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CIF file

# This CIF file was created by TO_anneal version 1.007

data_152a_1_10_bgbmin.cif
# energy = 0.008277
#FD = 22.24 T-atoms/1000 Angstroms^3

_cell_length_a           6.8715
_cell_length_b           6.8715
_cell_length_c           6.5967
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 31 2 1'
_symmetry_Int_Tables_number 152

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.45997 0.24122 0.36553
O O_11_1 0.55572 0.35383 0.14610
O O_11_2 0.40529 0.40529 0.50000
O O_11_3 0.23354 0.00000 0.33333

_iza_sc_Energy_eV_TO2 = 0.008277

_iza_sc_FrameworkDensity = 22.243002

_iza_sc_avgTD10 = 1089.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 44 72 104 138 178 228 282 340 402 472 550 632

loop_
_iza_sc_VertexSymbols
5.5.5.5.5.8_{4}

#MMJT_TO_anneal_parms 10 6.871493608 6.596672412 0.459965221 0.241221619 0.365534887 0.555723273 0.353830005 0.146097044 0.405286658 0.233536087 0.008277298
# Graph Descriptor
# 152
# 1
# 0 
# 3
# 0 5 0
# 0 12 0
# 0 14 0

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152a_1_10 Dupes Run TOTOPOL

CIF file