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70-2_2_371112 Dupes Run TOTOPOL

Structure Data

Name

70-2_2_371112

Type Code

n/a

Spacegroup

F d d d

Energy (eV/TO₂)

0.67

FD (T/1000 Å³)

33.333

UC volume (Å³)

1919.994

avg. TD₁₀

1602

Lattice Parameters

18.616

7.074

14.579

90.000

Topological Data

CS and VS

CS T1	1 4 11 27 60 98 143 205 268 347 433 544 635 761 886 1027
VS T1	4.6.6.6.8.8_{2}
CS T2	1 4 11 27 57 98 147 204 266 352 439 527 656 756 875 1043
VS T2	4.6.6.6.8.8

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 1.011

data_70-2_2_371112_bgbmin.cif
# energy = 0.665804
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           18.6157
_cell_length_b           7.0745
_cell_length_c           14.5789
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F d d d'
_symmetry_Int_Tables_number 70
_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 0.10953 -0.12477 0.73205
O O_11_1 0.12500 -0.16916 0.62500
O O_12_1 0.07585 0.00105 0.45285
O O_12_2 0.10197 0.08225 0.96761
O O_12_3 0.02805 -0.04394 0.69845
Si Si2 0.04139 0.11046 0.88889
O O_22_1 0.02485 -0.12500 0.87500

_iza_sc_Energy_eV_TO2 = 0.665804

_iza_sc_FrameworkDensity = 33.333332

_iza_sc_avgTD10 = 1601.500

loop_
_iza_sc_CoordinationSequence
1 4 11 27 60 98 143 205 268 347 433 544 635 761 886 1027 
1 4 11 27 57 98 147 204 266 352 439 527 656 756 875 1043

loop_
_iza_sc_VertexSymbols
4.6.6.6.8.8_{2}
4.6.6.6.8.8

#MMJT_TO_anneal_parms 20 18.615672784 7.074544859 14.578874533 0.109525374 -0.124768570 0.732053106 0.041392471 0.110461508 0.888890657 -0.169164993 0.075853411 0.001050833 0.452851082 0.101970481 0.082246526 0.967607656 0.028045849 -0.043939437 0.698446795 0.024846300 0.665803564
# Graph Descriptor
# 70-2
# 2
# 0 0 
# 5
# 0 9 0
# 0 5 1
# 0 11 1
# 0 20 1
# 1 11 1