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CIF file

# This CIF file was created by TO_anneal version 1.006

data_12_2_12384_bgbmin.cif
# energy = 0.483971
#FD = 26.35 T-atoms/1000 Angstroms^3

_cell_length_a           9.1056
_cell_length_b           15.2639
_cell_length_c           7.2409
_cell_angle_alpha        90.0000
_cell_angle_beta         142.8928
_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 0.25039 0.22747 0.22255
O O_11_1 0.00000 0.17071 1.00000
O O_11_2 0.50000 0.17009 0.50000
O O_11_3 0.25000 0.25000 1.00000
O O_12_1 0.24791 0.18925 0.62112
Si Si2 0.24932 0.08390 0.64229
O O_22_1 0.00000 0.07937 0.50000
O O_22_2 0.50000 0.07949 1.00000
O O_22_3 0.24832 0.00000 0.48831

_iza_sc_Energy_eV_TO2 = 0.483971

_iza_sc_FrameworkDensity = 26.352091

_iza_sc_avgTD10 = 708.000

loop_
_iza_sc_CoordinationSequence
1 4 10 19 31 48 69 93 120 150 186 226 268 313 361 416 
1 4 8 14 25 42 63 84 110 148 186 214 250 310 371 408

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{2}
4.4.4.4.12_{2}.0

#MMJT_TO_anneal_parms 19 9.105563690 15.263908343 7.240906040 2.493949534 0.250385692 0.227469374 0.222547228 0.249324554 0.083902866 0.642292571 0.170706253 0.170088755 0.247906741 0.189246675 0.621115636 0.079374725 0.079487602 0.248318467 0.488308754 0.483970663
# Graph Descriptor
# 12
# 2
# 0 0 
# 7
# 0 3 0
# 0 7 0
# 0 15 0
# 0 16 1
# 1 4 1
# 1 8 1
# 1 18 1

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12_2_12384 Dupes Run TOTOPOL

CIF file