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CIF file

# This CIF file was created by TO_anneal version 1.009

data_152_2_85277_bgbmin.cif
# energy = 0.675801
#FD = 31.20 T-atoms/1000 Angstroms^3

_cell_length_a           5.9619
_cell_length_b           5.9619
_cell_length_c           12.4935
_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 0.38159 0.09079 0.48835
O O_11_1 0.24427 0.24427 0.50000
O O_12_1 0.35149 0.05978 0.62175
O O_12_2 0.32927 0.16819 0.25340
O O_12_3 0.66646 0.33293 0.77080
Si Si2 0.35952 0.19490 0.73795
O O_22_1 0.24661 0.00000 0.83333

_iza_sc_Energy_eV_TO2 = 0.675801

_iza_sc_FrameworkDensity = 31.203395

_iza_sc_avgTD10 = 1390.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 43 78 120 172 238 310 393 483 585 691 809 933 
1 4 10 21 43 78 120 172 238 310 393 483 585 691 809 933

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.10_{18}.6_{2}.10_{3}
4.6_{2}.4.10_{18}.6_{2}.10_{3}

#MMJT_TO_anneal_parms 19 5.961873469 12.493475108 0.381585848 0.090790776 0.488347754 0.359517968 0.194902998 0.737947537 0.244273811 0.351486653 0.059779500 0.621751457 0.329271203 0.168189213 0.253397780 0.666463033 0.332927482 0.770803791 0.246605473 0.675800584
# Graph Descriptor
# 152
# 2
# 0 0 
# 5
# 0 12 0
# 0 0 1
# 0 8 1
# 0 10 1
# 1 15 1

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152_2_85277 Dupes Run TOTOPOL

CIF file