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74_3_1891723 Dupes Run TOTOPOL

Structure Data

Name

74_3_1891723

Type Code

n/a

Spacegroup

I m m a

Energy (eV/TO₂)

0.42

FD (T/1000 Å³)

22.060

UC volume (Å³)

2175.902

avg. TD₁₀

852

Lattice Parameters

13.632

12.074

13.220

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
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_74_3_1891723_bgbmin.cif
# energy = 0.423729
#FD = 22.06 T-atoms/1000 Angstroms^3

_cell_length_a           13.6316
_cell_length_b           12.0740
_cell_length_c           13.2203
_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 0.10527 0.11941 0.00000
O O_11_1 0.09948 0.25000 -0.00896
O O_11_2 0.00000 0.08536 0.05573
O O_12_1 0.21463 0.09685 0.03993
O O_13_1 0.11397 -0.07592 1.12297
Si Si2 0.24999 0.12596 0.14382
O O_22_1 0.30234 0.25000 0.14303
O O_23_1 0.14151 0.13535 0.18891
O O_23_2 0.31755 0.01600 0.18159
Si Si3 0.10830 0.01598 0.22037
O O_33_1 0.00000 0.02044 0.26573

_iza_sc_Energy_eV_TO2 = 0.423729

_iza_sc_FrameworkDensity = 22.059878

_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 20 32 50 79 111 141 178 224 271 319 375 442 508 
1 4 10 19 32 53 79 106 138 179 226 271 317 374 441 508

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

#MMJT_TO_anneal_parms 32 13.631590409 12.074005071 13.220267832 0.105269057 0.119406413 0.000000388 0.249990757 0.125962618 0.143819715 0.108298865 0.015978413 0.220369704 0.099482894 -0.008960393 0.085364479 0.055734625 0.214630148 0.096845194 0.039926883 0.113968627 -0.075919001 1.122965116 0.302343032 0.143033818 0.141506724 0.135352417 0.188914344 0.317546043 0.016004922 0.181592591 0.020441800 0.265726496 0.423728562
# Graph Descriptor
# 74
# 3
# 0 0 0 
# 8
# 0 18 0
# 0 21 0
# 0 0 1
# 0 10 2
# 1 18 1
# 1 0 2
# 1 8 2
# 2 21 2