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189_4_106641 Dupes Run TOTOPOL

Structure Data

Name

189_4_106641

Type Code

n/a

Spacegroup

189

P -6 2 m

Energy (eV/TO₂)

0.45

FD (T/1000 Å³)

21.966

UC volume (Å³)

2185.241

avg. TD₁₀

847

Lattice Parameters

17.692

8.061

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 21 34 52 75 106 143 183 223 262 305 354 414 483
VS T1	4.6_{2}.6.6_{3}.6_{2}.6_{2}
CS T2	1 4 10 21 37 57 81 107 136 172 213 260 314 368 424 485
VS T2	4.4.6_{2}.8_{3}.6_{3}.8_{2}

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_189_4_106641_bgbmin.cif
# energy = 0.453147
#FD = 21.97 T-atoms/1000 Angstroms^3

_cell_length_a           17.6922
_cell_length_b           17.6922
_cell_length_c           8.0613
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -6 2 m'
_symmetry_Int_Tables_number 189

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.38762 0.29472 0.19613
O O_11_1 0.40016 0.31989 0.00000
O O_11_2 0.32487 0.32487 0.27521
O O_12_1 0.32315 0.18302 0.20954
O O_13_1 0.64348 0.12526 0.30153
Si Si2 0.32008 0.10369 0.31549
O O_22_1 0.28520 0.10551 0.50000
O O_22_2 0.26745 0.00000 0.24223
O O_24_1 0.42143 0.14778 0.31652
Si Si3 0.59130 0.18260 0.31139
O O_33_1 0.55587 0.17966 0.50000
O O_34_1 0.53376 0.15736 0.15961
O O_34_2 0.69071 0.26219 0.27091
Si Si4 0.49571 0.21569 0.18666
O O_44_1 0.46521 0.22387 0.00000

_iza_sc_Energy_eV_TO2 = 0.453147

_iza_sc_FrameworkDensity = 21.965610

_iza_sc_avgTD10 = 846.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 57 81 107 136 172 213 260 314 368 424 485 
1 4 10 21 37 57 81 107 136 172 213 260 314 368 424 485 
1 4 11 21 34 52 75 106 143 183 223 262 305 354 414 483 
1 4 11 21 34 52 75 106 143 183 223 262 305 354 414 483

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8_{3}.6_{3}.8_{2}
4.4.6_{2}.8_{3}.6_{3}.8_{2}
4.6_{2}.6.6_{3}.6_{2}.6_{2}
4.6_{2}.6.6_{3}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 41 17.692214469 8.061260495 0.387619347 0.294721036 0.196134061 0.320075387 0.103685603 0.315490983 0.591296782 0.182601476 0.311387621 0.495707305 0.215687463 0.186655923 0.400160987 0.319886382 0.324865791 0.275212330 0.323154049 0.183018202 0.209536486 0.643475301 0.125263527 0.301531298 0.285203254 0.105512367 0.267451976 0.242232226 0.421431225 0.147780182 0.316523976 0.555872227 0.179663406 0.533759757 0.157355527 0.159614279 0.690710475 0.262192915 0.270911667 0.465205618 0.223869967 0.453146669
# Graph Descriptor
# 189
# 4
# 0 0 0 0 
# 11
# 0 5 0
# 0 25 0
# 0 0 1
# 0 4 2
# 1 6 1
# 1 26 1
# 1 0 3
# 2 6 2
# 2 0 3
# 2 2 3
# 3 5 3