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194_6_93019718 Dupes Run TOTOPOL

Structure Data

Name

194_6_93019718

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.53

FD (T/1000 Å³)

10.006

UC volume (Å³)

14391.975

avg. TD₁₀

394

Lattice Parameters

30.460

17.911

90.000

120.000

Topological Data

CS and VS

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

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_93019718_bgbmin.cif
# energy = 0.534482
#FD = 10.01 T-atoms/1000 Angstroms^3

_cell_length_a           30.4601
_cell_length_b           30.4601
_cell_length_c           17.9113
_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 0.47930 0.43559 0.05595
O O_11_1 0.46060 0.46060 0.00000
O O_11_2 0.51965 0.48035 0.11263
O O_12_1 0.42695 0.39248 0.08154
O O_13_1 0.50529 0.41147 0.00970
Si Si2 0.39109 0.33801 0.04114
O O_22_1 0.34629 0.34629 0.00000
O O_24_1 0.37121 0.31285 0.11684
O O_25_1 0.30524 0.41837 0.00036
Si Si3 0.52286 0.38132 0.05920
O O_33_1 0.58120 0.41880 0.08583
O O_34_1 0.48309 0.36392 0.13420
O O_35_1 0.33741 0.51860 0.00105
Si Si4 0.42215 0.33081 0.16936
O O_44_1 0.41719 0.35226 0.25000
O O_46_1 0.41413 0.27912 0.17972
Si Si5 0.28614 0.46382 0.00000
O O_55_1 0.22789 0.45578 0.03078
O O_56_1 0.28356 0.47893 -0.08663
Si Si6 0.46103 0.27465 0.17405
O O_66_1 0.49779 0.29977 0.25000
O O_66_2 0.43298 0.21649 0.18004

_iza_sc_Energy_eV_TO2 = 0.534482

_iza_sc_FrameworkDensity = 10.005597

_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 30.460058640 17.911310831 0.479296568 0.435588280 0.055949441 0.391091719 0.338005299 0.041139218 0.522862567 0.381317727 0.059198268 0.422153171 0.330808094 0.169363821 0.286137081 0.463824408 0.000000047 0.461025325 0.274651146 0.174046177 0.460601708 0.480349036 0.112629468 0.426945447 0.392475938 0.081537242 0.505294650 0.411470640 0.009698356 0.346289531 0.371213949 0.312849917 0.116842036 0.305240474 0.418370294 0.000355823 0.418797030 0.085834706 0.483088903 0.363917212 0.134196487 0.337414250 0.518602631 0.001045030 0.417186300 0.352256618 0.414133110 0.279118660 0.179716052 0.455775947 0.030783921 0.283559859 0.478928875 -0.086626493 0.497786888 0.299774866 0.216490742 0.180044994 0.534482402
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 16
# 0 7 0
# 0 34 0
# 0 0 1
# 0 0 2
# 1 7 1
# 1 0 3
# 1 7 4
# 2 34 2
# 2 0 3
# 2 7 4
# 3 26 3
# 3 0 5
# 4 35 4
# 4 7 5
# 5 26 5
# 5 37 5