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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_12625_bgbmin.cif
# energy = 0.061024
#FD = 17.66 T-atoms/1000 Angstroms^3

_cell_length_a           9.2856
_cell_length_b           21.5451
_cell_length_c           8.0190
_cell_angle_alpha        90.0000
_cell_angle_beta         145.6236
_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 0.23830 0.19355 0.35632
O O_11_1 0.00000 0.20227 1.00000
O O_11_2 0.50000 0.19364 0.50000
O O_11_3 0.25000 0.25000 0.50000
O O_12_1 0.21448 0.12741 0.43696
Si Si2 0.23602 0.06320 0.35195
O O_22_1 0.00000 0.06277 1.00000
O O_22_2 0.50000 0.06348 0.50000
O O_22_3 0.22209 0.00000 0.45197

_iza_sc_Energy_eV_TO2 = 0.061024

_iza_sc_FrameworkDensity = 17.663644

_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 9.285563023 21.545094579 8.019020403 2.541611282 0.238301621 0.193551471 0.356323394 0.236020835 0.063198443 0.351953958 0.202273632 0.193635234 0.214482423 0.127407016 0.436956745 0.062774666 0.063477533 0.222093327 0.451973804 0.061024297
# Graph Descriptor
# 12
# 2
# 0 0 
# 7
# 0 3 0
# 0 7 0
# 0 16 0
# 0 0 1
# 1 3 1
# 1 7 1
# 1 18 1

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12_2_12625 Dupes Run TOTOPOL

CIF file