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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_11173_bgbmin.cif
# energy = 0.755853
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.6902
_cell_length_b           22.2758
_cell_length_c           3.9285
_cell_angle_alpha        90.0000
_cell_angle_beta         105.4309
_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 0.27781 0.19302 0.22829
O O_11_1 0.00000 0.19049 1.00000
O O_11_2 0.50000 0.19231 1.00000
O O_11_3 0.25000 0.25000 0.50000
O O_12_1 0.27918 0.12749 0.39626
Si Si2 0.29189 0.06328 0.58828
O O_22_1 0.00000 0.06264 0.50000
O O_22_2 0.50000 0.06384 1.00000
O O_22_3 0.28412 0.00000 0.37087

_iza_sc_Energy_eV_TO2 = 0.755853

_iza_sc_FrameworkDensity = 33.333328

_iza_sc_avgTD10 = 1700.500

loop_
_iza_sc_CoordinationSequence
1 4 12 29 61 106 159 223 291 371 462 556 666 782 911 1050 
1 4 10 25 59 106 156 217 288 364 452 555 666 783 912 1046

loop_
_iza_sc_VertexSymbols
6.6.6.8_{2}.6_{2}.8
4.6.4.8.8.8_{2}

#MMJT_TO_anneal_parms 19 5.690207861 22.275787923 3.928480625 1.840115835 0.277808382 0.193015319 0.228289343 0.291886762 0.063278572 0.588282617 0.190485032 0.192313552 0.279175689 0.127488763 0.396260063 0.062638277 0.063843235 0.284119987 0.370867356 0.755852638
# Graph Descriptor
# 12
# 2
# 0 0 
# 7
# 0 3 0
# 0 6 0
# 0 16 0
# 0 0 1
# 1 4 1
# 1 8 1
# 1 18 1

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12_2_11173 Dupes Run TOTOPOL

CIF file