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70-2_2_198602 Dupes Run TOTOPOL

Structure Data

Name

70-2_2_198602

Type Code

n/a

Spacegroup

F d d d

Energy (eV/TO₂)

0.03

FD (T/1000 Å³)

15.384

UC volume (Å³)

4160.183

avg. TD₁₀

557

Lattice Parameters

20.968

14.410

13.768

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
5.39	3.55	3.38

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_70-2_2_198602_bgbmin.cif
# energy = 0.026763
#FD = 15.38 T-atoms/1000 Angstroms^3

_cell_length_a           20.9684
_cell_length_b           14.4102
_cell_length_c           13.7682
_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 0.05503 0.12500 0.96442
O O_11_1 0.12500 0.12500 0.91415
O O_12_1 0.05073 0.04778 0.04781
O O_12_2 0.04477 0.22681 1.01332
O O_12_3 0.00017 0.10564 0.88351
Si Si2 0.05509 -0.02819 0.13243
O O_22_1 0.12500 -0.07649 0.12500

_iza_sc_Energy_eV_TO2 = 0.026763

_iza_sc_FrameworkDensity = 15.383917

_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 20.968431699 14.410168090 13.768227787 0.055028920 0.124999535 0.964418534 0.055088527 -0.028186906 0.132433223 0.914146393 0.050727263 0.047783266 0.047811333 0.044765050 0.226807015 1.013316384 0.000170938 0.105644567 0.883513606 -0.076486147 0.026762531
# Graph Descriptor
# 70-2
# 2
# 0 0 
# 5
# 0 5 0
# 0 1 1
# 0 13 1
# 0 15 1
# 1 8 1