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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_26630_bgbmin.cif
# energy = 0.000531
#FD = 21.13 T-atoms/1000 Angstroms^3

_cell_length_a           19.1583
_cell_length_b           11.8133
_cell_length_c           4.9922
_cell_angle_alpha        90.0000
_cell_angle_beta         137.9076
_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 0.11515 0.24319 0.90609
O O_11_1 0.00000 0.19778 0.50000
O O_12_1 0.19906 0.14240 0.10139
O O_12_2 0.35454 0.15016 0.19645
O O_12_3 0.38394 0.21767 0.78013
Si Si2 0.32368 0.12763 0.41890
O O_22_1 0.35708 0.00000 0.59716

_iza_sc_Energy_eV_TO2 = 0.000531

_iza_sc_FrameworkDensity = 21.125524

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8
4.6.4.6.6.8

#MMJT_TO_anneal_parms 22 19.158326848 11.813348188 4.992225907 2.406941269 0.115145036 0.243188453 0.906089879 0.323675238 0.127627409 0.418901531 0.197783853 0.199058080 0.142403814 0.101390288 0.354540638 0.150159571 0.196448708 0.383941159 0.217673894 0.780127273 0.357083350 0.597155445 0.000531197
# Graph Descriptor
# 12
# 2
# 0 0 
# 5
# 0 4 0
# 0 1 1
# 0 16 1
# 0 17 1
# 1 18 1

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12_2_26630 Dupes Run TOTOPOL

CIF file