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191L_6_1957638

Structure Data

Name

191L_6_1957638

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

16.153

UC volume (Å³)

6686.134

avg. TD₁₀

147

Lattice Parameters

24.479

12.884

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 14 16 22 18 12 16 24 20 12 16 24 20 12
VS T1	4.5.5_{2}.6.5_{2}.6
CS T2	1 4 8 12 20 22 18 18 19 22 18 14 18 22 18 14
VS T2	3.5.3.5.5_{2}.0
CS T3	1 4 9 13 18 17 19 18 16 20 18 18 16 20 18 18
VS T3	3.6.5.5.5.5_{2}
CS T4	1 4 9 12 13 13 14 17 17 18 18 18 18 18 18 18
VS T4	4.5_{2}.4.6.4.8
CS T5	1 4 8 14 18 20 21 22 18 14 18 22 18 14 18 22
VS T5	3.8.3.8.5_{2}.0
CS T6	1 4 7 10 13 13 12 14 19 20 15 14 20 22 16 14
VS T6	4.4.4.4.4.8

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 1.021

data_191L_6_1957638_1D_bgbmin.cif
# energy = 0.999197
#FD = 16.15 T-atoms/1000 Angstroms^3

_cell_length_a           24.4788
_cell_length_b           24.4788
_cell_length_c           12.8844
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m m m'
_symmetry_Int_Tables_number 191

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.47048 0.06828 0.09233
O O_11_1 0.47096 0.11073 0.00000
O O_11_2 0.53015 0.06030 0.09592
O O_11_3 0.40708 0.00000 0.09545
O O_12_1 0.48124 0.10811 0.18144
Si Si2 0.48093 0.08247 0.28623
O O_22_1 0.55601 0.11202 0.30869
O O_22_2 0.44365 0.00000 0.27433
O O_23_1 0.44884 0.13109 0.32901
Si Si3 0.38048 0.07605 0.32556
O O_34_1 0.42314 0.06141 0.40146
O O_35_1 0.35747 0.05621 0.19651
O O_36_1 0.32190 0.06506 0.39545
Si Si4 0.46735 0.06778 0.50000
O O_44_1 0.45083 0.00000 0.50000
O O_44_2 0.54870 0.09740 0.50000
Si Si5 0.29152 0.00000 0.14590
O O_55_1 0.28466 0.00000 0.00000
O O_56_1 0.23489 0.00000 0.24425
Si Si6 0.25357 0.00000 0.38597
O O_66_1 0.21584 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.999197

_iza_sc_FrameworkDensity = 16.152860

_iza_sc_avgTD10 = 145.778

loop_
_iza_sc_CoordinationSequence
1 4 7 10 13 13 12 14 19 20 15 14 20 22 16 14 
1 4 9 12 13 13 14 17 17 18 18 18 18 18 18 18 
1 4 9 13 18 17 19 18 16 20 18 18 16 20 18 18 
1 4 11 14 16 22 18 12 16 24 20 12 16 24 20 12 
1 4 8 14 18 20 21 22 18 14 18 22 18 14 18 22 
1 4 8 12 20 22 18 18 19 22 18 14 18 22 18 14

loop_
_iza_sc_VertexSymbols
4.4.4.4.4.8
4.5_{2}.4.6.4.8
3.6.5.5.5.5_{2}
4.5.5_{2}.6.5_{2}.6
3.8.3.8.5_{2}.0
3.5.3.5.5_{2}.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.470482 0.068279 0.092333
EDGE 1 0.470482 0.068279 -0.092333
EDGE 1 0.597797 0.068279 0.092333
EDGE 1 0.402203 -0.068279 0.092333
EDGE 1 0.480927 0.082473 0.286231
ATOM 2 4 0.480927 0.082473 0.286231
EDGE 2 0.601546 0.082473 0.286231
EDGE 2 0.398454 -0.082473 0.286231
EDGE 2 0.380477 0.076053 0.325556
EDGE 2 0.470482 0.068279 0.092333
ATOM 3 4 0.380477 0.076053 0.325556
EDGE 3 0.467350 0.067784 0.500000
EDGE 3 0.291521 0.000000 0.145899
EDGE 3 0.253574 0.000000 0.385971
EDGE 3 0.480927 0.082473 0.286231
ATOM 4 4 0.467350 0.067784 0.500000
EDGE 4 0.399566 -0.067784 0.500000
EDGE 4 0.600434 0.067784 0.500000
EDGE 4 0.380477 0.076053 0.325556
EDGE 4 0.380477 0.076053 0.674444
ATOM 5 4 0.291521 0.000000 0.145899
EDGE 5 0.291521 0.000000 -0.145899
EDGE 5 0.253574 0.000000 0.385971
EDGE 5 0.380477 0.076053 0.325556
EDGE 5 0.304424 -0.076053 0.325556
ATOM 6 4 0.253574 0.000000 0.385971
EDGE 6 0.253574 0.000000 0.614029
EDGE 6 0.380477 0.076053 0.325556
EDGE 6 0.291521 0.000000 0.145899
EDGE 6 0.304424 -0.076053 0.325556

#MMJT_TO_anneal_parms 48 24.478822014 12.884354377 0.470481645 0.068278540 0.092332743 0.480927362 0.082473173 0.286230555 0.380477202 0.076053259 0.325555561 0.467349734 0.067783740 0.291520890 0.145899352 0.253573824 0.385970706 0.470958894 0.110732394 0.060301301 0.095918798 0.407078735 0.095447657 0.481235675 0.108112192 0.181441533 0.112017647 0.308689783 0.443645542 0.274333253 0.448839505 0.131090623 0.329009234 0.423135426 0.061406294 0.401464499 0.357471264 0.056212279 0.196505026 0.321899594 0.065061928 0.395446784 0.450830118 0.097398594 0.284658785 0.234892495 0.244249569 0.215835041 0.999197065
# Graph Descriptor
# 191
# 6
# 0 0 0 15 20 20 
# 15
# 0 33 0
# 0 46 0
# 0 49 0
# 0 0 1
# 1 46 1
# 1 49 1
# 1 0 2
# 2 0 3
# 2 0 4
# 2 0 5
# 3 12 3
# 3 22 3
# 4 11 4
# 4 0 5
# 5 12 5

CGD file

# This Systre file was created by TO_anneal version 1.021
CRYSTAL
  NAME 191L_6_1957638_1D_Tmin
  GROUP P6/mmm
  CELL 24.4788 24.4788 12.8844 90.0000 90.0000 120.0000

ATOM 1 4 0.470482 0.068279 0.092333
  EDGE 1 0.470482 0.068279 -0.092333
  EDGE 1 0.597797 0.068279 0.092333
  EDGE 1 0.402203 -0.068279 0.092333
  EDGE 1 0.480927 0.082473 0.286231

ATOM 2 4 0.480927 0.082473 0.286231
  EDGE 2 0.601546 0.082473 0.286231
  EDGE 2 0.398454 -0.082473 0.286231
  EDGE 2 0.380477 0.076053 0.325556
  EDGE 2 0.470482 0.068279 0.092333

ATOM 3 4 0.380477 0.076053 0.325556
  EDGE 3 0.467350 0.067784 0.500000
  EDGE 3 0.291521 0.000000 0.145899
  EDGE 3 0.253574 0.000000 0.385971
  EDGE 3 0.480927 0.082473 0.286231

ATOM 4 4 0.467350 0.067784 0.500000
  EDGE 4 0.399566 -0.067784 0.500000
  EDGE 4 0.600434 0.067784 0.500000
  EDGE 4 0.380477 0.076053 0.325556
  EDGE 4 0.380477 0.076053 0.674444

ATOM 5 4 0.291521 0.000000 0.145899
  EDGE 5 0.291521 0.000000 -0.145899
  EDGE 5 0.253574 0.000000 0.385971
  EDGE 5 0.380477 0.076053 0.325556
  EDGE 5 0.304424 -0.076053 0.325556

ATOM 6 4 0.253574 0.000000 0.385971
  EDGE 6 0.253574 0.000000 0.614029
  EDGE 6 0.380477 0.076053 0.325556
  EDGE 6 0.291521 0.000000 0.145899
  EDGE 6 0.304424 -0.076053 0.325556

END
# Coordination sequences
# 1: 1 4 7 10 13 13 12 14 19 20 15 14 20 22 16 14 
# 2: 1 4 9 12 13 13 14 17 17 18 18 18 18 18 18 18 
# 3: 1 4 9 13 18 17 19 18 16 20 18 18 16 20 18 18 
# 4: 1 4 11 14 16 22 18 12 16 24 20 12 16 24 20 12 
# 5: 1 4 8 14 18 20 21 22 18 14 18 22 18 14 18 22 
# 6: 1 4 8 12 20 22 18 18 19 22 18 14 18 22 18 14 
# Vertex symbols
# 1: 4.4.4.4.4.8
# 2: 4.5_{2}.4.6.4.8
# 3: 3.6.5.5.5.5_{2}
# 4: 4.5.5_{2}.6.5_{2}.6
# 5: 3.8.3.8.5_{2}.0
# 6: 3.5.3.5.5_{2}.0