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74_3_1894011 Dupes Run TOTOPOL

Structure Data

Name

74_3_1894011

Type Code

n/a

Spacegroup

I m m a

Energy (eV/TO₂)

0.02

FD (T/1000 Å³)

21.453

UC volume (Å³)

2237.438

avg. TD₁₀

852

Lattice Parameters

13.230

13.525

12.503

90.000

Topological Data

CS and VS

CS T1	1 4 10 19 32 53 79 106 138 179 226 271 317 374 441 508
VS T1	4.4.6.8_{2}.6.10_{2}
CS T2	1 4 9 18 34 57 82 106 137 180 227 271 317 375 441 506
VS T2	4.4.4.6.6.10_{4}
CS T3	1 4 10 20 32 50 79 111 141 178 224 271 319 375 442 508
VS T3	4.4.6_{2}.6_{2}.6_{2}.12_{12}

Topological Spheres data

D_i	D_f	D_sf
4.55	2.96	2.12

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_74_3_1894011_bgbmin.cif
# energy = 0.017230
#FD = 21.45 T-atoms/1000 Angstroms^3

_cell_length_a           13.2305
_cell_length_b           13.5254
_cell_length_c           12.5033
_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 0.11755 0.14006 0.64206
O O_11_1 0.13881 0.25000 0.69179
O O_11_2 0.00000 0.13219 0.60702
O O_12_1 0.18738 0.12390 0.53702
O O_13_1 0.14279 -0.05257 0.27296
Si Si2 0.19920 0.13510 0.01040
O O_22_1 0.17087 0.25000 0.02156
O O_23_1 0.19309 0.08525 0.12869
O O_23_2 0.11699 -0.08404 0.06855
Si Si3 0.11298 0.00000 0.16069
O O_33_1 0.00000 0.04609 0.16810

_iza_sc_Energy_eV_TO2 = 0.017230

_iza_sc_FrameworkDensity = 21.453194

_iza_sc_avgTD10 = 850.667

loop_
_iza_sc_CoordinationSequence
1 4 9 18 34 57 82 106 137 180 227 271 317 375 441 506 
1 4 10 19 32 53 79 106 138 179 226 271 317 374 441 508 
1 4 10 20 32 50 79 111 141 178 224 271 319 375 442 508

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.10_{4}
4.4.6.8_{2}.6.10_{2}
4.4.6_{2}.6_{2}.6_{2}.12_{12}

#MMJT_TO_anneal_parms 32 13.230521562 13.525372055 12.503255230 0.117553193 0.140058208 0.642056114 0.199202676 0.135096442 0.010397750 0.112979676 0.000000406 0.160692825 0.138811215 0.691792727 0.132194311 0.607019869 0.187384717 0.123895940 0.537023013 0.142788992 -0.052572269 0.272959926 0.170871897 0.021556794 0.193093345 0.085245763 0.128686736 0.116988528 -0.084041731 0.068549620 0.046092884 0.168096454 0.017230473
# Graph Descriptor
# 74
# 3
# 0 0 0 
# 8
# 0 18 0
# 0 21 0
# 0 8 1
# 0 11 2
# 1 18 1
# 1 0 2
# 1 10 2
# 2 21 2