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194_6_100571865 Dupes Run TOTOPOL

Structure Data

Name

194_6_100571865

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.19

FD (T/1000 Å³)

11.032

UC volume (Å³)

13052.906

avg. TD₁₀

509

Lattice Parameters

32.030

14.691

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 14 22 37 53 66 77 91 115 145 176 207 227 247
VS T1	4.5.4.5.4.8_{2}
CS T2	1 4 10 20 31 39 46 59 82 111 137 155 169 188 225 284
VS T2	4.5_{2}.4.8.8.8
CS T3	1 4 8 12 19 35 59 79 85 84 98 138 182 209 230 255
VS T3	4.4.4.4.6_{2}.6_{2}
CS T4	1 4 9 14 23 41 58 68 78 94 116 140 171 208 235 258
VS T4	4.5.4.5.4.8
CS T5	1 4 10 20 32 41 48 64 88 109 128 151 176 201 240 296
VS T5	4.5_{2}.4.8.8.12_{5}

Topological Spheres data

D_i	D_f	D_sf
19.82	19.46	3.41

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100571865_bgbmin.cif
# energy = 0.190678
#FD = 11.03 T-atoms/1000 Angstroms^3

_cell_length_a           32.0302
_cell_length_b           32.0302
_cell_length_c           14.6912
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m m c'
_symmetry_Int_Tables_number 194

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.42298 0.48093 0.00001
O O_11_1 0.44367 0.44367 0.00000
O O_11_2 0.46580 0.53420 0.02905
O O_12_1 0.38071 0.46227 0.07344
O O_13_1 0.40077 0.48415 -0.09870
Si Si2 0.34684 0.45894 0.15576
O O_22_1 0.36867 0.45168 0.25000
O O_24_1 0.34580 0.51025 0.16294
O O_25_1 0.29166 0.41093 0.14036
Si Si3 0.51882 0.38189 0.14331
O O_33_1 0.50341 0.36452 0.25000
O O_33_2 0.57366 0.42634 0.14331
O O_36_1 0.33910 0.51730 -0.07956
Si Si4 0.32155 0.54631 0.16178
O O_44_1 0.34131 0.58088 0.25000
O O_44_2 0.26256 0.52511 0.16281
O O_46_1 0.33892 0.57111 0.06514
Si Si5 0.25776 0.43441 0.14557
O O_55_1 0.26753 0.45623 0.25000
O O_55_2 0.19922 0.39844 0.13455
O O_56_1 0.27660 0.47136 0.05570
Si Si6 0.30632 0.52295 0.00000
O O_66_1 0.26566 0.53132 -0.04930

_iza_sc_Energy_eV_TO2 = 0.190678

_iza_sc_FrameworkDensity = 11.032056

_iza_sc_avgTD10 = 508.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 31 39 46 59 82 111 137 155 169 188 225 284 
1 4 9 14 22 37 53 66 77 91 115 145 176 207 227 247 
1 4 10 20 32 41 48 64 88 109 128 151 176 201 240 296 
1 4 8 12 19 35 59 79 85 84 98 138 182 209 230 255 
1 4 8 12 19 35 59 79 85 84 98 138 182 209 230 255 
1 4 9 14 23 41 58 68 78 94 116 140 171 208 235 258

loop_
_iza_sc_VertexSymbols
4.5_{2}.4.8.8.8
4.5.4.5.4.8_{2}
4.5_{2}.4.8.8.12_{5}
4.4.4.4.6_{2}.6_{2}
4.4.4.4.6_{2}.6_{2}
4.5.4.5.4.8

#MMJT_TO_anneal_parms 60 32.030180168 14.691178684 0.422983761 0.480930783 0.000013600 0.346842785 0.458943515 0.155759987 0.518821349 0.381893589 0.143309091 0.321554616 0.546313133 0.161781138 0.257762199 0.434410570 0.145567150 0.306319256 0.522949645 0.000000475 0.443670063 0.534200513 0.029053277 0.380713106 0.462266660 0.073438886 0.400765529 0.484153049 -0.098696606 0.368672226 0.451682442 0.345804176 0.510251747 0.162937400 0.291657398 0.410934811 0.140356853 0.503406200 0.364516171 0.426336067 0.143305705 0.339103279 0.517295441 -0.079563950 0.341313363 0.580880866 0.525111738 0.162809002 0.338924324 0.571106351 0.065138896 0.267530077 0.456232418 0.398437086 0.134552991 0.276596849 0.471359175 0.055702772 0.531317355 -0.049296732 0.190677798
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 3
# 1 0 4
# 2 26 2
# 2 34 2
# 2 7 5
# 3 26 3
# 3 35 3
# 3 0 5
# 4 26 4
# 4 35 4
# 4 0 5
# 5 35 5