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63_4_21980043 Dupes Run TOTOPOL

Structure Data

Name

63_4_21980043

Type Code

OWE

Spacegroup

C m c m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

17.676

UC volume (Å³)

3620.681

avg. TD₁₀

810

Lattice Parameters

14.200

18.298

13.934

90.000

Topological Data

CS and VS

CS T1	1 4 9 18 35 57 76 96 128 172 216 252 290 343 408 471
VS T1	4.4.4.8_{3}.6_{2}.8_{2}
CS T2	1 4 9 19 34 52 75 99 129 172 215 250 288 345 410 468
VS T2	4.6_{2}.4.6_{2}.4.8_{2}
CS T3	1 4 11 22 32 49 77 109 139 163 197 250 310 357 398 456
VS T3	4.8_{2}.6_{2}.8_{2}.6_{2}.8_{2}

Topological Spheres data

D_i	D_f	D_sf
5.71	3.68	1.50

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_63_4_21980043_bgbmin.cif
# energy = 0.008505
#FD = 17.68 T-atoms/1000 Angstroms^3

_cell_length_a           14.2004
_cell_length_b           18.2983
_cell_length_c           13.9341
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m c m'
_symmetry_Int_Tables_number 63

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22888 0.08672 0.02053
O O_11_1 0.27907 0.50000 0.00000
O O_12_1 0.14676 0.11109 0.09464
O O_13_1 0.33094 0.10513 0.06643
O O_14_1 0.28427 0.36983 0.07958
Si Si2 0.10617 0.18818 0.13414
O O_22_1 0.10516 0.18695 0.25000
O O_22_2 0.00000 0.20035 0.09447
O O_24_1 0.17322 0.25418 0.09706
Si Si3 0.38848 0.15695 0.14041
O O_33_1 0.36629 0.13231 0.25000
O O_33_2 0.50000 0.14880 0.11930
O O_34_1 0.35714 0.24132 0.12505
Si Si4 0.26673 0.29456 0.13767
O O_44_1 0.25196 0.31352 0.25000

_iza_sc_Energy_eV_TO2 = 0.008505

_iza_sc_FrameworkDensity = 17.676264

_iza_sc_avgTD10 = 809.250

loop_
_iza_sc_CoordinationSequence
1 4 11 22 32 49 77 109 139 163 197 250 310 357 398 456 
1 4 9 18 35 57 76 96 128 172 216 252 290 343 408 471 
1 4 9 18 35 57 76 96 128 172 216 252 290 343 408 471 
1 4 9 19 34 52 75 99 129 172 215 250 288 345 410 468

loop_
_iza_sc_VertexSymbols
4.8_{2}.6_{2}.8_{2}.6_{2}.8_{2}
4.4.4.8_{3}.6_{2}.8_{2}
4.4.4.8_{3}.6_{2}.8_{2}
4.6_{2}.4.6_{2}.4.8_{2}

#MMJT_TO_anneal_parms 41 14.200401191 18.298255870 13.934108616 0.228875937 0.086719775 0.020534502 0.106172751 0.188182267 0.134142819 0.388477435 0.156951889 0.140413866 0.266728749 0.294564630 0.137670166 0.279073171 0.146758819 0.111093817 0.094642325 0.330944797 0.105131277 0.066434451 0.284272872 0.369825173 0.079579850 0.105161831 0.186950229 0.200352624 0.094470458 0.173216557 0.254182126 0.097059829 0.366293400 0.132310604 0.148798840 0.119299885 0.357139412 0.241324950 0.125052959 0.251958453 0.313522281 0.008505083
# Graph Descriptor
# 63
# 4
# 0 0 0 0 
# 11
# 0 9 0
# 0 0 1
# 0 0 2
# 0 17 3
# 1 18 1
# 1 23 1
# 1 0 3
# 2 18 2
# 2 24 2
# 2 0 3
# 3 18 3