Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_106_2_7820_bgbmin.cif
# energy = 0.835499
#FD = 32.08 T-atoms/1000 Angstroms^3

_cell_length_a           10.3101
_cell_length_b           10.3101
_cell_length_c           4.6919
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42 b c'
_symmetry_Int_Tables_number 106

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11100 0.12111 0.00000
O O_11_1 0.48065 0.37866 0.21939
O O_12_1 0.22669 0.08767 0.22299
O O_12_2 0.22875 0.36982 0.38007
Si Si2 0.14670 0.50000 0.29193
O O_22_1 0.40020 0.06309 0.00065

_iza_sc_Energy_eV_TO2 = 0.835499

_iza_sc_FrameworkDensity = 32.080714

_iza_sc_avgTD10 = 1087.500

loop_
_iza_sc_CoordinationSequence
1 4 12 25 44 70 103 138 175 232 298 344 409 512 593 656 
1 4 12 25 40 67 102 134 176 228 284 347 410 483 578 664

loop_
_iza_sc_VertexSymbols
5.5.6.6.6_{3}.6_{3}
5.5.5.6_{5}.7.7

#MMJT_TO_anneal_parms 19 10.310105045 4.691911120 0.110997739 0.121105922 0.146698626 0.499995377 0.291926167 0.480646072 0.378659479 0.219385388 0.226691371 0.087666875 0.222986255 0.228747781 0.369821334 0.380066680 0.400200210 0.063087505 0.000653919 0.835499487
# Graph Descriptor
# 106
# 2
# 0 0 
# 4
# 0 5 0
# 0 16 1
# 0 18 1
# 1 23 1

Viewer

106_2_7820 Dupes Run TOTOPOL

CIF file