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70-2_2_466112 Dupes Run TOTOPOL

Structure Data

Name

70-2_2_466112

Type Code

n/a

Spacegroup

F d d d

Energy (eV/TO₂)

0.94

FD (T/1000 Å³)

33.333

UC volume (Å³)

1439.984

avg. TD₁₀

1593

Lattice Parameters

21.747

13.675

4.842

90.000

Topological Data

CS and VS

CS T1	1 4 10 23 46 94 150 203 273 352 431 534 634 744 882 1000
VS T1	4.4.6.8_{2}.8_{2}.8_{2}
CS T2	1 4 10 23 50 90 148 216 268 349 444 514 638 770 854 1007
VS T2	4.4.6.12_{30}.8_{4}.8_{4}

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_466112_bgbmin.cif
# energy = 0.939909
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           21.7466
_cell_length_b           13.6746
_cell_length_c           4.8423
_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 0.08457 0.02420 0.35388
O O_11_1 0.12500 0.12500 0.36227
O O_11_2 0.12500 -0.02384 0.62500
O O_12_1 0.06593 -0.04725 0.07566
O O_12_2 -0.01736 -0.07688 0.63975
Si Si2 0.02751 -0.12500 0.87500

_iza_sc_Energy_eV_TO2 = 0.939909

_iza_sc_FrameworkDensity = 33.333297

_iza_sc_avgTD10 = 1592.333

loop_
_iza_sc_CoordinationSequence
1 4 10 23 46 94 150 203 273 352 431 534 634 744 882 1000 
1 4 10 23 50 90 148 216 268 349 444 514 638 770 854 1007

loop_
_iza_sc_VertexSymbols
4.4.6.8_{2}.8_{2}.8_{2}
4.4.6.12_{30}.8_{4}.8_{4}

#MMJT_TO_anneal_parms 15 21.746575812 13.674645850 4.842348007 0.084570761 0.024195078 0.353880109 0.027512740 0.362273711 -0.023838334 0.065927494 -0.047254863 0.075662143 -0.017358667 -0.076875535 0.639745946 0.939908942
# Graph Descriptor
# 70-2
# 2
# 0 5 
# 4
# 0 5 0
# 0 9 0
# 0 2 1
# 0 15 1