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CIF file

# This CIF file was created by TO_anneal version 1.006

data_12_2_27048_bgbmin.cif
# energy = 0.586066
#FD = 25.69 T-atoms/1000 Angstroms^3

_cell_length_a           11.8374
_cell_length_b           11.2420
_cell_length_c           6.7442
_cell_angle_alpha        90.0000
_cell_angle_beta         136.0611
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.19715 0.12076 0.00000
O O_11_1 0.25000 0.25000 1.00000
O O_11_2 0.30776 0.00000 0.18757
O O_12_1 0.17896 0.11483 0.73821
O O_12_2 0.00000 0.11780 0.19431
Si Si2 0.18275 0.12240 0.50312
O O_22_1 0.25000 0.25000 0.50000
O O_22_2 0.27363 0.00000 0.53998

_iza_sc_Energy_eV_TO2 = 0.586066

_iza_sc_FrameworkDensity = 25.691990

_iza_sc_avgTD10 = 787.000

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451

loop_
_iza_sc_VertexSymbols
4.8_{2}.4.8_{2}.4.8_{2}
4.8_{2}.4.8_{2}.4.8_{2}

#MMJT_TO_anneal_parms 20 11.837447427 11.242024918 6.744171523 2.374714507 0.197153559 0.120759918 0.000000974 0.182748188 0.122397757 0.503121270 0.307755979 0.187565668 0.178962785 0.114828573 0.738211851 0.000000153 0.117800638 0.194310441 0.273629907 0.539982183 0.586066415
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 15 0
# 0 18 0
# 0 2 1
# 0 3 1
# 1 16 1
# 1 18 1

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12_2_27048 Dupes Run TOTOPOL

CIF file