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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_30255_bgbmin.cif
# energy = 0.015402
#FD = 21.82 T-atoms/1000 Angstroms^3

_cell_length_a           8.8830
_cell_length_b           10.3800
_cell_length_c           10.4973
_cell_angle_alpha        90.0000
_cell_angle_beta         145.3790
_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 0.04275 0.14284 0.30580
O O_11_1 0.25000 0.25000 0.50000
O O_11_2 0.15834 0.00000 0.41574
O O_12_1 0.23750 0.16018 0.81626
O O_12_2 0.00001 0.15801 0.12444
Si Si2 0.50000 0.25000 1.00000

_iza_sc_Energy_eV_TO2 = 0.015402

_iza_sc_FrameworkDensity = 21.821474

_iza_sc_avgTD10 = 988.333

loop_
_iza_sc_CoordinationSequence
1 4 11 24 42 65 93 125 163 207 255 308 366 429 498 572 
1 4 10 24 42 64 90 126 166 206 252 306 368 432 496 568

loop_
_iza_sc_VertexSymbols
4.8_{8}.6.6.6.6
4.4.6.6.6.6

#MMJT_TO_anneal_parms 16 8.883001987 10.380039812 10.497326993 2.537341961 0.042752307 0.142837890 0.305797266 0.249999432 0.158342014 0.415743572 0.237498791 0.160176691 0.816257755 0.000009113 0.158010861 0.124435422 0.015401846
# Graph Descriptor
# 12
# 2
# 0 6 
# 4
# 0 16 0
# 0 18 0
# 0 4 1
# 0 16 1

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12_2_30255 Dupes Run TOTOPOL

CIF file