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CIF file

# This CIF file was created by TO_anneal version 1.007

data_181a_1_1918_bgbmin.cif
# energy = 0.403015
#FD = 20.15 T-atoms/1000 Angstroms^3

_cell_length_a           12.4835
_cell_length_b           12.4835
_cell_length_c           4.4133
_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 0.43114 0.08610 0.81426
O O_11_1 0.39699 0.00000 0.50000
O O_11_2 0.31036 0.00000 1.00000
O O_11_3 0.55691 0.11382 1.00000
O O_11_4 0.42972 0.21486 0.83333

_iza_sc_Energy_eV_TO2 = 0.403015

_iza_sc_FrameworkDensity = 20.147421

_iza_sc_avgTD10 = 1041.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 64 97 133 175 219 272 332 393 458 529 612

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.8_{9}

#MMJT_TO_anneal_parms 9 12.483451406 4.413283194 0.431144574 0.086098885 0.814260406 0.396986203 0.310362697 0.113820640 0.214861093 0.403014789
# Graph Descriptor
# 181
# 1
# 0 
# 4
# 0 24 0
# 0 25 0
# 0 37 0
# 0 39 0

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181a_1_1918 Dupes Run TOTOPOL

CIF file