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74_3_1891229 Dupes Run TOTOPOL

Structure Data

Name

74_3_1891229

Type Code

n/a

Spacegroup

I m m a

Energy (eV/TO₂)

0.08

FD (T/1000 Å³)

22.096

UC volume (Å³)

2172.377

avg. TD₁₀

852

Lattice Parameters

12.867

13.286

12.707

90.000

Topological Data

CS and VS

CS T1	1 4 9 18 34 57 82 106 137 180 227 271 317 375 441 506
VS T1	4.4.4.6.6.10_{4}
CS T2	1 4 10 19 32 53 79 106 138 179 226 271 317 374 441 508
VS T2	4.4.6.8_{2}.6.10_{2}
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
4.99	2.32	1.92

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_74_3_1891229_bgbmin.cif
# energy = 0.078981
#FD = 22.10 T-atoms/1000 Angstroms^3

_cell_length_a           12.8673
_cell_length_b           13.2859
_cell_length_c           12.7074
_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 0.12048 0.14058 0.35487
O O_11_1 0.17533 0.25000 0.33598
O O_11_2 0.00000 0.15449 0.34628
O O_12_1 0.14340 0.09751 0.47238
O O_13_1 0.14801 0.06066 0.26483
Si Si2 0.25000 0.13441 0.52315
O O_22_1 0.23986 0.25000 0.56404
O O_23_1 0.29654 0.06248 0.61597
O O_23_2 0.33806 0.12708 0.43064
Si Si3 0.12571 0.03199 0.14268
O O_33_1 0.00000 0.00688 0.12597

_iza_sc_Energy_eV_TO2 = 0.078981

_iza_sc_FrameworkDensity = 22.095570

_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 12.867336139 13.285924226 12.707368294 0.120479104 0.140582376 0.354869993 0.249999977 0.134412688 0.523149523 0.125708795 0.031994710 0.142679101 0.175332964 0.335978205 0.154492742 0.346275438 0.143401733 0.097512204 0.472380499 0.148008314 0.060658336 0.264825816 0.239856340 0.564042127 0.296540620 0.062476430 0.615966540 0.338064257 0.127079120 0.430635146 0.006881326 0.125971492 0.078980592
# Graph Descriptor
# 74
# 3
# 0 0 0 
# 8
# 0 18 0
# 0 21 0
# 0 0 1
# 0 0 2
# 1 18 1
# 1 6 2
# 1 8 2
# 2 21 2