Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_49733_bgbmin.cif
# energy = 0.294312
#FD = 22.44 T-atoms/1000 Angstroms^3

_cell_length_a           5.6890
_cell_length_b           5.6890
_cell_length_c           44.0691
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.13647 0.25412 0.03033
O O_11_1 0.00000 1.00000 0.02872
O O_11_2 0.00000 0.50000 0.03180
O O_11_3 0.29494 0.29494 0.00000
O O_12_1 0.25587 0.24814 0.06230
Si Si2 0.35855 0.24985 0.09540
O O_22_1 0.50000 1.00000 0.09620
O O_22_2 0.50000 0.50000 0.09596
O O_22_3 0.17918 0.25000 0.12500

_iza_sc_Energy_eV_TO2 = 0.294312

_iza_sc_FrameworkDensity = 22.436291

_iza_sc_avgTD10 = 1027.500

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 63 94 129 172 222 276 335 398 468 542 623 
1 4 10 21 38 61 90 126 171 221 275 334 398 468 542 622

loop_
_iza_sc_VertexSymbols
4.6.6.6.6.6
4.6.4.6_{2}.6.8_{2}

#MMJT_TO_anneal_parms 17 5.688954254 44.069084564 0.136474253 0.254115660 0.030326599 0.358554807 0.249849134 0.095396427 0.028716160 0.031796713 0.294938583 0.255865591 0.248138763 0.062301507 0.096202515 0.095963623 0.179177728 0.294311768
# Graph Descriptor
# 98
# 2
# 0 0 
# 7
# 0 3 0
# 0 4 0
# 0 15 0
# 0 0 1
# 1 6 1
# 1 7 1
# 1 13 1

Viewer

98_2_49733 Dupes Run TOTOPOL

CIF file