# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/772cf2ff-94a5-4382-8ba7-e11eda706801/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 NaBi2Sb3O11 / Pn-3 (201) / materials id 556287](https://mdr.nims.go.jp/datasets/214f8a57-e5f7-4634-b458-57cfc080a924) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pn-3" number: 201 Hall_symbol: "P 2 2 3 -1n"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: - 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symbol: O # 26 coordinates: [ 0.836754610000003, 0.211014800000000, 0.500175939999999 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.711014800000000, 0.999824060000001, 0.336754610000003 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.500000000000000, 0.861788869999999, 0.500000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.638211130000001 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.663245389999997, 0.711014800000000, 0.000175939999999 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.288985200000000, 0.999824060000001, 0.663245389999997 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.861788869999999, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.788985200000000, 0.500175939999999, 0.163245389999997 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.500000000000000, 0.500000000000000, 0.138211130000001 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.211014800000000, 0.500175939999999, 0.836754610000003 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.999824060000001, 0.663245389999997, 0.288985200000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.638211130000001, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.836754610000003, 0.788985200000000, 0.499824060000001 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.396754210000002, 0.603245789999998, 0.396754210000002 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.500000000000000, 0.138211130000001, 0.500000000000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.500175939999999, 0.836754610000003, 0.211014800000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.896754210000002, 0.103245789999998, 0.103245789999998 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.138211130000001, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.861788869999999 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.336754610000003, 0.288985200000000, 0.000175939999999 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.000175939999999, 0.336754610000003, 0.288985200000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.361788869999999, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.663245389999997, 0.288985200000000, 0.999824060000001 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.103245789999998, 0.896754210000002, 0.103245789999998 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.288985200000000, 0.000175939999999, 0.336754610000003 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.711014800000000, 0.000175939999999, 0.663245389999997 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.336754610000003, 0.711014800000000, 0.999824060000001 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.896754210000002, 0.896754210000002, 0.896754210000002 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.999824060000001, 0.336754610000003, 0.711014800000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.603245789999998, 0.396754210000002, 0.396754210000002 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.163245389999997, 0.211014800000000, 0.499824060000001 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.163245389999997, 0.788985200000000, 0.500175939999999 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.499824060000001, 0.836754610000003, 0.788985200000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.000000000000000, 0.361788869999999, 0.000000000000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.500175939999999, 0.163245389999997, 0.788985200000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.000175939999999, 0.663245389999997, 0.711014800000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.211014800000000, 0.499824060000001, 0.163245389999997 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.788985200000000, 0.499824060000001, 0.836754610000003 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.396754210000002, 0.396754210000002, 0.603245789999998 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.603245789999998, 0.603245789999998, 0.603245789999998 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.103245789999998, 0.103245789999998, 0.896754210000002 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.000000000000000, 0.000000000000000, 0.361788869999999 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.499824060000001, 0.163245389999997, 0.211014800000000 ] mass: 15.999400 reduced_to: 68nac: born_effective_charge: - # 1 (Na) - [ 1.194894540000000, 0.091124230000000, -0.000860330000000 ] - [ 0.000860330000000, 1.194894540000000, -0.091124230000000 ] - [ -0.091124230000000, -0.000860330000000, 1.194894540000000 ] - # 2 (Na) - [ 1.194894540000000, 0.091124230000000, 0.000860330000000 ] - [ 0.000860330000000, 1.194894540000000, 0.091124230000000 ] - [ 0.091124230000000, 0.000860330000000, 1.194894540000000 ] - # 3 (Na) - [ 1.194894540000000, -0.091124230000000, -0.000860330000000 ] - [ -0.000860330000000, 1.194894540000000, 0.091124230000000 ] - [ -0.091124230000000, 0.000860330000000, 1.194894540000000 ] - # 4 (Na) - [ 1.194894540000000, -0.091124230000000, 0.000860330000000 ] - [ -0.000860330000000, 1.194894540000000, -0.091124230000000 ] - [ 0.091124230000000, -0.000860330000000, 1.194894540000000 ] - # 5 (Bi) - [ 4.113270310000001, 0.370966580000000, -0.275843880000000 ] - [ 0.275843880000000, 4.113270310000001, -0.370966580000000 ] - [ -0.370966580000000, -0.275843880000000, 4.113270310000001 ] - # 6 (Bi) - [ 4.113270310000001, -0.370966580000000, -0.275843880000000 ] - [ -0.275843880000000, 4.113270310000001, 0.370966580000000 ] - [ -0.370966580000000, 0.275843880000000, 4.113270310000001 ] - # 7 (Bi) - [ 4.113270310000001, 0.370966580000000, 0.275843880000000 ] - [ 0.275843880000000, 4.113270310000001, 0.370966580000000 ] - [ 0.370966580000000, 0.275843880000000, 4.113270310000001 ] - # 8 (Bi) - [ 4.113270310000001, -0.370966580000000, 0.275843880000000 ] - [ -0.275843880000000, 4.113270310000001, -0.370966580000000 ] - [ 0.370966580000000, -0.275843880000000, 4.113270310000001 ] - # 9 (Bi) - [ 4.113270310000001, -0.370966580000000, 0.275843880000000 ] - [ -0.275843880000000, 4.113270310000001, -0.370966580000000 ] - [ 0.370966580000000, -0.275843880000000, 4.113270310000001 ] - # 10 (Bi) - [ 4.113270310000001, 0.370966580000000, 0.275843880000000 ] - [ 0.275843880000000, 4.113270310000001, 0.370966580000000 ] - [ 0.370966580000000, 0.275843880000000, 4.113270310000001 ] - # 11 (Bi) - [ 4.113270310000001, -0.370966580000000, -0.275843880000000 ] - [ -0.275843880000000, 4.113270310000001, 0.370966580000000 ] - [ -0.370966580000000, 0.275843880000000, 4.113270310000001 ] - # 12 (Bi) - [ 4.113270310000001, 0.370966580000000, -0.275843880000000 ] - [ 0.275843880000000, 4.113270310000001, -0.370966580000000 ] - [ -0.370966580000000, -0.275843880000000, 4.113270310000001 ] - # 13 (Sb) - [ 4.505658819999998, -0.000000000000000, 0.282847020000000 ] - [ -0.000000000000000, 4.938147939999997, -0.000000000000000 ] - [ 0.136069000000000, -0.000000000000000, 5.412016710000002 ] - # 14 (Sb) - [ 4.505658819999998, -0.000000000000000, -0.282847020000000 ] - [ -0.000000000000000, 4.938147939999997, -0.000000000000000 ] - [ -0.136069000000000, -0.000000000000000, 5.412016710000002 ] - # 15 (Sb) - [ 4.938147939999997, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 5.412016710000002, -0.136069000000000 ] - [ -0.000000000000000, -0.282847020000000, 4.505658819999998 ] - # 16 (Sb) - [ 5.412016710000002, 0.136069000000000, -0.000000000000000 ] - [ 0.282847020000000, 4.505658819999998, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 4.938147939999997 ] - # 17 (Sb) - [ 4.938147939999997, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 5.412016710000002, 0.136069000000000 ] - [ -0.000000000000000, 0.282847020000000, 4.505658819999998 ] - # 18 (Sb) - [ 4.938147939999997, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 5.412016710000002, -0.136069000000000 ] - [ -0.000000000000000, -0.282847020000000, 4.505658819999998 ] - # 19 (Sb) - [ 4.505658819999998, -0.000000000000000, 0.282847020000000 ] - [ -0.000000000000000, 4.938147939999997, -0.000000000000000 ] - [ 0.136069000000000, -0.000000000000000, 5.412016710000002 ] - # 20 (Sb) - [ 5.412016710000002, -0.136069000000000, -0.000000000000000 ] - [ -0.282847020000000, 4.505658819999998, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 4.938147939999997 ] - # 21 (Sb) - [ 5.412016710000002, -0.136069000000000, -0.000000000000000 ] - [ -0.282847020000000, 4.505658819999998, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 4.938147939999997 ] - # 22 (Sb) - [ 5.412016710000002, 0.136069000000000, -0.000000000000000 ] - [ 0.282847020000000, 4.505658819999998, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 4.938147939999997 ] - # 23 (Sb) - [ 4.938147939999997, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 5.412016710000002, 0.136069000000000 ] - [ -0.000000000000000, 0.282847020000000, 4.505658819999998 ] - # 24 (Sb) - [ 4.505658819999998, -0.000000000000000, -0.282847020000000 ] - [ -0.000000000000000, 4.938147939999997, -0.000000000000000 ] - [ -0.136069000000000, -0.000000000000000, 5.412016710000002 ] - # 25 (O) - [ -1.556366150000000, -0.000000000000000, 0.163657860000000 ] - [ -0.000000000000000, -2.936852960000001, -0.000000000000000 ] - [ 0.105895530000000, -0.000000000000000, -2.418357500000000 ] - # 26 (O) - [ -2.141083760000000, -0.157230780000000, 0.212643090000000 ] - [ -0.265794690000000, -3.000226409999998, -0.158802090000000 ] - [ 0.138142030000000, -0.073690580000000, -1.390545550000000 ] - # 27 (O) - [ -3.000226409999998, 0.158802090000000, -0.265794690000000 ] - [ 0.073690580000000, -1.390545550000000, -0.138142030000000 ] - [ -0.157230780000000, -0.212643090000000, -2.141083760000001 ] - # 28 (O) - [ -1.556366150000000, -0.000000000000000, 0.163657860000000 ] - [ -0.000000000000000, -2.936852960000001, -0.000000000000000 ] - [ 0.105895530000000, -0.000000000000000, -2.418357500000000 ] - # 29 (O) - [ -2.418357499999999, 0.105895530000000, -0.000000000000000 ] - [ 0.163657860000000, -1.556366150000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -2.936852960000001 ] - # 30 (O) - [ -2.141083760000000, 0.157230780000000, -0.212643090000000 ] - [ 0.265794690000000, -3.000226409999998, -0.158802090000000 ] - [ -0.138142030000000, -0.073690580000000, -1.390545550000000 ] - # 31 (O) - [ -3.000226409999998, -0.158802090000000, -0.265794690000000 ] - [ -0.073690580000000, -1.390545550000000, 0.138142030000000 ] - [ -0.157230780000000, 0.212643090000000, -2.141083760000001 ] - # 32 (O) - [ -2.936852960000001, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -2.418357499999999, 0.105895530000000 ] - [ -0.000000000000000, 0.163657860000000, -1.556366150000000 ] - # 33 (O) - [ -3.000226409999998, 0.158802090000000, -0.265794690000000 ] - [ 0.073690580000000, -1.390545550000000, -0.138142030000000 ] - [ -0.157230780000000, -0.212643090000000, -2.141083760000001 ] - # 34 (O) - [ -2.418357499999999, -0.105895530000000, -0.000000000000000 ] - [ -0.163657860000000, -1.556366150000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -2.936852960000001 ] - # 35 (O) - [ -3.000226409999998, -0.158802090000000, -0.265794690000000 ] - [ -0.073690580000000, -1.390545550000000, 0.138142030000000 ] - [ -0.157230780000000, 0.212643090000000, -2.141083760000001 ] - # 36 (O) - [ -1.390545550000000, 0.138142030000000, -0.073690580000000 ] - [ 0.212643090000000, -2.141083760000000, -0.157230780000000 ] - [ -0.158802090000000, -0.265794690000000, -3.000226409999998 ] - # 37 (O) - [ -2.936852960000001, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -2.418357499999999, 0.105895530000000 ] - [ -0.000000000000000, 0.163657860000000, -1.556366150000000 ] - # 38 (O) - [ -2.141083760000000, 0.157230780000000, -0.212643090000000 ] - [ 0.265794690000000, -3.000226409999998, -0.158802090000000 ] - [ -0.138142030000000, -0.073690580000000, -1.390545550000000 ] - # 39 (O) - [ -2.150985290000001, -0.349320370000000, 0.359551720000000 ] - [ -0.359551720000000, -2.150985290000001, -0.349320370000000 ] - [ 0.349320370000000, -0.359551720000000, -2.150985290000001 ] - # 40 (O) - [ -1.556366150000000, -0.000000000000000, -0.163657860000000 ] - [ -0.000000000000000, -2.936852960000001, -0.000000000000000 ] - [ -0.105895530000000, -0.000000000000000, -2.418357500000000 ] - # 41 (O) - [ -1.390545550000000, 0.138142030000000, -0.073690580000000 ] - [ 0.212643090000000, -2.141083760000000, -0.157230780000000 ] - [ -0.158802090000000, -0.265794690000000, -3.000226409999998 ] - # 42 (O) - [ -2.150985290000001, -0.349320370000000, -0.359551720000000 ] - [ -0.359551720000000, -2.150985290000001, 0.349320370000000 ] - [ -0.349320370000000, 0.359551720000000, -2.150985290000001 ] - # 43 (O) - [ -2.936852960000001, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -2.418357499999999, -0.105895530000000 ] - [ -0.000000000000000, -0.163657860000000, -1.556366150000000 ] - # 44 (O) - [ -2.418357499999999, 0.105895530000000, -0.000000000000000 ] - [ 0.163657860000000, -1.556366150000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -2.936852960000001 ] - # 45 (O) - [ -2.141083760000000, 0.157230780000000, 0.212643090000000 ] - [ 0.265794690000000, -3.000226409999998, 0.158802090000000 ] - [ 0.138142030000000, 0.073690580000000, -1.390545550000000 ] - # 46 (O) - [ -1.390545550000000, 0.138142030000000, 0.073690580000000 ] - [ 0.212643090000000, -2.141083760000000, 0.157230780000000 ] - [ 0.158802090000000, 0.265794690000000, -3.000226409999998 ] - # 47 (O) - [ -2.936852960000001, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -2.418357499999999, -0.105895530000000 ] - [ -0.000000000000000, -0.163657860000000, -1.556366150000000 ] - # 48 (O) - [ -2.141083760000000, -0.157230780000000, 0.212643090000000 ] - [ -0.265794690000000, -3.000226409999998, -0.158802090000000 ] - [ 0.138142030000000, -0.073690580000000, -1.390545550000000 ] - # 49 (O) - [ -2.150985290000001, -0.349320370000000, 0.359551720000000 ] - [ -0.359551720000000, -2.150985290000001, -0.349320370000000 ] - [ 0.349320370000000, -0.359551720000000, -2.150985290000001 ] - # 50 (O) - [ -3.000226409999998, 0.158802090000000, 0.265794690000000 ] - [ 0.073690580000000, -1.390545550000000, 0.138142030000000 ] - [ 0.157230780000000, 0.212643090000000, -2.141083760000001 ] - # 51 (O) - [ -3.000226409999998, -0.158802090000000, 0.265794690000000 ] - [ -0.073690580000000, -1.390545550000000, -0.138142030000000 ] - [ 0.157230780000000, -0.212643090000000, -2.141083760000001 ] - # 52 (O) - [ -2.141083760000000, -0.157230780000000, -0.212643090000000 ] - [ -0.265794690000000, -3.000226409999998, 0.158802090000000 ] - [ -0.138142030000000, 0.073690580000000, -1.390545550000000 ] - # 53 (O) - [ -2.150985290000001, 0.349320370000000, 0.359551720000000 ] - [ 0.359551720000000, -2.150985290000001, 0.349320370000000 ] - [ 0.349320370000000, 0.359551720000000, -2.150985290000001 ] - # 54 (O) - [ -1.390545550000000, -0.138142030000000, 0.073690580000000 ] - [ -0.212643090000000, -2.141083760000000, -0.157230780000000 ] - [ 0.158802090000000, -0.265794690000000, -3.000226409999998 ] - # 55 (O) - [ -2.150985290000001, -0.349320370000000, -0.359551720000000 ] - [ -0.359551720000000, -2.150985290000001, 0.349320370000000 ] - [ -0.349320370000000, 0.359551720000000, -2.150985290000001 ] - # 56 (O) - [ -2.141083760000000, 0.157230780000000, 0.212643090000000 ] - [ 0.265794690000000, -3.000226409999998, 0.158802090000000 ] - [ 0.138142030000000, 0.073690580000000, -1.390545550000000 ] - # 57 (O) - [ -2.141083760000000, -0.157230780000000, -0.212643090000000 ] - [ -0.265794690000000, -3.000226409999998, 0.158802090000000 ] - [ -0.138142030000000, 0.073690580000000, -1.390545550000000 ] - # 58 (O) - [ -1.390545550000000, -0.138142030000000, -0.073690580000000 ] - [ -0.212643090000000, -2.141083760000000, 0.157230780000000 ] - [ -0.158802090000000, 0.265794690000000, -3.000226409999998 ] - # 59 (O) - [ -1.556366150000000, -0.000000000000000, -0.163657860000000 ] - [ -0.000000000000000, -2.936852960000001, -0.000000000000000 ] - [ -0.105895530000000, -0.000000000000000, -2.418357500000000 ] - # 60 (O) - [ -1.390545550000000, -0.138142030000000, 0.073690580000000 ] - [ -0.212643090000000, -2.141083760000000, -0.157230780000000 ] - [ 0.158802090000000, -0.265794690000000, -3.000226409999998 ] - # 61 (O) - [ -1.390545550000000, -0.138142030000000, -0.073690580000000 ] - [ -0.212643090000000, -2.141083760000000, 0.157230780000000 ] - [ -0.158802090000000, 0.265794690000000, -3.000226409999998 ] - # 62 (O) - [ -3.000226409999998, 0.158802090000000, 0.265794690000000 ] - [ 0.073690580000000, -1.390545550000000, 0.138142030000000 ] - [ 0.157230780000000, 0.212643090000000, -2.141083760000001 ] - # 63 (O) - [ -3.000226409999998, -0.158802090000000, 0.265794690000000 ] - [ -0.073690580000000, -1.390545550000000, -0.138142030000000 ] - [ 0.157230780000000, -0.212643090000000, -2.141083760000001 ] - # 64 (O) - [ -2.150985290000001, 0.349320370000000, -0.359551720000000 ] - [ 0.359551720000000, -2.150985290000001, -0.349320370000000 ] - [ -0.349320370000000, -0.359551720000000, -2.150985290000001 ] - # 65 (O) - [ -2.150985290000001, 0.349320370000000, 0.359551720000000 ] - [ 0.359551720000000, -2.150985290000001, 0.349320370000000 ] - [ 0.349320370000000, 0.359551720000000, -2.150985290000001 ] - # 66 (O) - [ -2.150985290000001, 0.349320370000000, -0.359551720000000 ] - [ 0.359551720000000, -2.150985290000001, -0.349320370000000 ] - [ -0.349320370000000, -0.359551720000000, -2.150985290000001 ] - # 67 (O) - [ -2.418357499999999, -0.105895530000000, -0.000000000000000 ] - [ -0.163657860000000, -1.556366150000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -2.936852960000001 ] - # 68 (O) - [ -1.390545550000000, 0.138142030000000, 0.073690580000000 ] - [ 0.212643090000000, -2.141083760000000, 0.157230780000000 ] - [ 0.158802090000000, 0.265794690000000, -3.000226409999998 ] dielectric_constant: - [ 4.947899309999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.947899309999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.947899309999998 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0019117011647914, 0.0118114180233044, -0.0275106489006584 ] - [ -0.0097131446140899, 0.0037621145420777, -0.0281336331794894 ] - [ 0.0285014902513904, -0.0026393303643109, 0.0089832615835189 ] - [ 0.0118854974971103, 0.0223596484324193, 0.0160866737153705 ] - [ -0.0092666972160875, -0.0062938843367371, 0.0278301157500491 ] - 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