Viewer

CIF file

# This CIF file was created by TO_anneal version 1.006

data_12_2_23339_bgbmin.cif
# energy = 0.126188
#FD = 21.68 T-atoms/1000 Angstroms^3

_cell_length_a           12.3724
_cell_length_b           10.4909
_cell_length_c           9.8124
_cell_angle_alpha        90.0000
_cell_angle_beta         144.5854
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.05483 0.13328 0.21586
O O_11_1 0.00000 0.13119 1.00000
O O_11_2 0.00000 0.00000 0.22925
O O_12_1 0.27939 0.13595 0.46245
O O_12_2 0.44067 0.25000 0.17323
Si Si2 0.50000 0.14233 0.34357
O O_22_1 0.50000 0.19220 0.50000
O O_22_2 0.40700 0.00000 0.22776

_iza_sc_Energy_eV_TO2 = 0.126188

_iza_sc_FrameworkDensity = 21.678675

_iza_sc_avgTD10 = 726.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 48 67 92 120 150 185 224 266 312 361 414 
1 4 9 18 32 48 67 92 120 150 185 224 266 312 361 414

loop_
_iza_sc_VertexSymbols
4.4.4.8_{2}.8.8
4.4.4.8_{2}.8.8

#MMJT_TO_anneal_parms 22 12.372361451 10.490936690 9.812408615 2.523491846 0.054826387 0.133275209 0.215857460 0.499999687 0.142328679 0.343572809 0.131190963 0.000000559 0.229252014 0.279387580 0.135946135 0.462450277 0.440671992 0.249998737 0.173229508 0.192197736 0.407003901 0.227756324 0.126187674
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 3 0
# 0 18 0
# 0 7 1
# 0 24 1
# 1 7 1
# 1 18 1

Viewer

12_2_23339 Dupes Run TOTOPOL

CIF file