Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_10_2_628_bgbmin.cif
# energy = 0.000844
#FD = 19.85 T-atoms/1000 Angstroms^3

_cell_length_a           7.0605
_cell_length_b           8.0914
_cell_length_c           9.7637
_cell_angle_alpha        90.0000
_cell_angle_beta         133.7309
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24385 0.18829 0.21006
O O_11_1 0.00000 0.25991 1.00000
O O_11_2 0.30509 0.00000 0.19389
O O_12_1 0.17125 0.19196 0.33524
O O_12_2 0.50000 0.30210 0.31130
Si Si2 0.20129 0.31151 0.48254
O O_22_1 0.00000 0.25075 0.50000
O O_22_2 0.13290 0.50000 0.40502

_iza_sc_Energy_eV_TO2 = 0.000844

_iza_sc_FrameworkDensity = 19.848261

_iza_sc_avgTD10 = 840.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482 
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8_{3}.6_{2}.8_{3}
4.4.6_{2}.8_{3}.6_{2}.8_{3}

#MMJT_TO_anneal_parms 22 7.060490630 8.091368157 9.763732278 2.334044028 0.243845140 0.188285872 0.210056174 0.201289625 0.311505714 0.482537789 0.259912482 0.305087662 0.193890087 0.171249302 0.191957854 0.335244373 0.499997268 0.302101322 0.311302519 0.250747247 0.132896538 0.405018999 0.000843751
# Graph Descriptor
# 10
# 2
# 0 0 
# 6
# 0 3 0
# 0 21 0
# 0 0 1
# 0 7 1
# 1 4 1
# 1 24 1

Viewer

10_2_628 Dupes Run TOTOPOL

CIF file