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55_4_1490262 Dupes Run TOTOPOL

Structure Data

Name

55_4_1490262

Type Code

n/a

Spacegroup

P b a m

Energy (eV/TO₂)

0.20

FD (T/1000 Å³)

23.522

UC volume (Å³)

1360.442

avg. TD₁₀

709

Lattice Parameters

14.913

5.335

17.100

90.000

Topological Data

CS and VS

CS T1	1 4 10 19 31 48 69 93 120 150 186 226 268 313 361 416
VS T1	4.6.4.6.6.12_{2}
CS T2	1 4 8 14 25 42 63 84 110 148 186 214 250 310 371 408
VS T2	4.4.4.4.12_{2}.0

Topological Spheres data

D_i	D_f	D_sf
3.16	2.67	0.70

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_55_4_1490262_bgbmin.cif
# energy = 0.197460
#FD = 23.52 T-atoms/1000 Angstroms^3

_cell_length_a           14.9131
_cell_length_b           5.3349
_cell_length_c           17.0996
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P b a m'
_symmetry_Int_Tables_number 55

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.05841 0.24994 0.07655
O O_11_1 0.50000 0.50000 0.07286
O O_11_2 0.50000 0.00000 0.07287
O O_11_3 0.12784 0.24962 0.00000
O O_12_1 0.08982 0.24906 0.16705
Si Si2 0.00000 0.24985 0.23111
O O_22_1 0.50000 0.50000 0.28488
O O_22_2 0.50000 0.00000 0.28473
O O_23_1 -0.10086 0.25125 0.19210
Si Si3 0.31147 0.24259 0.25077
O O_33_1 0.24811 0.48887 0.23715
O O_34_1 0.35361 0.24539 0.34004
Si Si4 0.30423 0.30248 0.42105
O O_44_1 0.36388 0.24839 0.50000
O O_44_2 0.22193 0.10210 0.42020

_iza_sc_Energy_eV_TO2 = 0.197460

_iza_sc_FrameworkDensity = 23.521737

_iza_sc_avgTD10 = 708.000

loop_
_iza_sc_CoordinationSequence
1 4 8 14 25 42 63 84 110 148 186 214 250 310 371 408 
1 4 10 19 31 48 69 93 120 150 186 226 268 313 361 416 
1 4 10 19 31 48 69 93 120 150 186 226 268 313 361 416 
1 4 8 14 25 42 63 84 110 148 186 214 250 310 371 408

loop_
_iza_sc_VertexSymbols
4.4.4.4.12_{2}.0
4.6.4.6.6.12_{2}
4.6.4.6.6.12_{2}
4.4.4.4.12_{2}.0

#MMJT_TO_anneal_parms 38 14.913118880 5.334886548 17.099638236 0.058406272 0.249935187 0.076551925 0.000000874 0.249850756 0.231113521 0.311465458 0.242594702 0.250771024 0.304225208 0.302477807 0.421054039 0.072856419 0.072870311 0.127840445 0.249616134 0.089819666 0.249064254 0.167054874 0.284884999 0.284728482 -0.100858536 0.251253345 0.192101213 0.248106495 0.488868443 0.237154615 0.353606332 0.245393667 0.340044389 0.363878580 0.248391696 0.221926764 0.102102442 0.420198511 0.197459754
# Graph Descriptor
# 55
# 4
# 0 0 0 0 
# 11
# 0 1 0
# 0 2 0
# 0 21 0
# 0 0 1
# 1 1 1
# 1 2 1
# 1 24 2
# 2 25 2
# 2 0 3
# 3 22 3
# 3 25 3