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139_5_2942102 Dupes Run TOTOPOL

Structure Data

Name

139_5_2942102

Type Code

n/a

Spacegroup

139

I 4/m m m

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

19.860

UC volume (Å³)

8056.191

avg. TD₁₀

818

Lattice Parameters

17.424

26.535

90.000

Topological Data

CS and VS

CS T1	1 4 10 20 34 54 79 106 134 167 208 255 309 368 429 492
VS T1	4.6.4.8.5.8
CS T2	1 4 10 19 32 51 77 107 138 175 216 258 304 354 410 477
VS T2	4.4.5.8.6_{2}.8
CS T3	1 4 10 18 31 51 72 101 140 181 215 248 303 371 429 478
VS T3	4.4.5.6_{3}.6.6_{3}
CS T4	1 4 9 18 34 54 74 97 129 172 215 253 300 360 417 466
VS T4	4.5.4.8.4.8
CS T5	1 4 10 18 28 48 75 102 132 172 219 259 296 347 416 484
VS T5	4.4.5.6.6.12_{18}

Topological Spheres data

D_i	D_f	D_sf
6.47	4.32	2.01

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_139_5_2942102_bgbmin.cif
# energy = 0.270302
#FD = 19.86 T-atoms/1000 Angstroms^3

_cell_length_a           17.4243
_cell_length_b           17.4243
_cell_length_c           26.5350
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 4/m m m'
_symmetry_Int_Tables_number 139

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16298 0.29132 0.05224
O O_11_1 0.11185 0.29078 0.00000
O O_11_2 0.21602 0.21602 0.05103
O O_12_1 0.22130 0.36704 0.04913
O O_13_1 0.11048 0.28540 0.10660
Si Si2 0.27430 0.40583 0.09127
O O_22_1 0.28793 0.50000 0.08248
O O_22_2 0.35471 0.35471 0.09800
O O_24_1 0.21532 0.39186 0.13627
Si Si3 0.08228 0.20713 0.14052
O O_33_1 0.00000 0.18313 0.11896
O O_33_2 0.13766 0.13766 0.12573
O O_35_1 0.28942 0.42420 0.29675
Si Si4 0.20625 0.32702 0.17827
O O_44_1 0.24207 0.24207 0.16344
O O_45_1 0.26202 0.36257 0.21382
O O_45_2 0.17117 0.37779 0.29246
Si Si5 0.22845 0.41718 0.25000
O O_55_1 0.20119 0.50000 0.22829

_iza_sc_Energy_eV_TO2 = 0.270302

_iza_sc_FrameworkDensity = 19.860396

_iza_sc_avgTD10 = 817.400

loop_
_iza_sc_CoordinationSequence
1 4 9 18 34 54 74 97 129 172 215 253 300 360 417 466 
1 4 10 20 34 54 79 106 134 167 208 255 309 368 429 492 
1 4 10 19 32 51 77 107 138 175 216 258 304 354 410 477 
1 4 10 18 31 51 72 101 140 181 215 248 303 371 429 478 
1 4 10 18 28 48 75 102 132 172 219 259 296 347 416 484

loop_
_iza_sc_VertexSymbols
4.5.4.8.4.8
4.6.4.8.5.8
4.4.5.8.6_{2}.8
4.4.5.6_{3}.6.6_{3}
4.4.5.6.6.12_{18}

#MMJT_TO_anneal_parms 51 17.424342611 26.535011272 0.162984755 0.291324150 0.052242688 0.274300468 0.405828515 0.091266503 0.082283615 0.207125139 0.140515013 0.206248570 0.327016260 0.178265885 0.228453077 0.417183532 0.249999970 0.111845559 0.290775286 0.216015728 0.051034373 0.221300451 0.367040458 0.049126834 0.110484418 0.285399565 0.106602862 0.287925064 0.082484643 0.354710924 0.097998060 0.215319436 0.391859722 0.136269654 0.183129118 0.118964003 0.137656811 0.125727639 0.289422426 0.424204921 0.296746147 0.242074664 0.163435887 0.262018822 0.362573873 0.213820494 0.171169362 0.377788228 0.292459040 0.201191284 0.228287106 0.270302025
# Graph Descriptor
# 139
# 5
# 0 0 0 0 0 
# 14
# 0 27 0
# 0 44 0
# 0 0 1
# 0 0 2
# 1 39 1
# 1 44 1
# 1 0 3
# 2 40 2
# 2 44 2
# 2 22 4
# 3 44 3
# 3 0 4
# 3 22 4
# 4 39 4