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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_18386_bgbmin.cif
# energy = 0.730007
#FD = 27.84 T-atoms/1000 Angstroms^3

_cell_length_a           6.0609
_cell_length_b           15.3900
_cell_length_c           6.7825
_cell_angle_alpha        90.0000
_cell_angle_beta         114.7065
_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 0.25179 0.14427 0.00000
O O_11_1 0.00000 0.10902 1.00000
O O_11_2 0.25000 0.25000 1.00000
O O_12_1 0.18384 0.13895 0.73358
O O_12_2 0.49997 0.09141 0.81727
Si Si2 0.31627 0.09862 0.58953
O O_22_1 0.50000 0.15029 0.50000
O O_22_2 0.23634 0.00000 0.49860

_iza_sc_Energy_eV_TO2 = 0.730007

_iza_sc_FrameworkDensity = 27.838624

_iza_sc_avgTD10 = 932.000

loop_
_iza_sc_CoordinationSequence
1 4 11 21 39 60 89 118 153 195 240 293 341 403 474 539 
1 4 10 23 41 60 87 121 154 192 240 292 348 407 465 536

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.8_{3}.5.8_{3}
4.4.6_{2}.8_{2}.6_{2}.8_{2}

#MMJT_TO_anneal_parms 20 6.060891750 15.390032226 6.782500339 2.002005313 0.251787702 0.144267666 0.000000689 0.316270103 0.098619063 0.589528757 0.109018360 0.183842540 0.138946100 0.733581544 0.499970866 0.091411031 0.817265357 0.150288472 0.236336814 0.498596029 0.730007166
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 3 0
# 0 15 0
# 0 2 1
# 0 7 1
# 1 7 1
# 1 18 1

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12_2_18386 Dupes Run TOTOPOL

CIF file