Viewer

CIF file

# This CIF file was created by TO_anneal version 1.006

data_105_2_35_bgbmin.cif
# energy = 0.523826
#FD = 21.49 T-atoms/1000 Angstroms^3

_cell_length_a           7.5436
_cell_length_b           7.5436
_cell_length_c           6.5426
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42 m c'
_symmetry_Int_Tables_number 105

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20682 0.50000 0.00000
O O_11_1 0.50000 0.00000 0.43502
O O_12_1 0.31554 0.31555 0.00004
O O_12_2 0.17879 0.50000 0.25000
Si Si2 0.50000 0.20681 0.00000
O O_22_1 0.50000 0.00000 0.06506

_iza_sc_Energy_eV_TO2 = 0.523826

_iza_sc_FrameworkDensity = 21.487290

_iza_sc_avgTD10 = 840.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482 
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8_{3}.6_{2}.8_{3}
4.4.6_{2}.8_{3}.6_{2}.8_{3}

#MMJT_TO_anneal_parms 12 7.543609013 6.542594451 0.206821185 0.206809907 0.000000001 0.435024374 0.315538743 0.315547641 0.000038516 0.178789774 0.250002542 0.065061650 0.523826466
# Graph Descriptor
# 105
# 2
# 6 8 
# 4
# 0 2 0
# 0 0 1
# 0 11 1
# 1 3 1

Viewer

105_2_35 Dupes Run TOTOPOL

CIF file