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194_6_277474064 Dupes Run TOTOPOL

Structure Data

Name

194_6_277474064

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.41

FD (T/1000 Å³)

22.290

UC volume (Å³)

4845.218

avg. TD₁₀

1068

Lattice Parameters

19.658

14.478

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 35 64 105 148 187 228 280 343 411 488 578 680
VS T1	4.4.4.7.6.8
CS T2	1 4 10 24 43 64 94 135 178 225 280 348 415 485 576 666
VS T2	4.6_{2}.4.6_{2}.7_{2}.10_{2}
CS T3	1 4 11 25 44 68 98 131 175 228 291 351 413 493 575 671
VS T3	4.6.6.6_{2}.6.8_{2}
CS T4	1 4 8 18 35 60 95 130 169 226 286 344 406 471 547 642
VS T4	3.6_{2}.4.7.4.7
CS T5	1 4 12 22 42 70 96 131 176 233 295 362 429 484 567 672
VS T5	6.6_{2}.6.6_{2}.6.9_{2}
CS T6	1 4 10 22 41 64 95 136 181 228 277 337 414 492 575 656
VS T6	4.6_{2}.4.7.8.8

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_277474064_bgbmin.cif
# energy = 0.409624
#FD = 22.29 T-atoms/1000 Angstroms^3

_cell_length_a           19.6581
_cell_length_b           19.6581
_cell_length_c           14.4777
_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 0.46605 0.38037 0.00000
O O_11_1 0.43922 0.43922 0.00000
O O_11_2 0.56190 0.43810 -0.02826
O O_12_1 0.44874 0.33993 0.09553
O O_13_1 0.33396 0.39744 0.08121
Si Si2 0.51036 0.32752 0.14813
O O_22_1 0.47697 0.30338 0.25000
O O_22_2 0.59304 0.40696 0.15066
O O_22_3 0.51977 0.25989 0.09739
Si Si3 0.30296 0.31365 0.14281
O O_33_1 0.33991 0.32865 0.25000
O O_34_1 0.21982 0.30284 0.15968
O O_35_1 0.29734 0.22452 0.09036
Si Si4 0.12647 0.25295 0.15626
O O_44_1 0.09730 0.19460 0.25000
O O_45_1 0.11424 0.22847 0.04831
Si Si5 0.25804 0.12902 0.05959
O O_56_1 0.17648 0.08824 0.10292
Si Si6 0.09358 0.04679 0.14222
O O_66_1 0.04285 0.08569 0.11078
O O_66_2 0.10175 0.05088 0.25000

_iza_sc_Energy_eV_TO2 = 0.409624

_iza_sc_FrameworkDensity = 22.289929

_iza_sc_avgTD10 = 1066.667

loop_
_iza_sc_CoordinationSequence
1 4 10 22 41 64 95 136 181 228 277 337 414 492 575 656 
1 4 9 18 35 64 105 148 187 228 280 343 411 488 578 680 
1 4 11 25 44 68 98 131 175 228 291 351 413 493 575 671 
1 4 10 24 43 64 94 135 178 225 280 348 415 485 576 666 
1 4 12 22 42 70 96 131 176 233 295 362 429 484 567 672 
1 4 8 18 35 60 95 130 169 226 286 344 406 471 547 642

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.7.8.8
4.4.4.7.6.8
4.6.6.6_{2}.6.8_{2}
4.6_{2}.4.6_{2}.7_{2}.10_{2}
6.6_{2}.6.6_{2}.6.9_{2}
3.6_{2}.4.7.4.7

#MMJT_TO_anneal_parms 48 19.658129791 14.477715373 0.466047792 0.380365208 0.000000519 0.510364235 0.327516652 0.148125094 0.302957191 0.313651506 0.142810319 0.252945227 0.156262184 0.129021544 0.059592128 0.046789750 0.142223925 0.439220116 0.438103858 -0.028258363 0.448739423 0.339932369 0.095525937 0.333961986 0.397441746 0.081213525 0.476974286 0.303379559 0.406962599 0.150655882 0.259886025 0.097390220 0.339907002 0.328650511 0.219824581 0.302839557 0.159684436 0.297341570 0.224518898 0.090360010 0.194596300 0.228474635 0.048306666 0.088237642 0.102916166 0.085690788 0.110778298 0.050876563 0.409624297
# Graph Descriptor
# 194
# 6
# 0 0 0 15 16 16 
# 15
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 34 1
# 1 37 1
# 2 26 2
# 2 0 3
# 2 0 4
# 3 16 3
# 3 7 4
# 4 0 5
# 5 1 5
# 5 18 5