# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/34752ce2-9101-4b81-a578-734c9af06c13/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 YScO3 / Pnma (62) / materials id 755165](https://mdr.nims.go.jp/datasets/8510046f-be1c-4504-8ee5-2a43711d3508)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     5.689986830000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.878463560000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.394981620000000 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.936389570000000,  0.750000000000000,  0.979517630000000 ]    mass: 88.905850  - symbol: Y  # 2    coordinates: [  0.563610430000000,  0.250000000000000,  0.479517630000000 ]    mass: 88.905850  - symbol: Y  # 3    coordinates: [  0.436389570000000,  0.750000000000000,  0.520482370000000 ]    mass: 88.905850  - symbol: Y  # 4    coordinates: [  0.063610430000000,  0.250000000000000,  0.020482370000000 ]    mass: 88.905850  - symbol: Sc # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912  - symbol: Sc # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 44.955912  - symbol: Sc # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912  - symbol: Sc # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 44.955912  - symbol: O  # 9    coordinates: [  0.942268990000000,  0.250000000000000,  0.631040930000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.805963630000000,  0.431255500000000,  0.191069430000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.805963630000000,  0.068744500000000,  0.191069430000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.694036370000000,  0.568744500000000,  0.691069430000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.694036370000000,  0.931255500000000,  0.691069430000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.557731010000000,  0.750000000000000,  0.131040930000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.442268990000000,  0.250000000000000,  0.868959070000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.305963630000000,  0.431255500000000,  0.308930570000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.305963630000000,  0.068744500000000,  0.308930570000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.194036370000000,  0.568744500000000,  0.808930570000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.194036370000000,  0.931255500000000,  0.808930570000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.057731010000000,  0.750000000000000,  0.368959070000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.175747331211310,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.126928301741108,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.185357443349362 ] # c*unit_cell:  lattice:  - [     5.689986830000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.878463560000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.394981620000000 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.936389570000000,  0.750000000000000,  0.979517630000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 2    coordinates: [  0.563610430000000,  0.250000000000000,  0.479517630000000 ]    mass: 88.905850    reduced_to: 2  - symbol: Y  # 3    coordinates: [  0.436389570000000,  0.750000000000000,  0.520482370000000 ]    mass: 88.905850    reduced_to: 3  - symbol: Y  # 4    coordinates: [  0.063610430000000,  0.250000000000000,  0.020482370000000 ]    mass: 88.905850    reduced_to: 4  - symbol: Sc # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 5  - symbol: Sc # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 6  - symbol: Sc # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 7  - symbol: Sc # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.942268990000000,  0.250000000000000,  0.631040930000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.805963630000000,  0.431255500000000,  0.191069430000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.805963630000000,  0.068744500000000,  0.191069430000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.694036370000000,  0.568744500000000,  0.691069430000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.694036370000000,  0.931255500000000,  0.691069430000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.557731010000000,  0.750000000000000,  0.131040930000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.442268990000000,  0.250000000000000,  0.868959070000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.305963630000000,  0.431255500000000,  0.308930570000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.305963630000000,  0.068744500000000,  0.308930570000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.194036370000000,  0.568744500000000,  0.808930570000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.194036370000000,  0.931255500000000,  0.808930570000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.057731010000000,  0.750000000000000,  0.368959070000000 ]    mass: 15.999400    reduced_to: 20supercell:  lattice:  - [    11.379973659999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.878463560000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.789963240000001 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.468194785000000,  0.750000000000000,  0.489758815000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 2    coordinates: [  0.968194785000000,  0.750000000000000,  0.489758815000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 3    coordinates: [  0.468194785000000,  0.750000000000000,  0.989758815000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 4    coordinates: [  0.968194785000000,  0.750000000000000,  0.989758815000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 5    coordinates: [  0.281805215000000,  0.250000000000000,  0.239758815000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 6    coordinates: [  0.781805215000000,  0.250000000000000,  0.239758815000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 7    coordinates: [  0.281805215000000,  0.250000000000000,  0.739758815000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 8    coordinates: [  0.781805215000000,  0.250000000000000,  0.739758815000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 9    coordinates: [  0.218194785000000,  0.750000000000000,  0.260241185000000 ]    mass: 88.905850    reduced_to: 9  - symbol: Y  # 10    coordinates: [  0.718194785000000,  0.750000000000000,  0.260241185000000 ]    mass: 88.905850    reduced_to: 9  - symbol: Y  # 11    coordinates: [  0.218194785000000,  0.750000000000000,  0.760241185000000 ]    mass: 88.905850    reduced_to: 9  - symbol: Y  # 12    coordinates: [  0.718194785000000,  0.750000000000000,  0.760241185000000 ]    mass: 88.905850    reduced_to: 9  - symbol: Y  # 13    coordinates: [  0.031805215000000,  0.250000000000000,  0.010241185000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 14    coordinates: [  0.531805215000000,  0.250000000000000,  0.010241185000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 15    coordinates: [  0.031805215000000,  0.250000000000000,  0.510241185000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 16    coordinates: [  0.531805215000000,  0.250000000000000,  0.510241185000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Sc # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 44.955912    reduced_to: 17  - symbol: Sc # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 44.955912    reduced_to: 17  - symbol: Sc # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 44.955912    reduced_to: 17  - symbol: Sc # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 44.955912    reduced_to: 17  - symbol: Sc # 21    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 21  - symbol: Sc # 22    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 21  - symbol: Sc # 23    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 21  - symbol: Sc # 24    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 21  - symbol: Sc # 25    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 25  - symbol: Sc # 26    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 25  - symbol: Sc # 27    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 25  - symbol: Sc # 28    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 25  - symbol: Sc # 29    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 44.955912    reduced_to: 29  - symbol: Sc # 30    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 44.955912    reduced_to: 29  - symbol: Sc # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 44.955912    reduced_to: 29  - symbol: Sc # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 44.955912    reduced_to: 29  - symbol: O  # 33    coordinates: [  0.471134495000000,  0.250000000000000,  0.315520465000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.971134495000000,  0.250000000000000,  0.315520465000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.471134495000000,  0.250000000000000,  0.815520465000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.971134495000000,  0.250000000000000,  0.815520465000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.402981815000000,  0.431255500000000,  0.095534715000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.902981815000000,  0.431255500000000,  0.095534715000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.402981815000000,  0.431255500000000,  0.595534715000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.902981815000000,  0.431255500000000,  0.595534715000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.402981815000000,  0.068744500000000,  0.095534715000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.902981815000000,  0.068744500000000,  0.095534715000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.402981815000000,  0.068744500000000,  0.595534715000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.902981815000000,  0.068744500000000,  0.595534715000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.347018185000000,  0.568744500000000,  0.345534715000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.847018185000000,  0.568744500000000,  0.345534715000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.347018185000000,  0.568744500000000,  0.845534715000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 48    coordinates: [  0.847018185000000,  0.568744500000000,  0.845534715000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 49    coordinates: [  0.347018185000000,  0.931255500000000,  0.345534715000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.847018185000000,  0.931255500000000,  0.345534715000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.347018185000000,  0.931255500000000,  0.845534715000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.847018185000000,  0.931255500000000,  0.845534715000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.278865505000000,  0.750000000000000,  0.065520465000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.778865505000000,  0.750000000000000,  0.065520465000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.278865505000000,  0.750000000000000,  0.565520465000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.778865505000000,  0.750000000000000,  0.565520465000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.221134495000000,  0.250000000000000,  0.434479535000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.721134495000000,  0.250000000000000,  0.434479535000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.221134495000000,  0.250000000000000,  0.934479535000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.721134495000000,  0.250000000000000,  0.934479535000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.152981815000000,  0.431255500000000,  0.154465285000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.652981815000000,  0.431255500000000,  0.154465285000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.152981815000000,  0.431255500000000,  0.654465285000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.652981815000000,  0.431255500000000,  0.654465285000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 65    coordinates: [  0.152981815000000,  0.068744500000000,  0.154465285000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.652981815000000,  0.068744500000000,  0.154465285000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.152981815000000,  0.068744500000000,  0.654465285000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.652981815000000,  0.068744500000000,  0.654465285000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.097018185000000,  0.568744500000000,  0.404465285000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.597018185000000,  0.568744500000000,  0.404465285000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 71    coordinates: [  0.097018185000000,  0.568744500000000,  0.904465285000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 72    coordinates: [  0.597018185000000,  0.568744500000000,  0.904465285000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 73    coordinates: [  0.097018185000000,  0.931255500000000,  0.404465285000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.597018185000000,  0.931255500000000,  0.404465285000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.097018185000000,  0.931255500000000,  0.904465285000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.597018185000000,  0.931255500000000,  0.904465285000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.028865505000000,  0.750000000000000,  0.184479535000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.528865505000000,  0.750000000000000,  0.184479535000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 79    coordinates: [  0.028865505000000,  0.750000000000000,  0.684479535000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 80    coordinates: [  0.528865505000000,  0.750000000000000,  0.684479535000000 ]    mass: 15.999400    reduced_to: 77born_effective_charge:- # 1 (Y)  - [  3.969796260000000,  0.000000000000000, -0.124746410000000 ]  - [  0.000000000000000,  3.429503830000000,  0.000000000000000 ]  - [ -0.234274550000000,  0.000000000000000,  3.982760290000000 ]- # 2 (Y)  - [  3.969796260000000,  0.000000000000000,  0.124746410000000 ]  - [  0.000000000000000,  3.429503830000000,  0.000000000000000 ]  - [  0.234274550000000,  0.000000000000000,  3.982760290000000 ]- # 3 (Y)  - [  3.969796260000000,  0.000000000000000,  0.124746410000000 ]  - [  0.000000000000000,  3.429503830000000,  0.000000000000000 ]  - [  0.234274550000000,  0.000000000000000,  3.982760290000000 ]- # 4 (Y)  - [  3.969796260000000,  0.000000000000000, -0.124746410000000 ]  - [  0.000000000000000,  3.429503830000000,  0.000000000000000 ]  - [ -0.234274550000000,  0.000000000000000,  3.982760290000000 ]- # 5 (Sc)  - [  4.134363200000000, -0.113499550000000, -0.085906790000000 ]  - [ -0.151883220000000,  3.908457890000000, -0.065670320000000 ]  - [ -0.201512590000000, -0.255000540000000,  4.056996820000000 ]- # 6 (Sc)  - [  4.134363200000000,  0.113499550000000,  0.085906790000000 ]  - [  0.151883220000000,  3.908457890000000, -0.065670320000000 ]  - [  0.201512590000000, -0.255000540000000,  4.056996820000000 ]- # 7 (Sc)  - [  4.134363200000000, -0.113499550000000,  0.085906790000000 ]  - [ -0.151883220000000,  3.908457890000000,  0.065670320000000 ]  - [  0.201512590000000,  0.255000540000000,  4.056996820000000 ]- # 8 (Sc)  - [  4.134363200000000,  0.113499550000000, -0.085906790000000 ]  - [  0.151883220000000,  3.908457890000000,  0.065670320000000 ]  - [ -0.201512590000000,  0.255000540000000,  4.056996820000000 ]- # 9 (O)  - [ -2.194828230000000,  0.000000000000000, -0.456502700000000 ]  - [  0.000000000000000, -3.023295600000000,  0.000000000000000 ]  - [ -0.406129480000000,  0.000000000000000, -2.642149670000000 ]- # 10 (O)  - [ -2.954665620000000,  0.218497810000000, -0.455893290000000 ]  - [  0.235577420000000, -2.157333060000000, -0.042482580000000 ]  - [ -0.427743850000000, -0.003835120000000, -2.698803720000000 ]- # 11 (O)  - [ -2.954665620000000, -0.218497810000000, -0.455893290000000 ]  - [ -0.235577420000000, -2.157333060000000,  0.042482580000000 ]  - [ -0.427743850000000,  0.003835120000000, -2.698803720000000 ]- # 12 (O)  - [ -2.954665620000000,  0.218497810000000,  0.455893290000000 ]  - [  0.235577420000000, -2.157333060000000,  0.042482580000000 ]  - [  0.427743850000000,  0.003835120000000, -2.698803720000000 ]- # 13 (O)  - [ -2.954665620000000, -0.218497810000000,  0.455893290000000 ]  - [ -0.235577420000000, -2.157333060000000, -0.042482580000000 ]  - [  0.427743850000000, -0.003835120000000, -2.698803720000000 ]- # 14 (O)  - [ -2.194828230000000,  0.000000000000000,  0.456502700000000 ]  - [  0.000000000000000, -3.023295600000000,  0.000000000000000 ]  - [  0.406129480000000,  0.000000000000000, -2.642149670000000 ]- # 15 (O)  - [ -2.194828230000000,  0.000000000000000,  0.456502700000000 ]  - [  0.000000000000000, -3.023295600000000,  0.000000000000000 ]  - [  0.406129480000000,  0.000000000000000, -2.642149670000000 ]- # 16 (O)  - [ -2.954665620000000,  0.218497810000000,  0.455893290000000 ]  - [  0.235577420000000, -2.157333060000000,  0.042482580000000 ]  - [  0.427743850000000,  0.003835120000000, -2.698803720000000 ]- # 17 (O)  - [ -2.954665620000000, -0.218497810000000,  0.455893290000000 ]  - [ -0.235577420000000, -2.157333060000000, -0.042482580000000 ]  - [  0.427743850000000, -0.003835120000000, -2.698803720000000 ]- # 18 (O)  - [ -2.954665620000000,  0.218497810000000, -0.455893290000000 ]  - [  0.235577420000000, -2.157333060000000, -0.042482580000000 ]  - [ -0.427743850000000, -0.003835120000000, -2.698803720000000 ]- # 19 (O)  - [ -2.954665620000000, -0.218497810000000, -0.455893290000000 ]  - [ -0.235577420000000, -2.157333060000000,  0.042482580000000 ]  - [ -0.427743850000000,  0.003835120000000, -2.698803720000000 ]- # 20 (O)  - [ -2.194828230000000,  0.000000000000000, -0.456502700000000 ]  - 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