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57L_2_27795

Structure Data

Name

57L_2_27795

Type Code

n/a

Spacegroup

P b c m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

12.720

UC volume (Å³)

1257.904

avg. TD₁₀

303

Lattice Parameters

9.084

5.244

26.409

90.000

Topological Data

CS and VS

CS T1	1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87
VS T1	4.6.4.6.4.6

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_57L_2_27795_2D_bgbmin.cif
# energy = 0.009790
#FD = 12.72 T-atoms/1000 Angstroms^3

_cell_length_a           9.0838
_cell_length_b           5.2436
_cell_length_c           26.4089
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P b c m'
_symmetry_Int_Tables_number 57

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.08327 0.25002 0.06117
O O_11_1 0.08307 0.25000 0.00000
O O_11_2 -0.02028 0.47974 0.08168
O O_12_1 0.24998 0.29055 0.08159
Si Si2 0.41670 0.25010 0.06118
O O_22_1 0.41696 0.25000 0.00000
O O_22_2 0.52021 0.47988 0.08168

_iza_sc_Energy_eV_TO2 = 0.009790

_iza_sc_FrameworkDensity = 12.719513

_iza_sc_avgTD10 = 302.000

loop_
_iza_sc_CoordinationSequence
1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87 
1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6
4.6.4.6.4.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.083266 0.250024 0.061170
EDGE 1 0.083266 0.249976 -0.061170
EDGE 1 -0.083266 0.750024 0.061170
EDGE 1 0.416702 0.250096 0.061178
EDGE 1 -0.083266 -0.249976 0.061170
ATOM 2 4 0.416702 0.250096 0.061178
EDGE 2 0.416702 0.249904 -0.061178
EDGE 2 0.583298 0.750096 0.061178
EDGE 2 0.083266 0.250024 0.061170
EDGE 2 0.583298 -0.249904 0.061178

#MMJT_TO_anneal_parms 20 9.083820334 5.243607480 26.408929407 0.083265967 0.250024096 0.061170337 0.416701862 0.250095548 0.061177661 0.083074643 -0.020284680 0.479743685 0.081676771 0.249983142 0.290547690 0.081586284 0.416955528 0.520209180 0.479883099 0.081679610 0.009790046
# Graph Descriptor
# 57
# 2
# 0 0 
# 5
# 0 7 0
# 0 18 0
# 0 0 1
# 1 7 1
# 1 20 1

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57L_2_27795

CIF file

CGD file