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191L_5_40319

Structure Data

Name

191L_5_40319

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

14.253

UC volume (Å³)

7577.168

avg. TD₁₀

188

Lattice Parameters

31.251

8.959

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 26 26 24 24 24 24 24 24 24 24 24 24
VS T1	4.7.4.8_{2}.4.8_{2}
CS T2	1 4 8 15 23 26 23 20 21 22 21 21 23 24 24 24
VS T2	3.4.4.7.6.8_{2}
CS T3	1 4 8 14 22 25 21 18 20 22 20 18 20 22 21 21
VS T3	3.4.4.8_{2}.6.8_{2}
CS T4	1 4 9 16 24 28 26 24 24 24 24 24 24 24 24 24
VS T4	4.4.4.7.6.8
CS T5	1 4 9 17 23 22 21 22 20 18 20 22 21 21 23 24
VS T5	3.4.7.8_{3}.8.8_{3}

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_5_40319_1D_bgbmin.cif
# energy = 0.999198
#FD = 14.25 T-atoms/1000 Angstroms^3

_cell_length_a           31.2506
_cell_length_b           31.2506
_cell_length_c           8.9590
_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 0.47253 0.06332 0.15061
O O_11_1 0.49808 0.07199 0.00000
O O_11_2 0.43601 0.00000 0.15979
O O_12_1 0.45768 0.10339 0.13701
O O_13_1 0.51068 0.09741 0.26921
Si Si2 0.44629 0.14302 0.16215
O O_22_1 0.44679 0.16732 0.00000
O O_23_1 0.49592 0.17776 0.26737
O O_24_1 0.38966 0.10570 0.23295
Si Si3 0.53304 0.15469 0.32204
O O_33_1 0.53167 0.15442 0.50000
O O_33_2 0.59215 0.18430 0.27108
Si Si4 0.38542 0.04955 0.19965
O O_44_1 0.38726 0.04423 0.00000
O O_44_2 0.33149 0.00000 0.23993
O O_45_1 0.42647 0.04930 0.35999
Si Si5 0.46554 0.05335 0.50000
O O_55_1 0.45153 0.00000 0.50000
O O_55_2 0.53186 0.06373 0.50000

_iza_sc_Energy_eV_TO2 = 0.999198

_iza_sc_FrameworkDensity = 14.253372

_iza_sc_avgTD10 = 187.111

loop_
_iza_sc_CoordinationSequence
1 4 8 14 22 25 21 18 20 22 20 18 20 22 21 21 
1 4 8 15 23 26 23 20 21 22 21 21 23 24 24 24 
1 4 9 17 23 22 21 22 20 18 20 22 21 21 23 24 
1 4 9 16 24 28 26 24 24 24 24 24 24 24 24 24 
1 4 9 18 26 26 24 24 24 24 24 24 24 24 24 24

loop_
_iza_sc_VertexSymbols
3.4.4.8_{2}.6.8_{2}
3.4.4.7.6.8_{2}
3.4.7.8_{3}.8.8_{3}
4.4.4.7.6.8
4.7.4.8_{2}.4.8_{2}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.472532 0.063322 0.150610
EDGE 1 0.472532 0.063322 -0.150610
EDGE 1 0.409210 -0.063322 0.150610
EDGE 1 0.446293 0.143024 0.162154
EDGE 1 0.533038 0.154687 0.322044
ATOM 2 4 0.446293 0.143024 0.162154
EDGE 2 0.446293 0.143024 -0.162154
EDGE 2 0.533038 0.154687 0.322044
EDGE 2 0.385425 0.049549 0.199646
EDGE 2 0.472532 0.063322 0.150610
ATOM 3 4 0.533038 0.154687 0.322044
EDGE 3 0.533038 0.154687 0.677956
EDGE 3 0.621650 0.154687 0.322044
EDGE 3 0.472532 0.063322 0.150610
EDGE 3 0.446293 0.143024 0.162154
ATOM 4 4 0.385425 0.049549 0.199646
EDGE 4 0.385425 0.049549 -0.199646
EDGE 4 0.335876 -0.049549 0.199646
EDGE 4 0.465539 0.053352 0.500000
EDGE 4 0.446293 0.143024 0.162154
ATOM 5 4 0.465539 0.053352 0.500000
EDGE 5 0.412186 -0.053352 0.500000
EDGE 5 0.587814 0.053352 0.500000
EDGE 5 0.385425 0.049549 0.199646
EDGE 5 0.385425 0.049549 0.800354

#MMJT_TO_anneal_parms 47 31.250636930 8.958963428 0.472532029 0.063322409 0.150610401 0.446292667 0.143024290 0.162154322 0.533037788 0.154687339 0.322044273 0.385424549 0.049548836 0.199646478 0.465538743 0.053352370 0.498084455 0.071991189 0.436007994 0.159793073 0.457682455 0.103391658 0.137008404 0.510681889 0.097410251 0.269214661 0.446792417 0.167318524 0.495917405 0.177760443 0.267367023 0.389661639 0.105704136 0.232950618 0.531667482 0.154423745 0.184299015 0.271081262 0.387256983 0.044228043 0.331493346 0.239934402 0.426467162 0.049303030 0.359989925 0.451532879 0.063726240 0.999198275
# Graph Descriptor
# 191
# 5
# 0 0 0 0 15 
# 14
# 0 33 0
# 0 49 0
# 0 0 1
# 0 0 2
# 1 33 1
# 1 0 2
# 1 0 3
# 2 34 2
# 2 46 2
# 3 33 3
# 3 49 3
# 3 0 4
# 4 12 4
# 4 22 4

CGD file

# This Systre file was created by TO_anneal version 1.021
CRYSTAL
  NAME 191L_5_40319_1D_Tmin
  GROUP P6/mmm
  CELL 31.2506 31.2506 8.9590 90.0000 90.0000 120.0000

ATOM 1 4 0.472532 0.063322 0.150610
  EDGE 1 0.472532 0.063322 -0.150610
  EDGE 1 0.409210 -0.063322 0.150610
  EDGE 1 0.446293 0.143024 0.162154
  EDGE 1 0.533038 0.154687 0.322044

ATOM 2 4 0.446293 0.143024 0.162154
  EDGE 2 0.446293 0.143024 -0.162154
  EDGE 2 0.533038 0.154687 0.322044
  EDGE 2 0.385425 0.049549 0.199646
  EDGE 2 0.472532 0.063322 0.150610

ATOM 3 4 0.533038 0.154687 0.322044
  EDGE 3 0.533038 0.154687 0.677956
  EDGE 3 0.621650 0.154687 0.322044
  EDGE 3 0.472532 0.063322 0.150610
  EDGE 3 0.446293 0.143024 0.162154

ATOM 4 4 0.385425 0.049549 0.199646
  EDGE 4 0.385425 0.049549 -0.199646
  EDGE 4 0.335876 -0.049549 0.199646
  EDGE 4 0.465539 0.053352 0.500000
  EDGE 4 0.446293 0.143024 0.162154

ATOM 5 4 0.465539 0.053352 0.500000
  EDGE 5 0.412186 -0.053352 0.500000
  EDGE 5 0.587814 0.053352 0.500000
  EDGE 5 0.385425 0.049549 0.199646
  EDGE 5 0.385425 0.049549 0.800354

END
# Coordination sequences
# 1: 1 4 8 14 22 25 21 18 20 22 20 18 20 22 21 21 
# 2: 1 4 8 15 23 26 23 20 21 22 21 21 23 24 24 24 
# 3: 1 4 9 17 23 22 21 22 20 18 20 22 21 21 23 24 
# 4: 1 4 9 16 24 28 26 24 24 24 24 24 24 24 24 24 
# 5: 1 4 9 18 26 26 24 24 24 24 24 24 24 24 24 24 
# Vertex symbols
# 1: 3.4.4.8_{2}.6.8_{2}
# 2: 3.4.4.7.6.8_{2}
# 3: 3.4.7.8_{3}.8.8_{3}
# 4: 4.4.4.7.6.8
# 5: 4.7.4.8_{2}.4.8_{2}