Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_482049_bgbmin.cif
# energy = 0.920938
#FD = 28.83 T-atoms/1000 Angstroms^3

_cell_length_a           7.0404
_cell_length_b           7.0404
_cell_length_c           22.3957
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.43733 0.27372 0.06195
O O_11_1 0.50000 0.50000 0.05589
O O_11_2 0.49999 0.25000 0.12500
O O_12_1 0.23358 0.14950 0.07044
O O_12_2 0.40374 0.84280 0.03232
Si Si2 0.21392 0.90823 0.06481
O O_22_1 0.15098 0.75000 0.12500
O O_22_2 0.12101 0.87899 0.00000

_iza_sc_Energy_eV_TO2 = 0.920938

_iza_sc_FrameworkDensity = 28.826823

_iza_sc_avgTD10 = 1317.000

loop_
_iza_sc_CoordinationSequence
1 4 10 17 36 63 112 172 228 291 360 459 550 650 758 874 
1 4 10 20 35 65 117 171 234 304 379 448 556 662 758 882

loop_
_iza_sc_VertexSymbols
4.5_{3}.4.12.5.5_{2}
4.12.4.12_{2}.5.8

#MMJT_TO_anneal_parms 18 7.040350657 22.395698683 0.437330195 0.273719876 0.061948481 0.213916561 0.908228619 0.064805528 0.055885899 0.499993959 0.233579899 0.149504178 0.070444039 0.403740638 0.842795324 0.032317655 0.150977048 0.878986593 0.920938376
# Graph Descriptor
# 98
# 2
# 0 0 
# 6
# 0 7 0
# 0 13 0
# 0 2 1
# 0 7 1
# 1 14 1
# 1 22 1

Viewer

98_2_482049 Dupes Run TOTOPOL

CIF file