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139_5_6661065 Dupes Run TOTOPOL

Structure Data

Name

139_5_6661065

Type Code

n/a

Spacegroup

139

I 4/m m m

Energy (eV/TO₂)

0.39

FD (T/1000 Å³)

20.763

UC volume (Å³)

6164.713

avg. TD₁₀

918

Lattice Parameters

18.352

18.305

90.000

Topological Data

CS and VS

CS T1	1 4 9 20 44 79 113 141 177 237 311 378 438 505 590 692
VS T1	4.8.4.8.4.10_{8}
CS T2	1 4 8 15 26 43 67 97 139 190 243 297 355 435 535 627
VS T2	3.4.4.8_{3}.8.8
CS T3	1 4 10 21 39 60 90 139 176 208 265 358 447 519 567 640
VS T3	4.8.4.8.10.10_{12}
CS T4	1 4 8 15 29 47 68 100 147 203 256 303 357 438 543 641
VS T4	3.4.4.10_{5}.8.8
CS T5	1 4 9 18 31 45 67 107 153 197 250 316 395 477 545 619
VS T5	3.4.8.8.8_{3}.10_{5}

Topological Spheres data

D_i	D_f	D_sf
9.35	1.12	1.12

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_139_5_6661065_bgbmin.cif
# energy = 0.388539
#FD = 20.76 T-atoms/1000 Angstroms^3

_cell_length_a           18.3515
_cell_length_b           18.3515
_cell_length_c           18.3050
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 4/m m m'
_symmetry_Int_Tables_number 139

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14076 0.31538 0.17681
O O_11_1 0.14256 0.35744 0.25000
O O_12_1 0.21539 0.34409 0.13066
O O_13_1 0.07018 0.34908 0.14849
O O_14_1 0.27146 0.37069 0.30259
Si Si2 0.21745 0.42115 0.08043
O O_22_1 0.25327 0.40796 0.00000
O O_22_2 0.24478 0.50000 0.11711
O O_23_1 0.13608 0.43086 0.06773
Si Si3 0.07052 0.42887 0.11705
O O_33_1 0.07340 0.50000 0.17220
O O_33_2 0.00000 0.43148 0.06822
Si Si4 0.31423 0.31423 0.24942
O O_44_1 0.25000 0.25000 0.25000
O O_45_1 0.35678 0.35678 0.16301
Si Si5 0.41115 0.41115 0.09233
O O_55_1 0.39769 0.50000 0.10629
O O_55_2 0.39624 0.39624 0.00000

_iza_sc_Energy_eV_TO2 = 0.388539

_iza_sc_FrameworkDensity = 20.763383

_iza_sc_avgTD10 = 916.875

loop_
_iza_sc_CoordinationSequence
1 4 9 18 31 45 67 107 153 197 250 316 395 477 545 619 
1 4 8 15 29 47 68 100 147 203 256 303 357 438 543 641 
1 4 8 15 26 43 67 97 139 190 243 297 355 435 535 627 
1 4 10 21 39 60 90 139 176 208 265 358 447 519 567 640 
1 4 9 20 44 79 113 141 177 237 311 378 438 505 590 692

loop_
_iza_sc_VertexSymbols
3.4.8.8.8_{3}.10_{5}
3.4.4.10_{5}.8.8
3.4.4.8_{3}.8.8
4.8.4.8.10.10_{12}
4.8.4.8.4.10_{8}

#MMJT_TO_anneal_parms 41 18.351499088 18.304959441 0.140757379 0.315377452 0.176812553 0.217454552 0.421145920 0.080426995 0.070519985 0.428872748 0.117049644 0.314233224 0.249421339 0.411152119 0.092329601 0.357438310 0.215385148 0.344087267 0.130659269 0.070176830 0.349083992 0.148487722 0.271460883 0.370689532 0.302590877 0.253269846 0.407964874 0.244783283 0.117106280 0.136084050 0.430857201 0.067733823 0.073398490 0.172195309 0.431481928 0.068225000 0.356784901 0.163011460 0.397686434 0.106290242 0.396243936 0.388538783
# Graph Descriptor
# 139
# 5
# 0 0 0 16 16 
# 13
# 0 22 0
# 0 0 1
# 0 0 2
# 0 22 3
# 1 27 1
# 1 39 1
# 1 0 2
# 2 39 2
# 2 40 2
# 3 22 3
# 3 0 4
# 4 5 4
# 4 16 4