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164_4_63610768 Dupes Run TOTOPOL

Structure Data

Name

164_4_63610768

Type Code

AVL

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.39

FD (T/1000 Å³)

21.140

UC volume (Å³)

1986.759

avg. TD₁₀

711

Lattice Parameters

14.048

11.625

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 32 46 66 94 124 150 178 216 262 310 358 410
VS T1	4.4.6.6.8.8
CS T2	1 4 9 17 29 45 65 89 118 152 188 223 259 304 360 417
VS T2	4.4.4.8.6.8
CS T3	1 4 9 17 30 48 68 88 112 145 185 225 263 306 358 413
VS T3	4.4.4.6.6.8
CS T4	1 4 9 17 29 46 67 89 113 143 182 226 268 310 356 407
VS T4	4.4.4.8.6.8

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 1.014

data_164_4_63610768_bgbmin.cif
# energy = 0.387207
#FD = 21.14 T-atoms/1000 Angstroms^3

_cell_length_a           14.0480
_cell_length_b           14.0480
_cell_length_c           11.6248
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3 m 1'
_symmetry_Int_Tables_number 164

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22347 0.00002 0.63599
O O_11_1 0.24822 0.00000 0.50000
O O_11_2 0.19508 0.09754 0.33839
O O_11_3 0.23839 0.11920 0.67175
O O_12_1 0.30903 -0.02485 0.70732
Si Si2 0.45900 0.12612 0.27033
O O_22_1 0.54847 0.09693 0.32417
O O_22_2 0.47277 0.23639 0.33135
O O_23_1 0.48647 0.15240 1.13423
Si Si3 0.45755 0.12929 1.00000
O O_33_1 0.54431 0.08861 0.95163
O O_33_2 0.47549 0.23775 0.93427
O O_34_1 0.33044 0.05713 1.05744
Si Si4 0.21139 0.00000 1.00000
O O_44_1 0.19827 0.09913 -0.06469

_iza_sc_Energy_eV_TO2 = 0.387207

_iza_sc_FrameworkDensity = 21.139864

_iza_sc_avgTD10 = 710.429

loop_
_iza_sc_CoordinationSequence
1 4 9 17 29 45 65 89 118 152 188 223 259 304 360 417 
1 4 9 17 29 46 67 89 113 143 182 226 268 310 356 407 
1 4 9 17 30 48 68 88 112 145 185 225 263 306 358 413 
1 4 10 20 32 46 66 94 124 150 178 216 262 310 358 410

loop_
_iza_sc_VertexSymbols
4.4.4.8.6.8
4.4.4.8.6.8
4.4.4.6.6.8
4.4.6.6.8.8

#MMJT_TO_anneal_parms 36 14.048004370 11.624846002 0.223474293 0.000016461 0.635994323 0.458995908 0.126124228 0.270328906 0.457546053 0.129285611 0.999996008 0.211393167 0.248215209 0.097540299 0.338391149 0.119195907 0.671746779 0.309030245 -0.024846934 0.707318626 0.096931475 0.324170982 0.236386821 0.331352330 0.486470198 0.152397937 1.134230723 0.088611759 0.951625904 0.237745916 0.934272491 0.330439993 0.057133653 1.057441729 0.099133817 -0.064686881 0.387207316
# Graph Descriptor
# 164
# 4
# 0 0 0 5 
# 11
# 0 19 0
# 0 36 0
# 0 48 0
# 0 19 1
# 1 45 1
# 1 48 1
# 1 2 2
# 2 45 2
# 2 48 2
# 2 0 3
# 3 32 3