Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_373779_bgbmin.cif
# energy = 0.978760
#FD = 22.69 T-atoms/1000 Angstroms^3

_cell_length_a           9.0416
_cell_length_b           9.0416
_cell_length_c           17.2505
_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 0.00009 0.67239 0.01756
O O_11_1 0.00000 0.50000 0.04885
O O_12_1 0.04440 0.17141 0.06461
O O_12_2 0.16480 0.38425 0.03743
O O_12_3 0.29593 0.00014 0.07587
Si Si2 0.19434 0.12345 0.11819
O O_22_1 0.31318 0.25000 0.12500

_iza_sc_Energy_eV_TO2 = 0.978760

_iza_sc_FrameworkDensity = 22.691158

_iza_sc_avgTD10 = 676.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 25 44 64 86 116 135 182 223 241 304 361 376 
1 4 7 14 25 39 72 81 102 156 173 195 284 284 316 450

loop_
_iza_sc_VertexSymbols
3.12_{4}.4.10_{12}.10_{4}.10_{4}
3.4.3.10_{8}.10_{8}.12_{4}

#MMJT_TO_anneal_parms 19 9.041612438 17.250494128 0.000088596 0.672393349 0.017564698 0.194335681 0.123449935 0.118193502 0.048848205 0.044398407 0.171406552 0.064614998 0.164796542 0.384254548 0.037429085 0.295926235 0.000142345 0.075872158 0.313182680 0.978760468
# Graph Descriptor
# 98
# 2
# 0 0 
# 5
# 0 4 0
# 0 4 1
# 0 9 1
# 0 20 1
# 1 13 1

Viewer

98_2_373779 Dupes Run TOTOPOL

CIF file