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131_5_12323671 Dupes Run TOTOPOL

Structure Data

Name

131_5_12323671

Type Code

n/a

Spacegroup

131

P 42/m m c

Energy (eV/TO₂)

0.21

FD (T/1000 Å³)

23.643

UC volume (Å³)

3045.355

avg. TD₁₀

1000

Lattice Parameters

11.380

23.514

90.000

Topological Data

CS and VS

CS T1	1 4 10 22 39 62 94 132 173 218 275 344 411 474 551 647
VS T1	4_{2}.8_{2}.8_{2}.8_{3}.8_{3}.8_{3}
CS T2	1 4 7 10 22 48 80 112 145 186 238 296 365 446 525 598
VS T2	4.4.4.4_{2}.12_{4}.12_{4}
CS T3	1 4 9 20 39 63 91 125 167 214 268 335 410 483 551 622
VS T3	4.4.4.8.4.8_{2}
CS T4	1 4 8 15 31 56 85 120 166 220 277 338 403 467 534 619
VS T4	4.4.4.8.4.8_{2}
CS T5	1 4 10 22 39 60 90 129 176 233 291 340 395 475 567 653
VS T5	4.8_{2}.4.8_{5}.8.8

Topological Spheres data

D_i	D_f	D_sf
5.41	0.95	0.89

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_131_5_12323671_bgbmin.cif
# energy = 0.209203
#FD = 23.64 T-atoms/1000 Angstroms^3

_cell_length_a           11.3804
_cell_length_b           11.3804
_cell_length_c           23.5138
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42/m m c'
_symmetry_Int_Tables_number 131

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12940 0.12269 0.06767
O O_11_1 0.11628 0.11829 0.00000
O O_11_2 0.19880 0.00000 0.08746
O O_11_3 0.00000 0.12003 0.09552
O O_12_1 0.18508 0.25488 0.08236
Si Si2 0.27924 0.36081 0.06629
O O_22_1 0.32010 0.34691 0.00000
O O_22_2 0.23655 0.50000 0.07795
O O_23_1 0.38493 0.32472 0.10867
Si Si3 0.37465 0.31418 0.17791
O O_33_1 0.50000 0.36704 0.20320
O O_34_1 0.25193 0.38959 0.19414
O O_34_2 0.17745 0.35946 0.29882
Si Si4 0.13634 0.35034 0.23149
O O_44_1 0.00000 0.39416 0.21880
O O_45_1 0.12279 0.22493 0.20905
Si Si5 0.11547 0.11547 0.25000
O O_55_1 0.12176 0.00000 0.21222

_iza_sc_Energy_eV_TO2 = 0.209203

_iza_sc_FrameworkDensity = 23.642637

_iza_sc_avgTD10 = 999.000

loop_
_iza_sc_CoordinationSequence
1 4 8 15 31 56 85 120 166 220 277 338 403 467 534 619 
1 4 10 22 39 60 90 129 176 233 291 340 395 475 567 653 
1 4 10 22 39 62 94 132 173 218 275 344 411 474 551 647 
1 4 9 20 39 63 91 125 167 214 268 335 410 483 551 622 
1 4 7 10 22 48 80 112 145 186 238 296 365 446 525 598

loop_
_iza_sc_VertexSymbols
4.4.4.8.4.8_{2}
4.8_{2}.4.8_{5}.8.8
4_{2}.8_{2}.8_{2}.8_{3}.8_{3}.8_{3}
4.4.4.8.4.8_{2}
4.4.4.4_{2}.12_{4}.12_{4}

#MMJT_TO_anneal_parms 46 11.380389886 23.513771627 0.129396834 0.122689773 0.067672260 0.279240527 0.360812285 0.066292941 0.374652817 0.314183703 0.177914621 0.136340808 0.350336731 0.231494190 0.115472103 0.116280674 0.118290345 0.198803037 0.087457956 0.120026800 0.095518766 0.185081039 0.254880598 0.082359727 0.320103723 0.346906618 0.236550135 0.077950839 0.384930355 0.324716512 0.108665692 0.367035777 0.203197475 0.251932322 0.389593133 0.194138487 0.177448180 0.359458699 0.298816258 0.394158829 0.218797658 0.122789933 0.224932142 0.209045222 0.121756641 0.212216662 0.209202983
# Graph Descriptor
# 131
# 5
# 0 0 0 0 9 
# 13
# 0 18 0
# 0 23 0
# 0 25 0
# 0 0 1
# 1 18 1
# 1 24 1
# 1 0 2
# 2 26 2
# 2 0 3
# 2 9 3
# 3 25 3
# 3 0 4
# 4 19 4