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149_2_391034 Dupes Run TOTOPOL

Structure Data

Name

149_2_391034

Type Code

n/a

Spacegroup

149

P 3 1 2

Energy (eV/TO₂)

0.21

FD (T/1000 Å³)

32.995

UC volume (Å³)

363.686

avg. TD₁₀

1484

Lattice Parameters

7.591

7.288

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 12 28 56 94 138 186 248 320 396 476 572 678 786 898
VS T1	6.6_{2}.6.10_{7}.6_{2}.6_{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_149_2_391034_bgbmin.cif
# energy = 0.209752
#FD = 33.00 T-atoms/1000 Angstroms^3

_cell_length_a           7.5907
_cell_length_b           7.5907
_cell_length_c           7.2884
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 3 1 2'
_symmetry_Int_Tables_number 149

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.29399 0.32252 0.13040
O O_11_1 0.22217 0.44434 0.00000
O O_11_2 0.26273 0.13137 0.00000
O O_12_1 0.12923 0.26297 0.29932
O O_12_2 0.53427 0.06854 0.20067
Si Si2 0.37264 0.00985 0.37106
O O_22_1 0.44180 0.55820 0.50000
O O_22_2 0.40533 0.20266 0.50000

_iza_sc_Energy_eV_TO2 = 0.209752

_iza_sc_FrameworkDensity = 32.995267

_iza_sc_avgTD10 = 1483.000

loop_
_iza_sc_CoordinationSequence
1 4 12 28 56 94 138 186 248 320 396 476 572 678 786 898 
1 4 12 28 56 94 138 186 248 320 396 476 572 678 786 898

loop_
_iza_sc_VertexSymbols
6.6_{2}.6.10_{7}.6_{2}.6_{2}
6.6_{2}.6.10_{7}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 18 7.590741581 7.288372405 0.293992078 0.322515744 0.130401754 0.372639037 0.009847486 0.371060548 0.444340291 0.131367353 0.129234427 0.262969448 0.299317857 0.534269398 0.068540562 0.200667705 0.558197731 0.202664465 0.209751750
# Graph Descriptor
# 149
# 2
# 0 0 
# 6
# 0 15 0
# 0 19 0
# 0 1 1
# 0 6 1
# 1 18 1
# 1 20 1