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194_6_95169644 Dupes Run TOTOPOL

Structure Data

Name

194_6_95169644

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.73

FD (T/1000 Å³)

20.104

UC volume (Å³)

7162.747

avg. TD₁₀

819

Lattice Parameters

14.531

39.168

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 36 55 80 111 147 185 225 269 318 372 427 482
VS T1	4.4.6.6.8.8_{2}
CS T2	1 4 8 15 28 46 68 94 126 162 199 242 297 365 438 508
VS T2	4.4.4.6.4.6_{2}
CS T3	1 4 10 19 32 51 74 101 131 164 205 254 310 371 437 511
VS T3	4.6.4.6.6.6_{2}
CS T4	1 4 10 19 31 48 70 97 129 165 206 256 314 375 436 494
VS T4	4.4.6.6.8.10
CS T5	1 4 10 21 37 56 76 99 132 176 224 271 319 374 437 504
VS T5	4.6.4.6.6.8_{2}
CS T6	1 4 9 17 31 54 84 116 149 185 225 267 310 356 408 471
VS T6	4.4.4.6.6.8

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_95169644_bgbmin.cif
# energy = 0.729733
#FD = 20.10 T-atoms/1000 Angstroms^3

_cell_length_a           14.5315
_cell_length_b           14.5315
_cell_length_c           39.1677
_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 0.39798 0.43425 0.04096
O O_11_1 0.42107 0.42107 0.00000
O O_11_2 0.49974 0.50026 0.06432
O O_12_1 0.32936 0.48204 0.03984
O O_13_1 0.31855 0.34675 0.06327
Si Si2 0.32293 0.46031 0.00001
O O_22_1 0.42190 0.57810 -0.01816
O O_22_2 0.25010 0.50020 -0.01221
O O_23_1 0.24835 0.32915 -0.02161
Si Si3 0.23677 0.25010 0.04774
O O_33_1 0.12916 0.25833 0.03472
O O_34_1 0.20804 0.18966 0.08345
Si Si4 0.21185 0.21001 0.12478
O O_44_1 0.09240 0.18480 0.13635
O O_44_2 0.23776 0.11888 0.14112
O O_45_1 0.30170 0.34142 0.13488
Si Si5 0.33291 0.43368 0.16617
O O_55_1 0.44535 0.55465 0.15918
O O_55_2 0.22178 0.44356 0.17333
O O_56_1 0.36215 0.37153 0.19732
Si Si6 0.45275 0.33455 0.20900
O O_66_1 0.45250 0.33237 0.25000
O O_66_2 0.57215 0.42785 0.19728
O O_66_3 0.42762 0.21381 0.19631

_iza_sc_Energy_eV_TO2 = 0.729733

_iza_sc_FrameworkDensity = 20.103974

_iza_sc_avgTD10 = 818.167

loop_
_iza_sc_CoordinationSequence
1 4 8 15 28 46 68 94 126 162 199 242 297 365 438 508 
1 4 10 19 32 51 74 101 131 164 205 254 310 371 437 511 
1 4 10 19 31 48 70 97 129 165 206 256 314 375 436 494 
1 4 10 21 37 56 76 99 132 176 224 271 319 374 437 504 
1 4 10 21 36 55 80 111 147 185 225 269 318 372 427 482 
1 4 9 17 31 54 84 116 149 185 225 267 310 356 408 471

loop_
_iza_sc_VertexSymbols
4.4.4.6.4.6_{2}
4.6.4.6.6.6_{2}
4.4.6.6.8.10
4.6.4.6.6.8_{2}
4.4.6.6.8.8_{2}
4.4.4.6.6.8

#MMJT_TO_anneal_parms 61 14.531515922 39.167702454 0.397979991 0.434254496 0.040962993 0.322930924 0.460307849 0.000005867 0.236768869 0.250097945 0.047735168 0.211850411 0.210008453 0.124783221 0.332906524 0.433677864 0.166168459 0.452749652 0.334551125 0.208998833 0.421068259 0.500258082 0.064322224 0.329363171 0.482039316 0.039843107 0.318550300 0.346754669 0.063271729 0.578096095 -0.018164532 0.500203054 -0.012210172 0.248351032 0.329152258 -0.021608697 0.258325288 0.034721124 0.208036689 0.189660508 0.083448258 0.184800817 0.136352640 0.118880211 0.141119878 0.301696038 0.341415809 0.134879472 0.554654123 0.159179654 0.443562386 0.173332762 0.362148584 0.371531241 0.197315489 0.452504265 0.332368591 0.427846165 0.197278333 0.213810678 0.196307282 0.729732684
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 0 2
# 1 34 1
# 1 35 1
# 1 7 2
# 2 35 2
# 2 0 3
# 3 35 3
# 3 37 3
# 3 0 4
# 4 34 4
# 4 35 4
# 4 0 5
# 5 26 5
# 5 34 5
# 5 37 5