Viewer

223_4_83230806 Dupes Run TOTOPOL

Structure Data

Name

223_4_83230806

Type Code

n/a

Spacegroup

223

P m -3 n

Energy (eV/TO₂)

0.05

FD (T/1000 Å³)

24.517

UC volume (Å³)

7831.280

avg. TD₁₀

1012

Lattice Parameters

19.858

90.000

Topological Data

CS and VS

CS T1	1 4 10 20 32 53 86 120 161 220 278 327 395 479 562 652
VS T1	4.6.4.7_{2}.6.10
CS T2	1 4 10 23 42 64 93 128 174 237 299 361 425 491 585 684
VS T2	4.7.4.7.7.8
CS T3	1 4 9 21 40 67 102 136 172 218 275 345 430 517 599 682
VS T3	3.4.7.8.7.8
CS T4	1 4 8 14 27 48 76 117 168 214 260 324 397 469 558 660
VS T4	4.4.4.6.4.10_{2}

Topological Spheres data

D_i	D_f	D_sf
5.91	1.08	1.08

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_223_4_83230806_bgbmin.cif
# energy = 0.051894
#FD = 24.52 T-atoms/1000 Angstroms^3

_cell_length_a           19.8584
_cell_length_b           19.8584
_cell_length_c           19.8584
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m -3 n'
_symmetry_Int_Tables_number 223

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.19599 0.13618 0.07349
O O_11_1 0.13420 0.18969 0.08127
O O_11_2 0.19060 0.09991 0.00000
O O_12_1 0.26879 0.17414 0.07902
Si Si2 0.30446 0.24775 0.07877
O O_22_1 0.37160 0.25000 0.12840
O O_22_2 0.32305 0.26692 0.00000
O O_23_1 0.24659 0.29833 0.10815
Si Si3 0.20414 0.35927 0.07404
O O_33_1 0.25000 0.42660 0.07340
O O_33_2 0.18631 0.33523 0.00000
O O_34_1 0.37741 0.11007 0.13335
Si Si4 0.42435 0.08139 0.07259
O O_44_1 0.39415 0.10388 0.00000
O O_44_2 0.07649 0.42689 0.00000
O O_44_3 0.41938 0.38900 0.00000

_iza_sc_Energy_eV_TO2 = 0.051894

_iza_sc_FrameworkDensity = 24.517157

_iza_sc_avgTD10 = 1010.500

loop_
_iza_sc_CoordinationSequence
1 4 9 21 40 67 102 136 172 218 275 345 430 517 599 682 
1 4 10 23 42 64 93 128 174 237 299 361 425 491 585 684 
1 4 10 20 32 53 86 120 161 220 278 327 395 479 562 652 
1 4 8 14 27 48 76 117 168 214 260 324 397 469 558 660

loop_
_iza_sc_VertexSymbols
3.4.7.8.7.8
4.7.4.7.7.8
4.6.4.7_{2}.6.10
4.4.4.6.4.10_{2}

#MMJT_TO_anneal_parms 39 19.858375022 0.195993565 0.136176368 0.073486549 0.304462696 0.247752468 0.078771259 0.204136132 0.359267136 0.074037757 0.424354406 0.081394297 0.072591247 0.134195039 0.189693795 0.081269389 0.190603892 0.099910248 0.268789470 0.174140405 0.079018287 0.128403767 0.323048241 0.266919022 0.246590736 0.298327349 0.108151774 0.073397142 0.186314442 0.335233975 0.377407891 0.110070448 0.133351108 0.394147721 0.103876090 0.076491877 0.426894138 0.419376982 0.388998080 0.051893758
# Graph Descriptor
# 223
# 4
# 0 0 0 0 
# 12
# 0 9 0
# 0 38 0
# 0 0 1
# 1 33 1
# 1 38 1
# 1 0 2
# 2 25 2
# 2 38 2
# 2 9 3
# 3 38 3
# 3 39 3
# 3 42 3