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61_3_13636110 Dupes Run TOTOPOL

Structure Data

Name

61_3_13636110

Type Code

BIK

Spacegroup

P b c a

Energy (eV/TO₂)

0.92

FD (T/1000 Å³)

27.894

UC volume (Å³)

860.404

avg. TD₁₀

1053

Lattice Parameters

11.792

14.431

5.056

90.000

Topological Data

CS and VS

CS T1	1 4 12 23 43 71 97 128 179 226 264 323 404 467 518 602
VS T1	5.5.5.5.6.8_{2}
CS T2	1 4 12 26 42 66 102 140 164 216 288 334 372 458 556 620
VS T2	5_{2}.6_{2}.6.6.6.6

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_61_3_13636110_bgbmin.cif
# energy = 0.920135
#FD = 27.89 T-atoms/1000 Angstroms^3

_cell_length_a           11.7923
_cell_length_b           14.4313
_cell_length_c           5.0559
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P b c a'
_symmetry_Int_Tables_number 61

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.26473 0.06460 0.47259
O O_11_1 0.27551 -0.01449 0.24619
O O_12_1 0.15235 0.10764 0.37357
O O_13_1 -0.13252 0.35369 0.51026
Si Si2 0.08405 0.01891 0.24921
O O_22_1 0.50000 0.50000 0.00000
O O_22_2 0.50000 0.50000 0.50000
O O_23_1 0.08175 0.39037 0.57023
Si Si3 0.00001 0.31020 0.48628
O O_33_1 0.01996 0.22343 0.68512

_iza_sc_Energy_eV_TO2 = 0.920135

_iza_sc_FrameworkDensity = 27.894050

_iza_sc_avgTD10 = 1052.333

loop_
_iza_sc_CoordinationSequence
1 4 12 23 43 71 97 128 179 226 264 323 404 467 518 602 
1 4 12 23 43 71 97 128 179 226 264 323 404 467 518 602 
1 4 12 26 42 66 102 140 164 216 288 334 372 458 556 620

loop_
_iza_sc_VertexSymbols
5.5.5.5.6.8_{2}
5.5.5.5.6.8_{2}
5_{2}.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 27 11.792264024 14.431308294 5.055880151 0.264731427 0.064598584 0.472594430 0.084045251 0.018909005 0.249213678 0.000014092 0.310200497 0.486284852 0.275507498 -0.014494970 0.246187632 0.152347486 0.107636194 0.373567567 -0.132523297 0.353689804 0.510260103 0.081747348 0.390368575 0.570226102 0.019961623 0.223434510 0.685122170 0.920134943
# Graph Descriptor
# 61
# 3
# 0 0 0 
# 7
# 0 1 0
# 0 0 1
# 0 10 2
# 1 13 1
# 1 14 1
# 1 24 2
# 2 23 2