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194_6_106384452 Dupes Run TOTOPOL

Structure Data

Name

194_6_106384452

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.70

FD (T/1000 Å³)

10.768

UC volume (Å³)

13372.740

avg. TD₁₀

394

Lattice Parameters

31.085

15.980

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 7 9 14 23 33 44 58 76 97 121 149 179 208 239
VS T1	4.4.4.4_{2}.18_{6}.0
CS T2	1 4 8 13 19 27 37 49 65 85 108 133 160 189 219 254
VS T2	4.4_{2}.4.12.4.16
CS T3	1 4 8 13 18 24 35 50 65 81 102 128 157 187 218 253
VS T3	4.4_{2}.4.8.4.16
CS T4	1 4 7 9 14 23 33 44 58 75 93 115 145 178 206 233
VS T4	4.4.4.4_{2}.0.0
CS T5	1 4 8 13 19 27 38 52 67 83 106 136 164 188 218 256
VS T5	4.4_{2}.4.16.4.16
CS T6	1 4 8 13 18 24 34 47 63 82 103 127 153 182 217 256
VS T6	4.4_{2}.4.8.4.12

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 1.017

data_194_6_106384452_bgbmin.cif
# energy = 0.702715
#FD = 10.77 T-atoms/1000 Angstroms^3

_cell_length_a           31.0855
_cell_length_b           31.0855
_cell_length_c           15.9799
_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 0.43432 0.48927 0.02273
O O_11_1 0.46163 0.46163 0.00000
O O_11_2 0.46750 0.53250 0.09411
O O_12_1 0.43714 0.39134 -0.04255
O O_13_1 0.40857 0.50508 -0.04974
Si Si2 0.39536 0.34235 0.00001
O O_22_1 0.34049 0.34049 0.00000
O O_24_1 0.39612 0.34034 -0.10003
O O_25_1 0.40659 0.29440 0.01610
Si Si3 0.52455 0.37588 0.00011
O O_33_1 0.58698 0.41302 -0.00279
O O_34_1 0.36455 0.49769 0.09732
O O_35_1 0.31927 0.50145 -0.03912
Si Si4 0.34345 0.44238 0.15314
O O_44_1 0.36569 0.44955 0.25000
O O_46_1 0.28458 0.40394 0.16384
Si Si5 0.27424 0.44818 0.00000
O O_55_1 0.21727 0.43453 -0.03663
O O_56_1 0.27035 0.45996 0.09280
Si Si6 0.25140 0.42425 0.16627
O O_66_1 0.26777 0.45583 0.25000
O O_66_2 0.19224 0.38448 0.16108

_iza_sc_Energy_eV_TO2 = 0.702715

_iza_sc_FrameworkDensity = 10.768227

_iza_sc_avgTD10 = 393.167

loop_
_iza_sc_CoordinationSequence
1 4 7 9 14 23 33 44 58 75 93 115 145 178 206 233 
1 4 8 13 19 27 38 52 67 83 106 136 164 188 218 256 
1 4 8 13 18 24 34 47 63 82 103 127 153 182 217 256 
1 4 8 13 18 24 35 50 65 81 102 128 157 187 218 253 
1 4 8 13 19 27 37 49 65 85 108 133 160 189 219 254 
1 4 7 9 14 23 33 44 58 76 97 121 149 179 208 239

loop_
_iza_sc_VertexSymbols
4.4.4.4_{2}.0.0
4.4_{2}.4.16.4.16
4.4_{2}.4.8.4.12
4.4_{2}.4.8.4.16
4.4_{2}.4.12.4.16
4.4.4.4_{2}.18_{6}.0

#MMJT_TO_anneal_parms 58 31.085468439 15.979855206 0.434316424 0.489270175 0.022727275 0.395359503 0.342354478 0.000006546 0.524547543 0.375877154 0.000106720 0.343450970 0.442375449 0.153140603 0.274242943 0.448182436 0.000003451 0.251402555 0.424254339 0.166273993 0.461634807 0.532495595 0.094108724 0.437143357 0.391337715 -0.042546080 0.408570757 0.505080421 -0.049740979 0.340493748 0.396119312 0.340342336 -0.100030870 0.406585321 0.294404659 0.016104192 0.413019837 -0.002793423 0.364553451 0.497688342 0.097317534 0.319265980 0.501445642 -0.039117769 0.365688764 0.449548515 0.284576186 0.403943958 0.163844063 0.434533449 -0.036630492 0.270351940 0.459960419 0.092802500 0.267774914 0.455833457 0.384479258 0.161083628 0.702714921
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 16
# 0 7 0
# 0 34 0
# 0 7 1
# 0 7 2
# 1 7 1
# 1 7 3
# 1 7 4
# 2 34 2
# 2 7 3
# 2 7 4
# 3 26 3
# 3 0 5
# 4 35 4
# 4 0 5
# 5 26 5
# 5 35 5