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95_2_1303445 Dupes Run TOTOPOL

Structure Data

Name

95_2_1303445

Type Code

n/a

Spacegroup

P 43 2 2

Energy (eV/TO₂)

0.34

FD (T/1000 Å³)

23.438

UC volume (Å³)

682.658

avg. TD₁₀

1086

Lattice Parameters

8.857

8.703

90.000

Topological Data

CS and VS

CS T1	1 4 10 24 45 69 99 139 181 229 284 340 405 479 553 638
VS T1	4.8_{5}.4.8_{7}.8_{6}.8_{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 1.009

data_95_2_1303445_bgbmin.cif
# energy = 0.335078
#FD = 23.44 T-atoms/1000 Angstroms^3

_cell_length_a           8.8567
_cell_length_b           8.8567
_cell_length_c           8.7028
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 43 2 2'
_symmetry_Int_Tables_number 95

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12993 0.12883 0.91378
O O_11_1 0.14908 0.04165 0.50204
O O_11_2 0.21587 0.00000 0.25000
O O_12_1 0.27223 0.24328 0.92558
Si Si2 0.40857 0.33244 0.38051
O O_22_1 0.48622 0.35801 0.77444
O O_22_2 0.50000 0.22283 0.50000

_iza_sc_Energy_eV_TO2 = 0.335078

_iza_sc_FrameworkDensity = 23.437823

_iza_sc_avgTD10 = 1085.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 45 69 99 139 181 229 284 340 405 479 553 638 
1 4 10 24 45 69 99 139 181 229 284 340 405 479 553 638

loop_
_iza_sc_VertexSymbols
4.8_{5}.4.8_{7}.8_{6}.8_{8}
4.8_{5}.4.8_{7}.8_{6}.8_{8}

#MMJT_TO_anneal_parms 19 8.856685828 8.702824754 0.129927787 0.128827356 0.913783504 0.408568221 0.332439799 0.380512237 0.149078730 0.041650099 0.502042595 0.215865821 0.272226745 0.243282138 0.925584362 0.486224529 0.358007258 0.774439542 0.222825373 0.335078168
# Graph Descriptor
# 95
# 2
# 0 0 
# 5
# 0 10 0
# 0 19 0
# 0 28 1
# 1 12 1
# 1 21 1