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74_3_2105839 Dupes Run TOTOPOL

Structure Data

Name

74_3_2105839

Type Code

ASV

Spacegroup

I m m a

Energy (eV/TO₂)

0.59

FD (T/1000 Å³)

28.952

UC volume (Å³)

1381.630

avg. TD₁₀

788

Lattice Parameters

14.460

14.222

6.718

90.000

Topological Data

CS and VS

CS T1	1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451
VS T1	4.6.4.6.4.6
CS T2	1 4 12 18 26 52 84 100 118 162 210 248 284 332 398 458
VS T2	6.6.6_{2}.6_{2}.12_{8}.12_{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 1.014

data_74_3_2105839_bgbmin.cif
# energy = 0.586220
#FD = 28.95 T-atoms/1000 Angstroms^3

_cell_length_a           14.4601
_cell_length_b           14.2218
_cell_length_c           6.7184
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I m m a'
_symmetry_Int_Tables_number 74

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.09794 0.14411 0.51588
O O_11_1 0.10265 0.25000 0.43152
O O_11_2 0.00000 0.09889 0.45606
O O_12_1 0.09352 0.15668 0.75944
O O_13_1 0.17995 0.07827 0.40665
Si Si2 0.10510 0.14555 0.00001
O O_22_1 0.14399 0.25000 0.06371
O O_22_2 0.00000 0.11494 0.07115
O O_23_1 0.17573 0.06833 -0.09763
Si Si3 0.25000 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.586220

_iza_sc_FrameworkDensity = 28.951541

_iza_sc_avgTD10 = 787.000

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 12 18 26 52 84 100 118 162 210 248 284 332 398 458

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6
4.6.4.6.4.6
6.6.6_{2}.6_{2}.12_{8}.12_{8}

#MMJT_TO_anneal_parms 27 14.460072582 14.221811985 6.718354219 0.097939792 0.144113609 0.515880803 0.105099418 0.145545298 0.000005492 0.249995078 0.102653593 0.431517903 0.098889574 0.456055852 0.093522736 0.156677215 0.759440074 0.179952614 0.078266218 0.406650607 0.143989842 0.063714308 0.114940162 0.071150608 0.175727013 0.068333993 -0.097627561 0.586220313
# Graph Descriptor
# 74
# 3
# 0 0 6 
# 7
# 0 18 0
# 0 21 0
# 0 1 1
# 0 7 2
# 1 18 1
# 1 21 1
# 1 2 2