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CIF file

# This CIF file was created by TO_anneal version 1.007

data_179a_1_776_bgbmin.cif
# energy = 1.839928
#FD = 32.25 T-atoms/1000 Angstroms^3

_cell_length_a           8.7435
_cell_length_b           8.7435
_cell_length_c           5.6195
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 65 2 2'
_symmetry_Int_Tables_number 179

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.41493 0.20747 0.70425
O O_11_1 0.37740 0.00000 1.00000
O O_11_2 0.61060 0.22119 0.75000
O O_11_3 0.34817 0.17408 0.41667
O O_11_4 0.28393 0.14196 0.91667

_iza_sc_Energy_eV_TO2 = 1.839928

_iza_sc_FrameworkDensity = 32.254163

_iza_sc_avgTD10 = 1465.000

loop_
_iza_sc_CoordinationSequence
1 4 12 28 50 82 128 181 244 325 410 489 588 708 824 933

loop_
_iza_sc_VertexSymbols
6.6_{2}.6.6_{3}.6_{2}.8_{5}

#MMJT_TO_anneal_parms 9 8.743465152 5.619499906 0.414933087 0.207466528 0.704247337 0.377402809 0.221194794 0.174083602 0.141964000 1.839928224
# Graph Descriptor
# 179
# 1
# 0 
# 4
# 0 20 0
# 0 33 0
# 0 34 0
# 0 35 0

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179a_1_776 Dupes Run TOTOPOL

CIF file