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74_3_2019248 Dupes Run TOTOPOL

Structure Data

Name

74_3_2019248

Type Code

ASV

Spacegroup

I m m a

Energy (eV/TO₂)

0.03

FD (T/1000 Å³)

22.815

UC volume (Å³)

1753.236

avg. TD₁₀

788

Lattice Parameters

14.118

13.794

9.002

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
3.14	2.31	1.57

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_74_3_2019248_bgbmin.cif
# energy = 0.032976
#FD = 22.82 T-atoms/1000 Angstroms^3

_cell_length_a           14.1182
_cell_length_b           13.7944
_cell_length_c           9.0024
_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 0.10186 0.14250 0.47549
O O_11_1 0.11206 0.25000 0.40645
O O_11_2 0.00000 0.09805 0.43137
O O_12_1 0.11145 0.14657 0.65412
O O_13_1 0.18378 0.07431 0.40796
Si Si2 0.10753 0.14267 0.83300
O O_22_1 0.13453 0.25000 0.89702
O O_22_2 0.00000 0.11422 0.88383
O O_23_1 0.31713 0.06139 0.61162
Si Si3 0.25000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.032976

_iza_sc_FrameworkDensity = 22.815003

_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 14.118166713 13.794365990 9.002422935 0.101864854 0.142496799 0.475490059 0.107534079 0.142668042 0.832997044 0.249999968 0.112063459 0.406446274 0.098051413 0.431367656 0.111453896 0.146574977 0.654122484 0.183781429 0.074308555 0.407963918 0.134533037 0.897019497 0.114219780 0.883825955 0.317128245 0.061390143 0.611615315 0.032976484
# Graph Descriptor
# 74
# 3
# 0 0 5 
# 7
# 0 18 0
# 0 21 0
# 0 0 1
# 0 0 2
# 1 18 1
# 1 21 1
# 1 6 2