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74_3_1891230 Dupes Run TOTOPOL

Structure Data

Name

74_3_1891230

Type Code

n/a

Spacegroup

I m m a

Energy (eV/TO₂)

0.09

FD (T/1000 Å³)

21.524

UC volume (Å³)

2230.083

avg. TD₁₀

852

Lattice Parameters

12.897

12.782

13.528

90.000

Topological Data

CS and VS

CS T1	1 4 10 20 32 50 79 111 141 178 224 271 319 375 442 508
VS T1	4.4.6_{2}.6_{2}.6_{2}.12_{12}
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 19 32 53 79 106 138 179 226 271 317 374 441 508
VS T3	4.4.6.8_{2}.6.10_{2}

Topological Spheres data

D_i	D_f	D_sf
5.02	3.20	2.04

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_74_3_1891230_bgbmin.cif
# energy = 0.091287
#FD = 21.52 T-atoms/1000 Angstroms^3

_cell_length_a           12.8972
_cell_length_b           12.7818
_cell_length_c           13.5280
_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 0.12111 0.13391 0.83704
O O_11_1 0.17265 0.25000 0.81796
O O_11_2 0.00000 0.14825 0.83379
O O_12_1 0.14839 0.08902 0.94643
O O_13_1 0.14711 0.04670 0.75281
Si Si2 0.25000 0.13288 1.00000
O O_22_1 0.22754 0.25000 1.03745
O O_23_1 0.29484 0.06509 1.09439
O O_23_2 0.34464 0.13207 0.92047
Si Si3 0.12425 0.02465 0.63626
O O_33_1 0.00000 -0.00372 0.61913

_iza_sc_Energy_eV_TO2 = 0.091287

_iza_sc_FrameworkDensity = 21.523982

_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 12.897196674 12.781750238 13.527980461 0.121105204 0.133911643 0.837043885 0.249999952 0.132877356 0.999999715 0.124248595 0.024648599 0.636260256 0.172649066 0.817964374 0.148251672 0.833794177 0.148386580 0.089018844 0.946427037 0.147105329 0.046704573 0.752809499 0.227544506 1.037453850 0.294842154 0.065090600 1.094386503 0.344639470 0.132065633 0.920465823 -0.003724916 0.619131549 0.091287175
# 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 9 2
# 2 21 2