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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_27862_bgbmin.cif
# energy = 0.004503
#FD = 20.18 T-atoms/1000 Angstroms^3

_cell_length_a           12.1551
_cell_length_b           11.9033
_cell_length_c           18.2315
_cell_angle_alpha        90.0000
_cell_angle_beta         166.9743
_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 0.27369 0.13154 0.10674
O O_11_1 0.00000 0.18405 1.00000
O O_11_2 0.38808 0.00000 0.19566
O O_12_1 0.06815 0.14372 0.18724
O O_12_2 0.21707 0.19834 0.57639
Si Si2 0.50000 0.22262 0.50000

_iza_sc_Energy_eV_TO2 = 0.004503

_iza_sc_FrameworkDensity = 20.183668

_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 12.155142307 11.903318281 18.231535377 2.914251907 0.273693134 0.131536804 0.106735490 0.222624880 0.184052188 0.388078501 0.195655466 0.068152580 0.143720595 0.187241888 0.217071788 0.198344463 0.576391299 0.004503141
# Graph Descriptor
# 12
# 2
# 0 5 
# 4
# 0 3 0
# 0 18 0
# 0 3 1
# 0 21 1

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12_2_27862 Dupes Run TOTOPOL

CIF file