Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_142_2_85558_bgbmin.cif
# energy = 0.286701
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           9.3703
_cell_length_b           9.3703
_cell_length_c           21.8672
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'I 41/a c d:1'
_symmetry_Int_Tables_number 142

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.06833 0.16422 0.06440
O O_11_1 0.50000 0.50000 0.06122
O O_11_2 0.50000 0.25000 0.12500
O O_12_1 0.24961 0.45227 0.00000
O O_12_2 0.24411 0.15503 0.06596
Si Si2 0.17999 0.50000 0.06456
O O_22_1 0.50000 0.00000 0.06375
O O_22_2 0.25000 0.41981 0.12500

_iza_sc_Energy_eV_TO2 = 0.286701

_iza_sc_FrameworkDensity = 33.333332

_iza_sc_avgTD10 = 1831.500

loop_
_iza_sc_CoordinationSequence
1 4 12 26 58 109 169 238 308 399 507 614 738 871 1019 1173 
1 4 12 27 58 114 174 229 309 396 508 611 735 872 1009 1180

loop_
_iza_sc_VertexSymbols
5.6.5.6.5.8
5_{2}.6_{2}.6.6.6.10_{3}

#MMJT_TO_anneal_parms 17 9.370303450 21.867238434 0.068325650 0.164218830 0.064398007 0.179992821 0.499999267 0.064555778 0.061219252 0.249611775 0.452273997 0.000000015 0.244107279 0.155030390 0.065956926 0.063750575 0.419805092 0.286700785
# Graph Descriptor
# 142
# 2
# 0 0 
# 6
# 0 1 0
# 0 15 0
# 0 14 1
# 0 26 1
# 1 2 1
# 1 5 1

Viewer

142_2_85558 Dupes Run TOTOPOL

CIF file