Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_15_2_183610_bgbmin.cif
# energy = 0.021918
#FD = 18.01 T-atoms/1000 Angstroms^3

_cell_length_a           9.3220
_cell_length_b           10.4764
_cell_length_c           13.0236
_cell_angle_alpha        90.0000
_cell_angle_beta         44.3048
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_Int_Tables_number 15

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.11900 0.07893
O O_11_1 0.50000 0.50000 0.50000
O O_12_1 0.18322 0.10187 0.06703
O O_12_2 0.21876 0.12341 0.25039
O O_12_3 0.02953 0.25014 0.00003
Si Si2 0.34201 0.11893 0.07961
O O_22_1 0.00000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.021918

_iza_sc_FrameworkDensity = 18.010077

_iza_sc_avgTD10 = 864.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497 
1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{3}
4.6.4.6.6.8_{3}

#MMJT_TO_anneal_parms 19 9.322007725 10.476407352 13.023613848 0.773264776 0.000001713 0.118998292 0.078932919 0.342008735 0.118931936 0.079610345 0.183216369 0.101865304 0.067028407 0.218764013 0.123408686 0.250387537 0.029525642 0.250135253 0.000031117 0.021917905
# Graph Descriptor
# 15
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 5 1
# 0 17 1
# 1 13 1

Viewer

15_2_183610 Dupes Run TOTOPOL

CIF file