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CIF file

# This CIF file was created by TO_anneal version 1.007

data_151a_1_20_bgbmin.cif
# energy = 0.846592
#FD = 32.20 T-atoms/1000 Angstroms^3

_cell_length_a           5.6294
_cell_length_b           5.6294
_cell_length_c           6.7895
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 31 1 2'
_symmetry_Int_Tables_number 151

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22570 0.25381 0.36374
O O_11_1 0.24106 0.19110 0.82083
O O_11_2 0.41478 0.58522 0.33333
O O_11_3 0.42668 0.21334 0.50000

_iza_sc_Energy_eV_TO2 = 0.846592

_iza_sc_FrameworkDensity = 32.199958

_iza_sc_avgTD10 = 1415.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 54 89 130 182 239 305 377 462 551 649 753 870

loop_
_iza_sc_VertexSymbols
4.8.4.8.8_{2}.9_{9}

#MMJT_TO_anneal_parms 10 5.629410044 6.789527458 0.225702601 0.253809970 0.363740392 0.241060781 0.191104793 0.820825938 0.585221612 0.213337760 0.846592300
# Graph Descriptor
# 151
# 1
# 0 
# 3
# 0 3 0
# 0 17 0
# 0 24 0

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151a_1_20 Dupes Run TOTOPOL

CIF file