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91_2_1145817 Dupes Run TOTOPOL

Structure Data

Name

91_2_1145817

Type Code

n/a

Spacegroup

P 41 2 2

Energy (eV/TO₂)

0.30

FD (T/1000 Å³)

28.913

UC volume (Å³)

553.382

avg. TD₁₀

1139

Lattice Parameters

8.705

7.303

90.000

Topological Data

CS and VS

CS T1	1 4 10 24 47 74 105 145 190 239 299 362 428 507 589 673
VS T1	4.8.4.8_{5}.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_91_2_1145817_bgbmin.cif
# energy = 0.297094
#FD = 28.91 T-atoms/1000 Angstroms^3

_cell_length_a           8.7048
_cell_length_b           8.7048
_cell_length_c           7.3031
_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 0.19684 0.09208 0.55505
O O_11_1 0.15554 0.07448 0.04130
O O_11_2 0.19384 0.19384 0.37500
O O_12_1 0.37855 0.12193 0.62475
Si Si2 0.40598 0.30240 0.69901
O O_22_1 0.42801 0.34332 0.20483
O O_22_2 0.30277 0.30277 0.87500

_iza_sc_Energy_eV_TO2 = 0.297094

_iza_sc_FrameworkDensity = 28.913320

_iza_sc_avgTD10 = 1138.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 47 74 105 145 190 239 299 362 428 507 589 673 
1 4 10 24 47 74 105 145 190 239 299 362 428 507 589 673

loop_
_iza_sc_VertexSymbols
4.8.4.8_{5}.8_{6}.8_{8}
4.8.4.8_{5}.8_{6}.8_{8}

#MMJT_TO_anneal_parms 19 8.704798129 7.303055622 0.196842974 0.092077578 0.555045153 0.405979451 0.302399377 0.699014489 0.155535478 0.074479883 0.041301256 0.193841791 0.378551988 0.121930838 0.624751211 0.428005285 0.343316134 0.204826023 0.302770886 0.297093594
# Graph Descriptor
# 91
# 2
# 0 0 
# 5
# 0 9 0
# 0 27 0
# 0 0 1
# 1 11 1
# 1 28 1