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CIF file

# This CIF file was created by TO_anneal version 1.009

data_152_2_65926_bgbmin.cif
# energy = 0.385184
#FD = 22.63 T-atoms/1000 Angstroms^3

_cell_length_a           6.7624
_cell_length_b           6.7624
_cell_length_c           13.3917
_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 0.41906 0.18503 0.05155
O O_11_1 0.20346 0.20346 1.00000
O O_12_1 0.42152 0.19899 0.17196
O O_12_2 0.59041 0.21768 0.35042
O O_12_3 0.50094 0.00426 0.01401
Si Si2 0.40296 0.23130 0.29018
O O_22_1 0.16955 0.00000 0.33333

_iza_sc_Energy_eV_TO2 = 0.385184

_iza_sc_FrameworkDensity = 22.626478

_iza_sc_avgTD10 = 1269.000

loop_
_iza_sc_CoordinationSequence
1 4 11 23 46 76 113 163 212 273 347 427 510 596 703 813 
1 4 11 23 46 76 113 163 212 273 347 427 510 596 703 813

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.8.5.8_{2}
4.5_{2}.5.8.5.8_{2}

#MMJT_TO_anneal_parms 19 6.762376320 13.391677818 0.419059064 0.185031376 0.051554902 0.402956033 0.231304007 0.290181635 0.203460947 0.421518138 0.198989225 0.171958137 0.590412341 0.217676883 0.350418188 0.500939590 0.004262502 0.014008606 0.169545914 0.385184217
# Graph Descriptor
# 152
# 2
# 0 0 
# 5
# 0 11 0
# 0 0 1
# 0 10 1
# 0 18 1
# 1 14 1

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152_2_65926 Dupes Run TOTOPOL

CIF file