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CIF file

# This CIF file was created by TO_anneal version 1.009

data_154_2_38291_bgbmin.cif
# energy = 0.953434
#FD = 32.37 T-atoms/1000 Angstroms^3

_cell_length_a           5.9401
_cell_length_b           5.9401
_cell_length_c           12.1324
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 32 2 1'
_symmetry_Int_Tables_number 154

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.69971 0.17994 0.07047
O O_11_1 0.56380 1.00000 0.16667
O O_12_1 0.99800 0.70139 0.03212
O O_12_2 0.47413 0.27981 0.07937
O O_12_3 1.00000 0.32396 0.12200
Si Si2 0.96456 0.72761 0.16665
O O_22_1 0.99998 1.00000 0.16667

_iza_sc_Energy_eV_TO2 = 0.953434

_iza_sc_FrameworkDensity = 32.368520

_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 5.940056066 12.132399127 0.699714111 0.179943265 0.070465746 0.964561944 0.727612783 0.166648851 0.563796232 0.997999464 0.701394764 0.032121144 0.474129490 0.279810273 0.079366750 0.999998443 0.323956656 0.122000608 0.999983927 0.953434394
# Graph Descriptor
# 154
# 2
# 0 0 
# 5
# 0 18 0
# 0 11 1
# 0 19 1
# 0 22 1
# 1 23 1

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154_2_38291 Dupes Run TOTOPOL

CIF file