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CIF file

# This CIF file was created by TO_anneal version 1.009

data_145_2_9760_bgbmin.cif
# energy = 0.802916
#FD = 32.28 T-atoms/1000 Angstroms^3

_cell_length_a           5.6568
_cell_length_b           5.6568
_cell_length_c           6.7084
_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 0.91503 0.56728 0.00000
O O_11_1 0.86065 0.29028 0.14351
O O_12_1 0.88030 0.76132 0.13649
O O_12_2 0.51503 0.75745 0.30360
Si Si2 0.65221 0.56736 0.27337
O O_22_1 0.42944 0.29081 0.12948

_iza_sc_Energy_eV_TO2 = 0.802916

_iza_sc_FrameworkDensity = 32.275152

_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 
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}
4.8.4.8.8_{2}.9_{9}

#MMJT_TO_anneal_parms 19 5.656764692 6.708355848 0.915026467 0.567280972 0.652205545 0.567358944 0.273373479 0.860649586 0.290282725 0.143508286 0.880301014 0.761320209 0.136490994 0.515029319 0.757452884 0.303604296 0.429438850 0.290810358 0.129477819 0.802915612
# Graph Descriptor
# 145
# 2
# 0 0 
# 4
# 0 12 0
# 0 0 1
# 0 17 1
# 1 12 1

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145_2_9760 Dupes Run TOTOPOL

CIF file