Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_9_2_355_bgbmin.cif
# energy = 0.163957
#FD = 32.53 T-atoms/1000 Angstroms^3

_cell_length_a           5.6076
_cell_length_b           9.2505
_cell_length_c           9.6604
_cell_angle_alpha        90.0000
_cell_angle_beta         150.6113
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C c'
_symmetry_Int_Tables_number 9

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.05602 0.00000
O O_11_1 0.51143 0.00575 0.33151
O O_12_1 0.02031 0.01595 0.35499
O O_12_2 0.98359 0.23355 0.00001
Si Si2 0.01481 0.19352 0.34173
O O_22_1 0.03606 0.25000 0.51337

_iza_sc_Energy_eV_TO2 = 0.163957

_iza_sc_FrameworkDensity = 32.531504

_iza_sc_avgTD10 = 1127.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 44 72 104 144 188 240 296 360 428 504 584 672 
1 4 10 24 44 72 104 144 188 240 296 360 428 504 584 672

loop_
_iza_sc_VertexSymbols
4.4.8_{4}.8_{4}.8_{8}.8_{8}
4.4.8_{4}.8_{4}.8_{8}.8_{8}

#MMJT_TO_anneal_parms 20 5.607613205 9.250540125 9.660439532 2.628663720 0.056015687 0.014813131 0.193520062 0.341731347 0.511425122 0.005753178 0.331511449 0.020309357 0.015947309 0.354993574 0.983585123 0.233550336 0.000005566 0.036062570 0.249999502 0.513368081 0.163956592
# Graph Descriptor
# 9
# 2
# 0 0 
# 4
# 0 11 0
# 0 10 1
# 0 18 1
# 1 15 1

Viewer

9_2_355 Dupes Run TOTOPOL

CIF file