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88-2_2_56721 Dupes Run TOTOPOL

Structure Data

Name

88-2_2_56721

Type Code

n/a

Spacegroup

I 41/a

Energy (eV/TO₂)

0.24

FD (T/1000 Å³)

27.401

UC volume (Å³)

1167.855

avg. TD₁₀

1274

Lattice Parameters

9.224

13.726

90.000

Topological Data

CS and VS

CS T1	1 4 11 27 50 80 118 162 212 271 337 408 485 572 667 767
VS T1	4.6.6.6.8_{5}.8_{6}

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_88-2_2_56721_bgbmin.cif
# energy = 0.240918
#FD = 27.40 T-atoms/1000 Angstroms^3

_cell_length_a           9.2242
_cell_length_b           9.2242
_cell_length_c           13.7256
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41/a'
_symmetry_Int_Tables_number 88
_space_group.IT_coordinate_system_code '2'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.09797 0.07949 0.41282
O O_11_1 0.25000 0.25000 0.75000
O O_12_1 0.24990 0.00004 0.63684
O O_12_2 0.14889 0.24495 0.93278
O O_12_3 0.14894 0.24490 0.43282
Si Si2 0.09793 0.07953 0.91281
O O_22_1 0.25000 0.25000 0.25000

_iza_sc_Energy_eV_TO2 = 0.240918

_iza_sc_FrameworkDensity = 27.400838

_iza_sc_avgTD10 = 1273.000

loop_
_iza_sc_CoordinationSequence
1 4 11 27 50 80 118 162 212 271 337 408 485 572 667 767 
1 4 11 27 50 80 118 162 212 271 337 408 485 572 667 767

loop_
_iza_sc_VertexSymbols
4.6.6.6.8_{5}.8_{6}
4.6.6.6.8_{5}.8_{6}

#MMJT_TO_anneal_parms 17 9.224156854 13.725645600 0.097965418 0.079493470 0.412823010 0.097927689 0.079527438 0.912805884 0.249903976 0.000038717 0.636842743 0.148894356 0.244951970 0.932781252 0.148943372 0.244895794 0.432821677 0.240918256
# Graph Descriptor
# 88-2
# 2
# 0 0 
# 5
# 0 13 0
# 0 4 1
# 0 18 1
# 0 20 1
# 1 14 1