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CIF file

# This CIF file was created by TO_anneal version 1.009

data_145_2_11034_bgbmin.cif
# energy = 0.587709
#FD = 30.32 T-atoms/1000 Angstroms^3

_cell_length_a           5.8289
_cell_length_b           5.8289
_cell_length_c           6.7264
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 32'
_symmetry_Int_Tables_number 145

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25430 0.34652 0.00000
O O_12_1 0.54309 0.51154 0.00054
O O_12_2 0.88021 0.81770 0.22925
O O_12_3 0.39677 0.84093 0.23430
O O_12_4 0.25021 0.30643 0.23854
Si Si2 0.62302 0.78538 0.10885

_iza_sc_Energy_eV_TO2 = 0.587709

_iza_sc_FrameworkDensity = 30.315927

_iza_sc_avgTD10 = 1508.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 54 89 136 190 256 330 414 504 604 711 828 953 
1 4 10 24 54 89 136 190 256 330 414 504 604 711 828 953

loop_
_iza_sc_VertexSymbols
4.8.4.10_{30}.8.8_{2}
4.8.4.10_{30}.8.8_{2}

#MMJT_TO_anneal_parms 19 5.828858377 6.726401101 0.254300412 0.346518410 0.623021639 0.785382781 0.108850404 0.543085847 0.511544926 0.000541118 0.880210878 0.817698190 0.229254010 0.396773517 0.840929954 0.234301765 0.250205949 0.306426425 0.238538388 0.587709496
# Graph Descriptor
# 145
# 2
# 0 0 
# 4
# 0 0 1
# 0 12 1
# 0 13 1
# 0 20 1

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145_2_11034 Dupes Run TOTOPOL

CIF file