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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_29855_bgbmin.cif
# energy = 0.001418
#FD = 20.51 T-atoms/1000 Angstroms^3

_cell_length_a           8.1721
_cell_length_b           11.8239
_cell_length_c           6.9506
_cell_angle_alpha        90.0000
_cell_angle_beta         60.5925
_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 0.32602 0.12934 0.72818
O O_11_1 0.50000 0.17599 0.50000
O O_11_2 0.27984 0.00000 0.69394
O O_12_1 0.38084 0.13417 0.92275
O O_12_2 0.14270 0.20741 0.79559
Si Si2 0.50000 0.21341 1.00000

_iza_sc_Energy_eV_TO2 = 0.001418

_iza_sc_FrameworkDensity = 20.510422

_iza_sc_avgTD10 = 791.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 52 74 100 130 164 202 244 290 340 394 452 
1 4 10 20 34 52 74 100 130 164 202 244 290 340 394 452

loop_
_iza_sc_VertexSymbols
4.4.6.6.6.6
4.4.6.6.6.6

#MMJT_TO_anneal_parms 17 8.172067824 11.823882318 6.950592255 1.057538898 0.326019960 0.129338638 0.728175159 0.213413872 0.175990237 0.279842186 0.693943994 0.380842345 0.134165137 0.922751240 0.142695070 0.207410924 0.795589296 0.001418035
# Graph Descriptor
# 12
# 2
# 0 6 
# 4
# 0 7 0
# 0 18 0
# 0 0 1
# 0 17 1

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12_2_29855 Dupes Run TOTOPOL

CIF file