Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_27029_bgbmin.cif
# energy = 0.012418
#FD = 16.51 T-atoms/1000 Angstroms^3

_cell_length_a           30.9942
_cell_length_b           9.8317
_cell_length_c           9.7598
_cell_angle_alpha        90.0000
_cell_angle_beta         19.0112
_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 0.15084 0.15830 0.38904
O O_11_1 0.25000 0.25000 1.00000
O O_11_2 0.19293 0.00000 0.24793
O O_12_1 0.16317 0.20441 0.51072
O O_12_2 0.00005 0.17990 0.78874
Si Si2 0.15068 0.15839 0.70650
O O_22_1 0.25000 0.25000 0.50000
O O_22_2 0.19103 0.00000 0.60047

_iza_sc_Energy_eV_TO2 = 0.012418

_iza_sc_FrameworkDensity = 16.514994

_iza_sc_avgTD10 = 787.000

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451

loop_
_iza_sc_VertexSymbols
4.8_{2}.4.8_{2}.4.8_{2}
4.8_{2}.4.8_{2}.4.8_{2}

#MMJT_TO_anneal_parms 20 30.994232420 9.831721009 9.759828243 0.331808480 0.150844669 0.158300814 0.389035069 0.150681856 0.158393445 0.706496327 0.192926868 0.247927918 0.163167356 0.204409523 0.510719143 0.000047974 0.179900922 0.788740380 0.191026224 0.600468227 0.012418107
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 15 0
# 0 18 0
# 0 0 1
# 0 5 1
# 1 16 1
# 1 18 1

Viewer

12_2_27029 Dupes Run TOTOPOL

CIF file