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CIF file

# This CIF file was created by TO_anneal version 1.007

data_181a_1_970_bgbmin.cif
# energy = 2.912527
#FD = 31.47 T-atoms/1000 Angstroms^3

_cell_length_a           8.0853
_cell_length_b           8.0853
_cell_length_c           6.7348
_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 0.44743 0.18001 0.57355
O O_11_1 0.50000 0.00000 0.67087
O O_11_2 0.59041 0.18082 1.00000
O O_11_3 0.63617 0.27235 0.50000
O O_11_4 0.33106 0.16553 0.33333

_iza_sc_Energy_eV_TO2 = 2.912527

_iza_sc_FrameworkDensity = 31.472393

_iza_sc_avgTD10 = 884.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 52 82 115 147 187 237 290 342 404 476 547

loop_
_iza_sc_VertexSymbols
4.8.4.8.4.8_{2}

#MMJT_TO_anneal_parms 9 8.085319383 6.734827777 0.447432965 0.180009820 0.573547939 0.670866874 0.180818461 0.272347616 0.165527943 2.912527299
# Graph Descriptor
# 181
# 1
# 0 
# 4
# 0 14 0
# 0 31 0
# 0 36 0
# 0 38 0

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181a_1_970 Dupes Run TOTOPOL

CIF file