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63_4_24907342 Dupes Run TOTOPOL

Structure Data

Name

63_4_24907342

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

19.150

UC volume (Å³)

3342.037

avg. TD₁₀

856

Lattice Parameters

8.559

27.394

14.254

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 38 59 81 107 140 179 223 269 318 372 430 496
VS T1	4.4.6_{3}.8_{3}.6_{3}.8_{3}
CS T2	1 4 11 22 36 56 81 111 144 178 220 267 317 375 435 497
VS T2	4.6.6.6_{2}.6.6_{2}
CS T3	1 4 9 19 36 56 78 105 138 177 221 268 316 368 428 493
VS T3	4.4.4.8_{2}.6.8
CS T4	1 4 10 20 35 55 79 108 141 178 219 265 317 372 430 492
VS T4	4.6.4.6_{2}.8_{2}.8_{2}

Topological Spheres data

D_i	D_f	D_sf
5.00	3.55	1.49

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_63_4_24907342_bgbmin.cif
# energy = 0.003396
#FD = 19.15 T-atoms/1000 Angstroms^3

_cell_length_a           8.5591
_cell_length_b           27.3942
_cell_length_c           14.2536
_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 0.18163 0.00050 0.14373
O O_11_1 0.23765 -0.01186 0.25000
O O_11_2 0.00000 0.01690 0.14475
O O_12_1 0.28578 0.04484 0.10177
O O_12_2 0.29767 0.45272 0.07768
Si Si2 0.32250 0.06880 0.00001
O O_22_1 0.50000 0.05569 -0.03054
O O_23_1 0.30274 0.12752 0.00561
Si Si3 0.17515 0.17116 0.00191
O O_33_1 0.00000 0.14845 0.00263
O O_34_1 0.19813 0.20582 0.09235
O O_34_2 0.20006 0.20301 -0.09267
Si Si4 0.17677 0.25913 0.13889
O O_44_1 0.21085 0.25527 0.25000
O O_44_2 0.00000 0.27840 0.12172

_iza_sc_Energy_eV_TO2 = 0.003396

_iza_sc_FrameworkDensity = 19.150058

_iza_sc_avgTD10 = 855.250

loop_
_iza_sc_CoordinationSequence
1 4 10 21 38 59 81 107 140 179 223 269 318 372 430 496 
1 4 11 22 36 56 81 111 144 178 220 267 317 375 435 497 
1 4 10 20 35 55 79 108 141 178 219 265 317 372 430 492 
1 4 9 19 36 56 78 105 138 177 221 268 316 368 428 493

loop_
_iza_sc_VertexSymbols
4.4.6_{3}.8_{3}.6_{3}.8_{3}
4.6.6.6_{2}.6.6_{2}
4.6.4.6_{2}.8_{2}.8_{2}
4.4.4.8_{2}.6.8

#MMJT_TO_anneal_parms 42 8.559097219 27.394172441 14.253572940 0.181633680 0.000499327 0.143730052 0.322502078 0.068797469 0.000006075 0.175153839 0.171159654 0.001907716 0.176771740 0.259133277 0.138888946 0.237653218 -0.011855804 0.016896790 0.144754312 0.285784039 0.044839064 0.101771866 0.297673583 0.452722967 0.077682002 0.055686208 -0.030544985 0.302743930 0.127522847 0.005611067 0.148452093 0.002629430 0.198126768 0.205820523 0.092345050 0.200056483 0.203011133 -0.092668493 0.210847680 0.255268341 0.278397440 0.121718940 0.003396336
# Graph Descriptor
# 63
# 4
# 0 0 0 0 
# 11
# 0 18 0
# 0 23 0
# 0 0 1
# 0 9 1
# 1 24 1
# 1 0 2
# 2 23 2
# 2 0 3
# 2 17 3
# 3 18 3
# 3 23 3