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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_28236_bgbmin.cif
# energy = 0.034978
#FD = 17.38 T-atoms/1000 Angstroms^3

_cell_length_a           21.4109
_cell_length_b           12.2104
_cell_length_c           14.5130
_cell_angle_alpha        90.0000
_cell_angle_beta         10.4826
_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 0.13248 0.13221 0.49978
O O_11_1 0.50000 0.18052 1.00000
O O_11_2 0.14606 0.00000 0.48142
O O_12_1 0.16471 0.17319 0.99930
O O_12_2 0.05408 0.17236 0.51018
Si Si2 0.50000 0.24980 0.50000

_iza_sc_Energy_eV_TO2 = 0.034978

_iza_sc_FrameworkDensity = 17.383530

_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 21.410927241 12.210375482 14.513046122 0.182955616 0.132480996 0.132207678 0.499784326 0.249804181 0.180516653 0.146061504 0.481424131 0.164711999 0.173187769 0.999303817 0.054081740 0.172364099 0.510175587 0.034978389
# Graph Descriptor
# 12
# 2
# 0 5 
# 4
# 0 6 0
# 0 18 0
# 0 5 1
# 0 16 1

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12_2_28236 Dupes Run TOTOPOL

CIF file