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194_6_228342224 Dupes Run TOTOPOL

Structure Data

Name

194_6_228342224

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

26.000

UC volume (Å³)

4615.459

avg. TD₁₀

969

Lattice Parameters

16.464

19.662

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 22 42 70 105 145 192 250 319 395 476 565 662 769
VS T1	4.4.6.8.6.8
CS T2	1 4 10 19 30 42 60 84 116 167 238 320 398 472 558 666
VS T2	4.4.6.6.6.9
CS T3	1 4 10 20 35 57 87 125 170 219 279 356 440 528 618 718
VS T3	4.5.4.8.6.6
CS T4	1 4 10 19 32 52 77 109 159 221 281 339 412 512 627 742
VS T4	4.6.4.8.5.6
CS T5	1 4 9 18 32 50 69 93 132 189 260 335 407 483 580 703
VS T5	4.4.4.6.6.8_{2}
CS T6	1 4 10 19 32 55 88 124 158 194 246 323 416 513 608 704
VS T6	4.6.4.6.5.6

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 1.017

data_194_6_228342224_bgbmin.cif
# energy = 0.999988
#FD = 26.00 T-atoms/1000 Angstroms^3

_cell_length_a           16.4639
_cell_length_b           16.4639
_cell_length_c           19.6616
_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 0.34230 0.46739 0.00012
O O_11_1 0.38194 0.38194 0.00000
O O_11_2 0.43046 0.56954 -0.03086
O O_11_3 0.22622 0.45244 -0.02019
O O_12_1 0.34844 0.49140 0.07753
Si Si2 0.28820 0.39921 0.11665
O O_22_1 0.17882 0.35764 0.08535
O O_23_1 0.35114 0.34131 0.12186
O O_26_1 0.29387 0.43054 0.18807
Si Si3 0.36286 0.27338 0.17619
O O_33_1 0.41031 0.32064 0.25000
O O_33_2 0.39072 0.19536 0.15011
O O_34_1 0.26457 0.22594 0.18711
Si Si4 0.16880 0.19229 0.17075
O O_44_1 0.14764 0.14457 0.25000
O O_44_2 0.13148 0.26296 0.18365
O O_45_1 0.20170 0.18390 0.08064
Si Si5 0.16251 0.16251 0.00000
O O_55_1 0.13587 0.06793 -0.02136
Si Si6 0.33057 0.50067 0.25000
O O_66_1 0.44218 0.55782 0.25000
O O_66_2 0.28225 0.56451 0.25000

_iza_sc_Energy_eV_TO2 = 0.999988

_iza_sc_FrameworkDensity = 25.999760

_iza_sc_avgTD10 = 968.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 42 70 105 145 192 250 319 395 476 565 662 769 
1 4 10 20 35 57 87 125 170 219 279 356 440 528 618 718 
1 4 10 19 32 52 77 109 159 221 281 339 412 512 627 742 
1 4 9 18 32 50 69 93 132 189 260 335 407 483 580 703 
1 4 10 19 30 42 60 84 116 167 238 320 398 472 558 666 
1 4 10 19 32 55 88 124 158 194 246 323 416 513 608 704

loop_
_iza_sc_VertexSymbols
4.4.6.8.6.8
4.5.4.8.6.6
4.6.4.8.5.6
4.4.4.6.6.8_{2}
4.4.6.6.6.9
4.6.4.6.5.6

#MMJT_TO_anneal_parms 51 16.463856792 19.661566550 0.342303428 0.467392395 0.000120434 0.288197922 0.399208542 0.116650517 0.362864244 0.273382016 0.176187205 0.168795071 0.192287062 0.170748666 0.162508370 0.330569672 0.500670747 0.381943059 0.569538292 -0.030861334 0.452443531 -0.020190734 0.348438345 0.491400681 0.077533733 0.357640710 0.085349108 0.351144034 0.341309972 0.121860296 0.293865325 0.430544385 0.188066130 0.410314887 0.320644946 0.195358993 0.150109618 0.264568531 0.225937740 0.187111205 0.147642056 0.144571202 0.262964962 0.183647626 0.201695133 0.183897241 0.080637999 0.067933338 -0.021362699 0.557824920 0.564505471 0.999987630
# Graph Descriptor
# 194
# 6
# 0 0 0 0 4 10 
# 16
# 0 7 0
# 0 34 0
# 0 35 0
# 0 0 1
# 1 35 1
# 1 0 2
# 1 0 5
# 2 26 2
# 2 37 2
# 2 0 3
# 3 26 3
# 3 35 3
# 3 0 4
# 4 22 4
# 5 15 5
# 5 16 5