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205_2_284568 Dupes Run TOTOPOL

Structure Data

Name

205_2_284568

Type Code

ANA

Spacegroup

205

P a -3

Energy (eV/TO₂)

0.78

FD (T/1000 Å³)

24.425

UC volume (Å³)

1965.244

avg. TD₁₀

934

Lattice Parameters

12.526

90.000

Topological Data

CS and VS

CS T1	1 4 10 22 39 60 87 118 154 196 242 292 345 406 471 540
VS T1	4.4.6.6.8_{4}.8_{4}

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_205_2_284568_bgbmin.cif
# energy = 0.783179
#FD = 24.42 T-atoms/1000 Angstroms^3

_cell_length_a           12.5258
_cell_length_b           12.5258
_cell_length_c           12.5258
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P a -3'
_symmetry_Int_Tables_number 205

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.39802 0.38305 0.11718
O O_11_1 0.50000 0.43345 0.15016
O O_12_1 0.42569 0.28116 0.19036
O O_12_2 0.31576 0.48915 0.14035
Si Si2 0.17127 0.31031 0.00000
O O_22_1 0.14907 0.39781 0.09729

_iza_sc_Energy_eV_TO2 = 0.783179

_iza_sc_FrameworkDensity = 24.424615

_iza_sc_avgTD10 = 933.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 39 60 87 118 154 196 242 292 345 406 471 540 
1 4 10 22 39 60 87 118 154 196 242 292 345 406 471 540

loop_
_iza_sc_VertexSymbols
4.4.6.6.8_{4}.8_{4}
4.4.6.6.8_{4}.8_{4}

#MMJT_TO_anneal_parms 19 12.525772073 0.398022471 0.383051675 0.117183615 0.171268605 0.310307298 0.000000288 0.499996958 0.433447627 0.150160751 0.425694911 0.281157647 0.190361203 0.315755486 0.489145516 0.140346441 0.149073073 0.397810203 0.097293948 0.783178684
# Graph Descriptor
# 205
# 2
# 0 0 
# 4
# 0 41 0
# 0 41 1
# 0 49 1
# 1 43 1