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68-2_2_317444 Dupes Run TOTOPOL

Structure Data

Name

68-2_2_317444

Type Code

n/a

Spacegroup

C c c e

Energy (eV/TO₂)

0.67

FD (T/1000 Å³)

33.333

UC volume (Å³)

720.000

avg. TD₁₀

1692

Lattice Parameters

7.851

5.667

16.183

90.000

Topological Data

CS and VS

CS T1	1 4 11 27 57 106 151 208 292 377 436 539 675 792 868 1019
VS T1	4.8_{4}.5.8_{4}.5.8_{5}
CS T2	1 4 12 32 66 108 166 228 280 362 474 568 642 770 938 1064
VS T2	5.8_{3}.8_{2}.8_{2}.8_{3}.8_{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_68-2_2_317444_bgbmin.cif
# energy = 0.674588
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           7.8510
_cell_length_b           5.6668
_cell_length_c           16.1834
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C c c e'
_symmetry_Int_Tables_number 68
_space_group.IT_coordinate_system_code '2abc'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.07172 0.03340 0.31272
O O_11_1 0.25000 0.00000 0.35870
O O_11_2 0.00000 -0.17060 0.25000
O O_11_3 0.14723 0.25000 0.25000
O O_12_1 0.07763 0.03443 0.11256
Si Si2 0.25000 0.00000 0.05625
O O_22_1 0.25000 0.25000 0.50000

_iza_sc_Energy_eV_TO2 = 0.674588

_iza_sc_FrameworkDensity = 33.333306

_iza_sc_avgTD10 = 1691.000

loop_
_iza_sc_CoordinationSequence
1 4 11 27 57 106 151 208 292 377 436 539 675 792 868 1019 
1 4 12 32 66 108 166 228 280 362 474 568 642 770 938 1064

loop_
_iza_sc_VertexSymbols
4.8_{4}.5.8_{4}.5.8_{5}
5.8_{3}.8_{2}.8_{2}.8_{3}.8_{3}

#MMJT_TO_anneal_parms 13 7.850956373 5.666821767 16.183435894 0.071717799 0.033404311 0.312718171 0.056251385 0.358696022 -0.170597265 0.147231467 0.077630067 0.034432881 0.112561102 0.674588379
# Graph Descriptor
# 68-2
# 2
# 0 1 
# 5
# 0 1 0
# 0 4 0
# 0 8 0
# 0 4 1
# 1 13 1