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69_4_8446608 Dupes Run TOTOPOL

Structure Data

Name

69_4_8446608

Type Code

n/a

Spacegroup

F m m m

Energy (eV/TO₂)

0.05

FD (T/1000 Å³)

19.965

UC volume (Å³)

6411.138

avg. TD₁₀

831

Lattice Parameters

13.800

21.380

21.729

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 35 52 77 108 142 178 212 250 304 369 431 487
VS T1	4.6_{2}.4.8.6_{2}.8_{2}
CS T2	1 4 9 18 34 57 81 102 128 167 219 276 320 349 392 469
VS T2	4.4.4.8_{3}.8.8_{2}

Topological Spheres data

D_i	D_f	D_sf
6.63	2.96	2.40

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_69_4_8446608_bgbmin.cif
# energy = 0.053814
#FD = 19.97 T-atoms/1000 Angstroms^3

_cell_length_a           13.8004
_cell_length_b           21.3800
_cell_length_c           21.7288
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F m m m'
_symmetry_Int_Tables_number 69

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25000 0.16546 0.07117
O O_11_1 0.27898 0.17766 0.00000
O O_12_1 0.13603 0.18001 0.08170
O O_12_2 0.18016 0.20750 0.38406
O O_13_1 0.22527 0.09381 0.40998
Si Si2 0.11351 0.23187 0.13294
O O_22_1 0.00000 0.25115 0.13045
O O_24_1 0.13935 0.19989 0.20083
Si Si3 0.21894 0.07136 0.33860
O O_33_1 0.17981 0.00000 0.33460
O O_34_1 0.14832 0.11815 0.29845
O O_34_2 0.32804 0.07581 0.31216
Si Si4 0.11482 0.12822 0.22733
O O_44_1 0.00000 0.11500 0.22161

_iza_sc_Energy_eV_TO2 = 0.053814

_iza_sc_FrameworkDensity = 19.965370

_iza_sc_avgTD10 = 830.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 35 52 77 108 142 178 212 250 304 369 431 487 
1 4 9 18 34 57 81 102 128 167 219 276 320 349 392 469 
1 4 10 21 35 52 77 108 142 178 212 250 304 369 431 487 
1 4 9 18 34 57 81 102 128 167 219 276 320 349 392 469

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.8.6_{2}.8_{2}
4.4.4.8_{3}.8.8_{2}
4.6_{2}.4.8.6_{2}.8_{2}
4.4.4.8_{3}.8.8_{2}

#MMJT_TO_anneal_parms 41 13.800372060 21.379967839 21.728751192 0.249999770 0.165464180 0.071169014 0.113511417 0.231870752 0.132940123 0.218943103 0.071361241 0.338603016 0.114821787 0.128223555 0.227327395 0.278980632 0.177658023 0.136025314 0.180013016 0.081696784 0.180156490 0.207498940 0.384062156 0.225268241 0.093812699 0.409979242 0.251148530 0.130452037 0.139348777 0.199886014 0.200830183 0.179809321 0.334603347 0.148321058 0.118151175 0.298453461 0.328037530 0.075814949 0.312162482 0.114997668 0.221608205 0.053814162
# Graph Descriptor
# 69
# 4
# 0 0 0 0 
# 10
# 0 19 0
# 0 0 1
# 0 6 1
# 0 9 2
# 1 24 1
# 1 0 3
# 2 21 2
# 2 0 3
# 2 9 3
# 3 24 3