920000000 ] - [ -0.008493920000000, -1.049523290000000, 0.048309020000000 ] - [ 0.048309020000000, 0.008493920000000, -1.049523290000000 ] - # 24 (Cl) - [ -1.049523290000000, -0.048309020000000, -0.008493920000000 ] - [ -0.008493920000000, -1.049523290000000, -0.048309020000000 ] - [ -0.048309020000000, -0.008493920000000, -1.049523290000000 ] dielectric_constant: - [ 3.633857980000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.633857980000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.633857980000001 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0141541767014619, -0.0053234383946870, 0.0259098491999040 ] - [ 0.0012917544893360, 0.0260541378162848, 0.0148159803249505 ] - [ 0.0076127155640840, -0.0183659373220653, -0.0224663950829304 ] - [ -0.0052341242802954, 0.0237573696775213, 0.0175553789199782 ] - [ 0.0134194201869939, 0.0197108101106564, -0.0182044809491110 ] - [ 0.0285823877999264, 0.0047288769614987, 0.0077900468764718 ] - [ -0.0294867199545355, 0.0055193606172928, -0.0002645840113707 ] - [ -0.0062282996499623, -0.0147463485033256, 0.0253722976746046 ] - [ 0.0092626039651296, -0.0168927311532240, 0.0229965171704339 ] - [ 0.0288384478368116, -0.0082128363279930, 0.0009451168251046 ] - [ -0.0278494156762373, 0.0111499969912209, 0.0002959959254980 ] - [ -0.0089795146934720, 0.0249885484736810, -0.0139621187879282 ] - [ 0.0015646635019203, 0.0297759055278636, 0.0033086671215913 ] - [ 0.0048574145900103, 0.0291990571753948, 0.0048806335212530 ] - [ 0.0101225194200067, 0.0154663247708558, 0.0236289525513510 ] - [ -0.0155649485180534, 0.0256409860955808, -0.0005217371719336 ] - 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[ -0.0162321055596444, -0.0138069910715000, -0.0211160068822702 ] - # 2 - [ 0.0123096621412085, -0.0065765641656428, -0.0265559978487814 ] - [ 0.0018638642134446, -0.0089408610306323, -0.0285759866710628 ] - [ -0.0271801246492673, -0.0116206933496078, 0.0051186238506726 ] - [ 0.0125173486534516, -0.0166963691292414, 0.0215533579886766 ] - [ 0.0018970739899298, -0.0284678792881219, 0.0092725918228751 ] - [ -0.0227731996382096, 0.0118214276932795, 0.0155446204691788 ] - [ 0.0172876183459856, -0.0005436050183155, 0.0245120938621654 ] - [ 0.0043515181126190, 0.0182578139423145, -0.0234033442089667 ] - [ -0.0288671942730719, 0.0037048143564234, -0.0072773240538789 ] - [ 0.0152799759740369, 0.0250051193821254, -0.0064238881464820 ] - [ 0.0151880563332246, -0.0258712486711677, 0.0000379079595886 ] - [ 0.0250760749911877, -0.0060530317784525, 0.0153150667424395 ] - [ 0.0106655107626610, 0.0148050514987211, -0.0238129655921260 ] - [ -0.0045394621324203, -0.0052354594130653, -0.0291887520850493 ] - 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# 97 - [ -0.3826148900000000, 0.3085035200000000, -0.3827839300000000 ] - [ -0.5733332099999999, -0.5230251600000001, 0.4940184300000000 ] - [ -0.0182725500000000, -0.0948039900000000, 0.0173131200000000 ] - [ 0.1259031500000000, -0.0062416100000000, -0.1835853700000000 ] - [ -0.4118314100000000, 0.4283049300000000, -0.4276584500000000 ] - [ 0.2897217800000000, 0.1235745400000000, -0.2121493900000000 ] - [ -0.7179172199999999, -0.6175271000000001, -0.5854263000000000 ] - [ -0.3305558100000000, 0.3389543800000000, 0.2554141800000000 ] - [ 0.8497895300000000, 1.0235076300000001, -0.7492496399999999 ] - [ -0.7130564500000000, -0.5618798300000000, -0.7436227200000001 ] - [ -0.2829185500000000, 0.2969089300000000, -0.3821113400000000 ] - [ 0.0847293900000000, -0.1641079200000000, 0.1152155600000000 ] - [ -0.0390800700000000, -0.1615305900000000, 0.2894866400000000 ] - [ 0.8794435200000000, 0.9104217400000000, -0.8194352600000000 ] - [ 0.1674375000000000, 0.0919591400000000, -0.1443852600000000 ] - [ -0.0902669700000000, -0.0789427400000000, -0.0778906900000000 ] - [ -0.2144562000000000, -0.2780236700000000, -0.1973090000000000 ] - [ 0.2036820100000000, -0.1551579600000000, 0.4085846500000000 ] - [ 0.4768261700000000, -0.5655485200000000, -0.2338042500000000 ] - [ 0.9811705100000000, -0.7242520300000000, -0.8542991099999999 ] - [ -0.3900211000000000, -0.5966024800000000, 0.1847295700000000 ] - [ -0.2461587200000000, -0.2723024200000000, -0.0923116200000000 ] - [ -0.6482089000000001, 0.8201615400000000, -0.5303960500000000 ] - [ 0.1541943100000000, -0.0330560400000000, 0.3323918400000000 ] - [ 0.1589988500000000, -0.4374059200000000, -0.2991208900000000 ] - [ -0.1161736400000000, -0.0918869500000000, 0.0566404900000000 ] - [ 0.7484702800000000, 0.3942035700000000, -0.5468638200000000 ] - [ -0.7671545000000001, -0.8839698600000000, -0.6566181900000000 ] - [ 0.1288823700000000, 0.1191582700000000, -0.0108705100000000 ] - [ -0.7033551600000001, 0.3984823800000000, -0.6133771400000000 ] - 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[ -0.2601331200000000, -0.1546084500000000, 0.1678937500000000 ] - [ 0.2955206200000000, 0.2010761400000000, 0.1880835700000000 ] - # 98 - [ -0.0329892900000000, 0.1980500800000000, -0.1186242500000000 ] - [ 0.1456587000000000, 0.2031719400000000, -0.1216793300000000 ] - [ 0.0339719900000000, -0.0636089200000000, -0.0737266700000000 ] - [ 0.1138405500000000, -0.2237395900000000, -0.1753591100000000 ] - [ -0.5558145000000000, 0.6075320599999999, -0.4963892200000000 ] - [ 0.0916431400000000, -0.0127240100000000, 0.0037236100000000 ] - [ -0.0889256700000000, -0.0874609800000000, -0.1360087600000000 ] - [ 0.0668171800000000, -0.1133246000000000, -0.0424850600000000 ] - [ -0.5157921700000000, -0.2853178800000000, 0.6251909900000000 ] - [ -0.2625158500000000, -0.3239438300000000, -0.2231915800000000 ] - [ 0.0433665000000000, -0.1969811800000000, 0.2439181300000000 ] - [ -0.3693078000000000, 0.3790619800000000, -0.8704485500000000 ] - [ -0.4259812400000000, 0.4126676600000000, 0.5696260900000000 ] - 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[ 0.3221520500000000, 0.3906714300000000, 0.1905498000000000 ] - [ 0.9704229200000000, -1.0586191400000000, 1.0730677999999998 ] - [ 0.2379515100000000, -0.3337771900000000, -0.3007450300000000 ] - [ 0.0981724800000000, -0.2364074800000000, -0.0056182400000000 ] - [ 1.3414200700000001, 1.2736961700000000, 1.4115416199999999 ] - [ 1.6022646000000000, -1.0100833299999998, -1.4693203200000000 ] - [ 1.7136118899999999, 2.2900563799999998, 0.4808312800000000 ] - [ -0.0247903900000000, -0.0562343900000000, 1.5997639299999999 ] - [ -2.2282040900000002, 0.2326220200000000, -1.3715091500000001 ] - [ -0.9728653200000000, -0.2532272700000000, 0.0221212900000000 ] - [ 0.7220582100000000, 1.2647848000000002, -0.2761864300000000 ] - [ 0.7871959600000000, 0.9624319900000000, -1.8589845800000000 ] - [ 0.2062128600000000, -0.2747755700000000, 0.2288191400000000 ] - [ 0.1128431400000000, -0.0865085900000000, -0.1175364500000000 ] - [ 0.0619500500000000, 0.0601739300000000, -0.0919332600000000 ] - [ 0.0246308900000000, 0.0462601700000000, 0.0780064400000000 ] - 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[ 0.4206486700000000, -0.4978084200000000, 0.2905137400000000 ] - [ -0.4122638300000000, 0.4862764100000000, 0.4996338500000000 ] - [ 0.1393515000000000, 0.1940032500000000, -0.0509056400000000 ] - [ 0.8566241899999999, 0.5379010400000001, -0.7234294000000000 ] - [ -0.0933688900000000, -0.1744191100000000, -0.2436979500000000 ] - [ -0.0886965000000000, 0.0038763300000000, 0.1427487800000000 ] - [ 0.1060852700000000, -0.0161421000000000, 0.0463285100000000 ] - [ -0.3077645200000000, 0.5223780000000000, 0.5079514900000001 ] - [ -0.2451278500000000, 0.1906060100000000, 0.0474514800000000 ] - [ -0.7490934800000001, -1.1624515499999999, 0.7202841500000000 ] - [ 0.0254896400000000, 0.3190156800000000, 0.2920211100000000 ] - [ 0.4946209200000000, -0.2448668000000000, 0.2736802400000000 ] - [ 0.3567739700000000, -0.4941324400000000, 0.6215303300000000 ] - [ 0.1915369800000000, -0.5574773599999999, -0.4430964600000000 ] - [ 0.7754766600000000, 0.6965653300000000, -0.8595975700000000 ] - [ -0.3144886300000000, -0.1628772200000000, 0.2899937900000000 ] - 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[ 0.0822480700000000, 0.0081801400000000, -0.0341692200000000 ] - [ -0.1621322600000000, 0.1122224600000000, -0.1017587300000000 ] - [ 0.0411163500000000, -0.0142882800000000, -0.0655643300000000 ] - [ -0.1971784100000000, -0.2357675700000000, 0.1242583700000000 ] - [ -0.4564794700000000, -0.4244848500000000, -0.4862205100000000 ] - # 100 - [ 0.1229119000000000, -0.0488446800000000, -0.0127428700000000 ] - [ -0.4160224900000000, -0.3923318100000000, 0.3649376600000000 ] - [ 0.0676319500000000, 0.2054245600000000, 0.0716380200000000 ] - [ 0.1796006400000000, -0.1673728000000000, -0.1281392700000000 ] - [ 0.4310057500000000, -0.4738216500000000, 0.4316266300000000 ] - [ 0.4907421700000000, 0.5129151900000000, -0.5244149600000000 ] - [ 0.1701313800000000, 0.0703142100000000, 0.1020808000000000 ] - [ -0.0018572700000000, 0.0262867400000000, 0.0149049700000000 ] - [ -0.0554098900000000, 0.0866183800000000, 0.0338568900000000 ] - [ -0.2596944300000000, -0.1848787800000000, -0.2714321400000000 ] - 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[ 0.4358909200000000, 0.5442094800000000, 0.3670468600000000 ] - [ 0.0733625700000000, 0.1098937200000000, -0.0311616300000000 ] - [ 0.2717587600000000, -0.2652389700000000, -0.0083054600000000 ] - [ 0.4541687000000000, -0.6205388700000001, -0.3215218000000000 ] - [ -0.3111893700000000, -0.4433592600000000, 0.6018184200000000 ] - [ 0.8191500700000000, 0.6660572400000000, -0.6197420700000000 ] - [ -1.0061448499999999, -1.1554979800000000, -0.9974409799999999 ] - [ -0.4466738400000000, -0.2648244400000000, -0.0885787200000000 ] - [ 0.8167367499999999, -1.0552326200000000, 0.8417696900000000 ] - [ 0.3071231300000000, -0.1276611400000000, -0.1109864900000000 ] - [ -1.1704217399999999, 0.8609447400000000, 0.8778487800000000 ] - [ 0.0769774800000000, 0.2455054600000000, 0.1959122600000000 ] - [ 0.6218030600000000, 0.7885243900000001, 0.8346496600000000 ] - [ 0.9800895500000000, -0.7033721400000000, 0.7180289900000000 ] - [ -0.4137768800000000, 0.1665730300000000, -0.2515444800000000 ] - [ 0.7537826000000000, -0.8811869999999999, -1.0395692600000002 ] - 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# 200 - [ 0.0856876300000000, -0.1622249600000000, 0.1480897100000000 ] - [ -0.2912961400000000, -0.4178365900000000, 0.2688708500000000 ] - [ 0.1166463100000000, 0.0965743400000000, 0.2068523600000000 ] - [ 0.1853099000000000, -0.0055055500000000, -0.1626723000000000 ] - [ -0.0166645900000000, 0.0128556900000000, 0.0554496000000000 ] - [ 0.1777455400000000, 0.1842967500000000, -0.1512141100000000 ] - [ 0.1491465000000000, 0.0989551900000000, 0.1626004900000000 ] - [ 0.2912631200000000, -0.1842616500000000, -0.2644792200000000 ] - [ 0.0868999400000000, 0.5365358500000000, -0.2214377900000000 ] - [ -0.7796728300000000, -0.9988015299999999, -0.9464085600000001 ] - [ -0.2892797100000000, 0.5174660200000000, -0.1122399500000000 ] - [ -0.0382506000000000, -0.2523630000000000, -0.0515136800000000 ] - [ -0.1634978800000000, 0.3449887000000000, 0.2924336800000000 ] - [ 0.3909985300000000, 0.5876415600000000, -0.4198440100000000 ] - [ -0.5821747900000001, -0.6162622900000000, 0.2481577600000000 ] - 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