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133_2_202200 Dupes Run TOTOPOL

Structure Data

Name

133_2_202200

Type Code

n/a

Spacegroup

133

P 42/n b c:1

Energy (eV/TO₂)

0.37

FD (T/1000 Å³)

21.229

UC volume (Å³)

1507.418

avg. TD₁₀

916

Lattice Parameters

10.164

14.593

90.000

Topological Data

CS and VS

CS T1	1 4 11 22 39 60 86 116 151 190 235 284 338 396 459 526
VS T1	4.6_{2}.6.6_{3}.6.6_{3}

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 1.011

data_133_2_202200_bgbmin.cif
# energy = 0.369046
#FD = 21.23 T-atoms/1000 Angstroms^3

_cell_length_a           10.1636
_cell_length_b           10.1636
_cell_length_c           14.5928
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P 42/n b c:1'
_symmetry_Int_Tables_number 133

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14389 0.14601 0.21283
O O_11_1 0.50000 0.31238 0.25000
O O_11_2 0.31873 0.50000 0.25000
O O_11_3 0.25000 0.25000 0.25000
O O_12_1 0.14614 0.15491 0.10239
Si Si2 0.39455 0.32065 0.00000
O O_22_1 0.32223 0.17777 0.00000
O O_22_2 0.32492 0.45262 0.03597

_iza_sc_Energy_eV_TO2 = 0.369046

_iza_sc_FrameworkDensity = 21.228500

_iza_sc_avgTD10 = 915.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 39 60 86 116 151 190 235 284 338 396 459 526 
1 4 11 22 39 60 86 116 151 190 235 284 338 396 459 526

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{3}.6.6_{3}
4.6_{2}.6.6_{3}.6.6_{3}

#MMJT_TO_anneal_parms 17 10.163564487 14.592798420 0.143886470 0.146006601 0.212829659 0.394549971 0.320646787 0.000000028 0.312376217 0.318729793 0.146138534 0.154912380 0.102385968 0.177765120 0.324923077 0.452616017 0.035968652 0.369045558
# Graph Descriptor
# 133
# 2
# 0 0 
# 6
# 0 5 0
# 0 7 0
# 0 14 0
# 0 13 1
# 1 13 1
# 1 20 1