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61_3_13957248 Dupes Run TOTOPOL

Structure Data

Name

61_3_13957248

Type Code

BIK

Spacegroup

P b c a

Energy (eV/TO₂)

0.22

FD (T/1000 Å³)

22.287

UC volume (Å³)

1076.863

avg. TD₁₀

1053

Lattice Parameters

14.461

15.543

4.791

90.000

Topological Data

CS and VS

CS T1	1 4 12 26 42 66 102 140 164 216 288 334 372 458 556 620
VS T1	5_{2}.6_{2}.6.6.6.6
CS T2	1 4 12 23 43 71 97 128 179 226 264 323 404 467 518 602
VS T2	5.5.5.5.6.8_{2}

Topological Spheres data

D_i	D_f	D_sf
3.60	3.14	1.00

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_61_3_13957248_bgbmin.cif
# energy = 0.217300
#FD = 22.29 T-atoms/1000 Angstroms^3

_cell_length_a           14.4609
_cell_length_b           15.5425
_cell_length_c           4.7912
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P b c a'
_symmetry_Int_Tables_number 61

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.23252 0.05454 0.50000
O O_11_1 0.28328 -0.02240 0.67834
O O_12_1 0.29442 0.14238 0.53478
O O_13_1 0.13867 0.07542 0.68046
Si Si2 0.39047 0.19546 0.49996
O O_22_1 0.39608 0.28704 0.66550
O O_23_1 0.47382 0.14487 0.66156
Si Si3 0.03032 0.44091 0.25165
O O_33_1 0.50000 0.00000 0.00000
O O_33_2 0.50000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.217300

_iza_sc_FrameworkDensity = 22.286875

_iza_sc_avgTD10 = 1052.333

loop_
_iza_sc_CoordinationSequence
1 4 12 23 43 71 97 128 179 226 264 323 404 467 518 602 
1 4 12 26 42 66 102 140 164 216 288 334 372 458 556 620 
1 4 12 23 43 71 97 128 179 226 264 323 404 467 518 602

loop_
_iza_sc_VertexSymbols
5.5.5.5.6.8_{2}
5_{2}.6_{2}.6.6.6.6
5.5.5.5.6.8_{2}

#MMJT_TO_anneal_parms 27 14.460872647 15.542485895 4.791230713 0.232519749 0.054539241 0.499998093 0.390472904 0.195455438 0.499962876 0.030317024 0.440908986 0.251654792 0.283283532 -0.022402021 0.678344245 0.294421904 0.142378420 0.534782983 0.138665559 0.075423704 0.680463490 0.396078484 0.287044743 0.665504432 0.473823283 0.144873105 0.661561170 0.217300450
# Graph Descriptor
# 61
# 3
# 0 0 0 
# 7
# 0 1 0
# 0 0 1
# 0 23 2
# 1 23 1
# 1 10 2
# 2 15 2
# 2 16 2