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91_2_8851107 Dupes Run TOTOPOL

Structure Data

Name

91_2_8851107

Type Code

n/a

Spacegroup

P 41 2 2

Energy (eV/TO₂)

0.22

FD (T/1000 Å³)

22.486

UC volume (Å³)

711.546

avg. TD₁₀

1086

Lattice Parameters

9.021

8.743

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
3.18	2.84	1.80

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_91_2_8851107_bgbmin.cif
# energy = 0.219788
#FD = 22.49 T-atoms/1000 Angstroms^3

_cell_length_a           9.0215
_cell_length_b           9.0215
_cell_length_c           8.7427
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 41 2 2'
_symmetry_Int_Tables_number 91

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.39752 0.15194 0.89348
O O_11_1 0.50000 0.25228 1.00000
O O_11_2 0.24407 0.24407 0.87500
O O_12_1 0.50000 0.14386 0.26415
O O_12_2 0.35628 0.00599 0.51703
Si Si2 0.34478 0.10244 0.35602
O O_22_1 0.24324 0.00000 0.25000
O O_22_2 0.25637 0.25637 0.37500

_iza_sc_Energy_eV_TO2 = 0.219788

_iza_sc_FrameworkDensity = 22.486204

_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 18 9.021517603 8.742681182 0.397524279 0.151939836 0.893475021 0.344783922 0.102443198 0.356017490 0.252280987 0.244071531 0.499999603 0.143857348 0.264150905 0.356276153 0.005986852 0.517029626 0.243237153 0.256369435 0.219787724
# Graph Descriptor
# 91
# 2
# 0 0 
# 6
# 0 22 0
# 0 28 0
# 0 21 1
# 0 24 1
# 1 23 1
# 1 27 1