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CIF file

# This CIF file was created by TO_anneal version 1.009

data_15_2_201575_bgbmin.cif
# energy = 0.089208
#FD = 18.70 T-atoms/1000 Angstroms^3

_cell_length_a           22.3177
_cell_length_b           7.6614
_cell_length_c           5.1360
_cell_angle_alpha        90.0000
_cell_angle_beta         46.9335
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_Int_Tables_number 15

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17368 0.11958 0.27712
O O_11_1 0.25000 0.25000 0.00000
O O_11_2 0.32126 0.45736 0.44256
O O_12_1 0.41368 0.27414 0.50000
Si Si2 0.50000 0.37992 0.25000
O O_22_1 0.00000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.089208

_iza_sc_FrameworkDensity = 18.704177

_iza_sc_avgTD10 = 756.333

loop_
_iza_sc_CoordinationSequence
1 4 10 19 33 51 72 96 126 160 196 235 281 331 382 436 
1 4 8 16 30 48 66 92 128 158 182 230 294 330 354 430

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.10_{2}
4.4.4.4.10_{2}.0

#MMJT_TO_anneal_parms 14 22.317738478 7.661399180 5.136026131 0.819144748 0.173683623 0.119582029 0.277123018 0.379922472 0.321259807 0.457364694 0.442564151 0.413676151 0.274135658 0.499997746 0.089207954
# Graph Descriptor
# 15
# 2
# 0 2 
# 4
# 0 17 0
# 0 19 0
# 0 18 1
# 1 15 1

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15_2_201575 Dupes Run TOTOPOL

CIF file