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CIF file

# This CIF file was created by TO_anneal version 1.007

data_181a_1_1916_bgbmin.cif
# energy = 0.232209
#FD = 21.84 T-atoms/1000 Angstroms^3

_cell_length_a           12.1238
_cell_length_b           12.1238
_cell_length_c           4.3173
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 64 2 2'
_symmetry_Int_Tables_number 181

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.43022 0.08970 0.70228
O O_11_1 0.30350 0.00000 0.50000
O O_11_2 0.40035 0.00000 1.00000
O O_11_3 0.56129 0.12259 0.50000
O O_11_4 0.43486 0.21743 0.83333

_iza_sc_Energy_eV_TO2 = 0.232209

_iza_sc_FrameworkDensity = 21.835234

_iza_sc_avgTD10 = 1052.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 43 67 99 137 177 219 270 332 395 461 531 611

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.8_{2}

#MMJT_TO_anneal_parms 9 12.123839986 4.317301399 0.430216103 0.089704072 0.702284885 0.303504668 0.400351925 0.122588900 0.217428198 0.232209401
# Graph Descriptor
# 181
# 1
# 0 
# 4
# 0 24 0
# 0 25 0
# 0 36 0
# 0 39 0

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181a_1_1916 Dupes Run TOTOPOL

CIF file