Viewer

194_6_29978246 Dupes Run TOTOPOL

Structure Data

Name

194_6_29978246

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

26.344

UC volume (Å³)

5466.138

avg. TD₁₀

1028

Lattice Parameters

21.253

13.974

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 22 41 66 97 133 176 234 305 376 450 538 639 749
VS T1	4.4.6.8.6.8_{3}
CS T2	1 4 9 19 34 53 83 122 166 218 274 340 426 526 629 727
VS T2	4.4.4.6.8.8_{3}
CS T3	1 4 10 21 38 62 94 135 183 234 291 358 434 519 616 727
VS T3	4.6.4.6_{2}.8_{2}.8_{3}
CS T4	1 4 10 22 40 62 91 128 169 219 286 367 457 547 633 729
VS T4	4.4.6.8_{3}.8.8_{3}
CS T5	1 4 9 16 26 42 67 104 151 202 256 316 389 479 582 688
VS T5	4.4.4.6.6.8_{5}
CS T6	1 4 11 25 45 71 103 138 180 234 296 362 433 510 597 700
VS T6	4.6.6.6.6.8_{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 1.017

data_194_6_29978246_bgbmin.cif
# energy = 0.999994
#FD = 26.34 T-atoms/1000 Angstroms^3

_cell_length_a           21.2528
_cell_length_b           21.2528
_cell_length_c           13.9739
_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 0.12816 0.14346 0.12000
O O_11_1 0.10975 0.10975 0.00000
O O_11_2 0.12020 0.11807 0.25000
O O_11_3 0.10128 0.20256 0.11570
O O_12_1 0.20422 0.16675 0.08105
Si Si2 0.27543 0.20773 0.11597
O O_22_1 0.28589 0.14295 0.16471
O O_23_1 0.25399 0.26630 0.16172
O O_24_1 0.33232 0.24154 0.03576
Si Si3 0.25160 0.34414 0.14906
O O_33_1 0.25694 0.37745 0.25000
O O_33_2 0.17145 0.34291 0.11367
O O_35_1 0.34089 0.40233 0.11566
Si Si4 0.41748 0.27385 0.05106
O O_44_1 0.45140 0.22570 -0.00148
O O_45_1 0.45011 0.35876 0.05717
O O_46_1 0.44616 0.28373 0.15266
Si Si5 0.43232 0.42083 0.10290
O O_55_1 0.44337 0.44337 0.00000
O O_55_2 0.50296 0.49704 0.14976
Si Si6 0.53710 0.33140 0.14287
O O_66_1 0.55326 0.33423 0.25000
O O_66_2 0.58264 0.41736 0.10918
O O_66_3 0.57049 0.28524 0.09382

_iza_sc_Energy_eV_TO2 = 0.999994

_iza_sc_FrameworkDensity = 26.343978

_iza_sc_avgTD10 = 1027.167

loop_
_iza_sc_CoordinationSequence
1 4 11 25 45 71 103 138 180 234 296 362 433 510 597 700 
1 4 10 21 38 62 94 135 183 234 291 358 434 519 616 727 
1 4 10 22 41 66 97 133 176 234 305 376 450 538 639 749 
1 4 9 19 34 53 83 122 166 218 274 340 426 526 629 727 
1 4 10 22 40 62 91 128 169 219 286 367 457 547 633 729 
1 4 9 16 26 42 67 104 151 202 256 316 389 479 582 688

loop_
_iza_sc_VertexSymbols
4.6.6.6.6.8_{2}
4.6.4.6_{2}.8_{2}.8_{3}
4.4.6.8.6.8_{3}
4.4.4.6.8.8_{3}
4.4.6.8_{3}.8.8_{3}
4.4.4.6.6.8_{5}

#MMJT_TO_anneal_parms 60 21.252842336 13.973862483 0.128162712 0.143458040 0.119998909 0.275431423 0.207729434 0.115968066 0.251597877 0.344137519 0.149059510 0.417481026 0.273852183 0.051057550 0.432317695 0.420831885 0.102898909 0.537099618 0.331404696 0.142869318 0.109752376 0.120198858 0.118073662 0.202559788 0.115701650 0.204215383 0.166747652 0.081049649 0.142947082 0.164713114 0.253987738 0.266297761 0.161722961 0.332316949 0.241538008 0.035759097 0.256943952 0.377451773 0.342907695 0.113673275 0.340889123 0.402326792 0.115656188 0.225698445 -0.001482188 0.450112089 0.358759155 0.057165312 0.446157561 0.283728064 0.152661846 0.443367736 0.497035452 0.149764930 0.553255250 0.334232625 0.417357660 0.109182664 0.285244178 0.093819672 0.999993710
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 26 0
# 0 35 0
# 0 0 1
# 1 37 1
# 1 0 2
# 1 0 3
# 2 26 2
# 2 35 2
# 2 0 4
# 3 37 3
# 3 0 4
# 3 0 5
# 4 7 4
# 4 34 4
# 5 26 5
# 5 34 5
# 5 37 5