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151_2_3615752 Dupes Run TOTOPOL

Structure Data

Name

151_2_3615752

Type Code

n/a

Spacegroup

151

P 31 1 2

Energy (eV/TO₂)

0.69

FD (T/1000 Å³)

24.205

UC volume (Å³)

495.756

avg. TD₁₀

1066

Lattice Parameters

6.562

13.295

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 41 64 95 137 177 227 288 352 427 510 594 677
VS T1	4.4.6_{2}.8.6_{2}.8

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_151_2_3615752_bgbmin.cif
# energy = 0.694482
#FD = 24.21 T-atoms/1000 Angstroms^3

_cell_length_a           6.5618
_cell_length_b           6.5618
_cell_length_c           13.2951
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 31 1 2'
_symmetry_Int_Tables_number 151

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.30943 0.29698 0.27934
O O_11_1 0.51170 0.48830 0.33333
O O_12_1 0.27552 0.43222 1.03107
O O_12_2 0.63031 0.52566 0.48887
O O_12_3 0.30295 0.21388 0.64366
Si Si2 0.53187 0.46812 0.60453
O O_22_1 0.51877 0.25939 1.00000

_iza_sc_Energy_eV_TO2 = 0.694482

_iza_sc_FrameworkDensity = 24.205265

_iza_sc_avgTD10 = 1065.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 41 64 95 137 177 227 288 352 427 510 594 677 
1 4 10 21 41 64 95 137 177 227 288 352 427 510 594 677

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8.6_{2}.8
4.4.6_{2}.8.6_{2}.8

#MMJT_TO_anneal_parms 19 6.561836082 13.295051576 0.309428704 0.296975289 0.279342910 0.531867014 0.468122585 0.604532171 0.488296233 0.275519468 0.432222211 1.031068804 0.630312165 0.525660022 0.488871764 0.302947437 0.213883743 0.643658472 0.259385313 0.694481767
# Graph Descriptor
# 151
# 2
# 0 0 
# 5
# 0 17 0
# 0 12 1
# 0 17 1
# 0 24 1
# 1 22 1