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93_2_1236768 Dupes Run TOTOPOL

Structure Data

Name

93_2_1236768

Type Code

n/a

Spacegroup

P 42 2 2

Energy (eV/TO₂)

0.62

FD (T/1000 Å³)

16.990

UC volume (Å³)

941.712

avg. TD₁₀

724

Lattice Parameters

10.413

8.686

90.000

Topological Data

CS and VS

CS T1	1 4 11 19 27 45 70 101 127 152 183 234 284 338 373 421
VS T1	4.8.6.6_{3}.6.6_{3}
CS T2	1 4 6 15 30 44 52 96 120 152 185 224 253 347 358 444
VS T2	3.6_{2}.3.8.3.16_{2}

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_93_2_1236768_bgbmin.cif
# energy = 0.622594
#FD = 16.99 T-atoms/1000 Angstroms^3

_cell_length_a           10.4126
_cell_length_b           10.4126
_cell_length_c           8.6856
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42 2 2'
_symmetry_Int_Tables_number 93

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.40538 0.08445 0.10759
O O_11_1 0.50000 1.00000 0.20105
O O_11_2 0.50000 0.18387 0.00000
O O_11_3 0.31849 1.00000 0.00000
O O_12_1 0.10272 0.30707 0.24999
Si Si2 0.00000 0.19338 0.18568
O O_22_1 0.00000 0.19015 0.00000
O O_22_2 0.08285 0.08285 0.25000
O O_22_3 0.14933 0.85067 0.25000

_iza_sc_Energy_eV_TO2 = 0.622594

_iza_sc_FrameworkDensity = 16.990496

_iza_sc_avgTD10 = 722.500

loop_
_iza_sc_CoordinationSequence
1 4 6 15 30 44 52 96 120 152 185 224 253 347 358 444 
1 4 11 19 27 45 70 101 127 152 183 234 284 338 373 421

loop_
_iza_sc_VertexSymbols
3.6_{2}.3.8.3.16_{2}
4.8.6.6_{3}.6.6_{3}

#MMJT_TO_anneal_parms 17 10.412554190 8.685591102 0.405380044 0.084446379 0.107593348 0.000000814 0.193384523 0.185676201 0.201046220 0.183872400 0.318492616 0.102721996 0.307067191 0.249994049 0.190151571 0.082847070 0.850666254 0.622593845
# Graph Descriptor
# 93
# 2
# 0 0 
# 7
# 0 6 0
# 0 12 0
# 0 15 0
# 0 18 1
# 1 9 1
# 1 18 1
# 1 22 1