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191L_6_965600

Structure Data

Name

191L_6_965600

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

11.248

UC volume (Å³)

11734.887

avg. TD₁₀

106

Lattice Parameters

25.397

21.009

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 7 9 9 12 16 11 7 14 15 8 7 14 15 8
VS T1	3.4.3.6.6.6_{2}
CS T2	1 4 7 12 12 14 14 9 11 13 10 9 10 16 13 6
VS T2	3.3.6.6_{3}.6_{2}.0
CS T3	1 4 7 8 7 9 14 13 9 10 16 13 6 11 13 10
VS T3	3.4.4.6_{3}.6.6_{2}
CS T4	1 4 9 14 14 10 12 15 9 5 9 14 14 10 12 15
VS T4	3.4.6.0.6.0
CS T5	1 4 8 11 12 14 13 9 10 16 13 6 11 13 10 9
VS T5	3.6.3.6_{2}.6.6_{2}
CS T6	1 4 9 14 13 8 9 14 14 10 12 15 9 5 9 14
VS T6	4.6_{2}.4.6_{2}.4.0

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_965600_1D_bgbmin.cif
# energy = 0.999949
#FD = 11.25 T-atoms/1000 Angstroms^3

_cell_length_a           25.3966
_cell_length_b           25.3966
_cell_length_c           21.0086
_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 0.47561 0.07443 0.07170
O O_11_1 0.47296 0.09477 0.00000
O O_11_2 0.54712 0.09423 0.08602
O O_11_3 0.43212 0.00000 0.07606
O O_12_1 0.44651 0.11056 0.11706
Si Si2 0.45703 0.11295 0.19390
O O_23_1 0.48361 0.06746 0.19157
O O_24_1 0.50908 0.18329 0.22451
O O_25_1 0.39512 0.07965 0.24350
Si Si3 0.47799 0.05660 0.26132
O O_33_1 0.52671 0.05342 0.29813
O O_33_2 0.41544 0.00000 0.27895
O O_34_1 0.49895 0.11458 0.28658
Si Si4 0.52043 0.17352 0.30204
O O_44_1 0.59368 0.18736 0.32215
O O_45_1 0.44998 0.14539 0.35078
Si Si5 0.39768 0.06666 0.32912
O O_55_1 0.33196 0.00000 0.35380
O O_56_1 0.44363 0.05637 0.38274
Si Si6 0.43644 0.00000 0.42511
O O_66_1 0.50000 0.00000 0.42507
O O_66_2 0.41544 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.999949

_iza_sc_FrameworkDensity = 11.248463

_iza_sc_avgTD10 = 105.455

loop_
_iza_sc_CoordinationSequence
1 4 9 14 13 8 9 14 14 10 12 15 9 5 9 14 
1 4 8 11 12 14 13 9 10 16 13 6 11 13 10 9 
1 4 7 8 7 9 14 13 9 10 16 13 6 11 13 10 
1 4 7 9 9 12 16 11 7 14 15 8 7 14 15 8 
1 4 7 12 12 14 14 9 11 13 10 9 10 16 13 6 
1 4 9 14 14 10 12 15 9 5 9 14 14 10 12 15

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.6_{2}.4.0
3.6.3.6_{2}.6.6_{2}
3.4.4.6_{3}.6.6_{2}
3.4.3.6.6.6_{2}
3.3.6.6_{3}.6_{2}.0
3.4.6.0.6.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.475606 0.074426 0.071697
EDGE 1 0.475606 0.074426 -0.071697
EDGE 1 0.598820 0.074426 0.071697
EDGE 1 0.401180 -0.074426 0.071697
EDGE 1 0.457032 0.112952 0.193901
ATOM 2 4 0.457032 0.112952 0.193901
EDGE 2 0.477987 0.056597 0.261317
EDGE 2 0.520427 0.173520 0.302045
EDGE 2 0.397676 0.066663 0.329123
EDGE 2 0.475606 0.074426 0.071697
ATOM 3 4 0.477987 0.056597 0.261317
EDGE 3 0.578609 0.056597 0.261317
EDGE 3 0.421391 -0.056597 0.261317
EDGE 3 0.520427 0.173520 0.302045
EDGE 3 0.457032 0.112952 0.193901
ATOM 4 4 0.520427 0.173520 0.302045
EDGE 4 0.653093 0.173520 0.302045
EDGE 4 0.397676 0.066663 0.329123
EDGE 4 0.457032 0.112952 0.193901
EDGE 4 0.477987 0.056597 0.261317
ATOM 5 4 0.397676 0.066663 0.329123
EDGE 5 0.331012 -0.066663 0.329123
EDGE 5 0.436442 0.000000 0.425107
EDGE 5 0.457032 0.112952 0.193901
EDGE 5 0.520427 0.173520 0.302045
ATOM 6 4 0.436442 0.000000 0.425107
EDGE 6 0.563558 0.000000 0.425107
EDGE 6 0.436442 0.000000 0.574893
EDGE 6 0.397676 0.066663 0.329123
EDGE 6 0.331012 -0.066663 0.329123

#MMJT_TO_anneal_parms 56 25.396626571 21.008645054 0.475606363 0.074426135 0.071696922 0.457032195 0.112952195 0.193900618 0.477987326 0.056596655 0.261317208 0.520426858 0.173519748 0.302044626 0.397675747 0.066663292 0.329123244 0.436442185 0.425106516 0.472955385 0.094773664 0.094230914 0.086018413 0.432120647 0.076058064 0.446511423 0.110556621 0.117064953 0.483614985 0.067460522 0.191571768 0.509075098 0.183291186 0.224506123 0.395117346 0.079649473 0.243498793 0.053416621 0.298128303 0.415436010 0.278952406 0.498951337 0.114576767 0.286582908 0.187359708 0.322151965 0.449978352 0.145388483 0.350778821 0.331958685 0.353795389 0.443632323 0.056372075 0.382735625 0.425066742 0.415440023 0.999949309
# Graph Descriptor
# 191
# 6
# 0 0 0 0 0 20 
# 16
# 0 33 0
# 0 46 0
# 0 49 0
# 0 0 1
# 1 0 2
# 1 0 3
# 1 0 4
# 2 46 2
# 2 49 2
# 2 0 3
# 3 46 3
# 3 0 4
# 4 49 4
# 4 0 5
# 5 6 5
# 5 12 5

CGD file

# This Systre file was created by TO_anneal version 1.021
CRYSTAL
  NAME 191L_6_965600_1D_Tmin
  GROUP P6/mmm
  CELL 25.3966 25.3966 21.0086 90.0000 90.0000 120.0000

ATOM 1 4 0.475606 0.074426 0.071697
  EDGE 1 0.475606 0.074426 -0.071697
  EDGE 1 0.598820 0.074426 0.071697
  EDGE 1 0.401180 -0.074426 0.071697
  EDGE 1 0.457032 0.112952 0.193901

ATOM 2 4 0.457032 0.112952 0.193901
  EDGE 2 0.477987 0.056597 0.261317
  EDGE 2 0.520427 0.173520 0.302045
  EDGE 2 0.397676 0.066663 0.329123
  EDGE 2 0.475606 0.074426 0.071697

ATOM 3 4 0.477987 0.056597 0.261317
  EDGE 3 0.578609 0.056597 0.261317
  EDGE 3 0.421391 -0.056597 0.261317
  EDGE 3 0.520427 0.173520 0.302045
  EDGE 3 0.457032 0.112952 0.193901

ATOM 4 4 0.520427 0.173520 0.302045
  EDGE 4 0.653093 0.173520 0.302045
  EDGE 4 0.397676 0.066663 0.329123
  EDGE 4 0.457032 0.112952 0.193901
  EDGE 4 0.477987 0.056597 0.261317

ATOM 5 4 0.397676 0.066663 0.329123
  EDGE 5 0.331012 -0.066663 0.329123
  EDGE 5 0.436442 0.000000 0.425107
  EDGE 5 0.457032 0.112952 0.193901
  EDGE 5 0.520427 0.173520 0.302045

ATOM 6 4 0.436442 0.000000 0.425107
  EDGE 6 0.563558 0.000000 0.425107
  EDGE 6 0.436442 0.000000 0.574893
  EDGE 6 0.397676 0.066663 0.329123
  EDGE 6 0.331012 -0.066663 0.329123

END
# Coordination sequences
# 1: 1 4 9 14 13 8 9 14 14 10 12 15 9 5 9 14 
# 2: 1 4 8 11 12 14 13 9 10 16 13 6 11 13 10 9 
# 3: 1 4 7 8 7 9 14 13 9 10 16 13 6 11 13 10 
# 4: 1 4 7 9 9 12 16 11 7 14 15 8 7 14 15 8 
# 5: 1 4 7 12 12 14 14 9 11 13 10 9 10 16 13 6 
# 6: 1 4 9 14 14 10 12 15 9 5 9 14 14 10 12 15 
# Vertex symbols
# 1: 4.6_{2}.4.6_{2}.4.0
# 2: 3.6.3.6_{2}.6.6_{2}
# 3: 3.4.4.6_{3}.6.6_{2}
# 4: 3.4.3.6.6.6_{2}
# 5: 3.3.6.6_{3}.6_{2}.0
# 6: 3.4.6.0.6.0