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70-2_2_372753 Dupes Run TOTOPOL

Structure Data

Name

70-2_2_372753

Type Code

n/a

Spacegroup

F d d d

Energy (eV/TO₂)

0.08

FD (T/1000 Å³)

15.242

UC volume (Å³)

4199.067

avg. TD₁₀

557

Lattice Parameters

16.148

15.121

17.197

90.000

Topological Data

CS and VS

CS T1	1 4 8 13 21 34 52 71 90 115 147 178 207 243 287 331
VS T1	4.4.4.12.4.12_{2}

Topological Spheres data

D_i	D_f	D_sf
5.31	4.18	4.18

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_70-2_2_372753_bgbmin.cif
# energy = 0.075128
#FD = 15.24 T-atoms/1000 Angstroms^3

_cell_length_a           16.1481
_cell_length_b           15.1212
_cell_length_c           17.1967
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F d d d'
_symmetry_Int_Tables_number 70
_space_group.IT_coordinate_system_code '2abc'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12499 -0.01315 0.53095
O O_11_1 0.12500 -0.01342 0.62500
O O_12_1 0.03170 0.01739 0.74511
O O_12_2 0.06270 0.18913 0.75312
O O_12_3 0.09397 -0.14031 0.25121
Si Si2 0.00001 0.11631 0.71859
O O_22_1 0.00213 0.12500 0.62500

_iza_sc_Energy_eV_TO2 = 0.075128

_iza_sc_FrameworkDensity = 15.241510

_iza_sc_avgTD10 = 556.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 21 34 52 71 90 115 147 178 207 243 287 331 
1 4 8 13 21 34 52 71 90 115 147 178 207 243 287 331

loop_
_iza_sc_VertexSymbols
4.4.4.12.4.12_{2}
4.4.4.12.4.12_{2}

#MMJT_TO_anneal_parms 20 16.148130149 15.121184733 17.196652554 0.124990660 -0.013152696 0.530951095 0.000011344 0.116306333 0.718588961 -0.013415197 0.031699706 0.017385887 0.745113062 0.062699502 0.189134437 0.753120104 0.093965536 -0.140311489 0.251206513 0.002131992 0.075127970
# Graph Descriptor
# 70-2
# 2
# 0 0 
# 5
# 0 9 0
# 0 9 1
# 0 13 1
# 0 20 1
# 1 13 1