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CIF file

# This CIF file was created by TO_anneal version 1.009

data_112_2_41778_bgbmin.cif
# energy = 0.631794
#FD = 22.93 T-atoms/1000 Angstroms^3

_cell_length_a           7.4600
_cell_length_b           7.4600
_cell_length_c           12.5390
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 c'
_symmetry_Int_Tables_number 112

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20760 0.17918 0.00002
O O_11_1 0.20147 0.00001 0.05827
O O_12_1 0.25069 0.30219 0.09498
O O_12_2 0.15248 0.38634 0.42220
Si Si2 0.16436 0.44248 0.16718
O O_22_1 0.00000 0.34426 0.25000
O O_22_2 0.31809 0.50000 0.25000

_iza_sc_Energy_eV_TO2 = 0.631794

_iza_sc_FrameworkDensity = 22.928850

_iza_sc_avgTD10 = 1106.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 39 74 102 138 191 236 273 370 424 484 583 674 
1 4 11 22 45 67 103 150 172 236 310 320 431 525 527 670

loop_
_iza_sc_VertexSymbols
4.8.5_{2}.5_{2}.8_{2}.8_{2}
4.8.5.5.5.5

#MMJT_TO_anneal_parms 19 7.459987394 12.538960397 0.207600031 0.179181975 0.000017374 0.164364719 0.442484370 0.167178510 0.201467245 0.000012980 0.058270085 0.250690789 0.302189678 0.094977526 0.152476214 0.386335690 0.422198665 0.344258892 0.318089480 0.631794432
# Graph Descriptor
# 112
# 2
# 0 0 
# 5
# 0 5 0
# 0 0 1
# 0 11 1
# 1 13 1
# 1 16 1

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112_2_41778 Dupes Run TOTOPOL

CIF file