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CIF file

# This CIF file was created by TO_anneal version 1.009

data_20_2_18666_bgbmin.cif
# energy = 0.035278
#FD = 19.25 T-atoms/1000 Angstroms^3

_cell_length_a           8.6244
_cell_length_b           10.5435
_cell_length_c           9.1386
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2 2 21'
_symmetry_Int_Tables_number 20

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.06326 0.12610 0.08358
O O_11_1 0.00000 0.12596 0.25000
O O_11_2 0.00225 0.00000 0.00000
O O_12_1 0.24987 0.12764 0.08455
O O_12_2 0.49980 0.24996 0.00012
Si Si2 0.43649 0.12595 0.08367
O O_22_1 0.50000 0.12564 0.25000
O O_22_2 0.49747 0.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.035278

_iza_sc_FrameworkDensity = 19.254295

_iza_sc_avgTD10 = 969.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 63 91 123 160 202 249 301 358 420 487 559 
1 4 11 24 41 63 91 123 160 202 249 301 358 420 487 559

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 19 8.624438421 10.543469618 9.138564717 0.063259763 0.126100252 0.083581393 0.436489191 0.125946811 0.083665914 0.125964315 0.002249101 0.249872564 0.127637957 0.084545090 0.499801548 0.249960009 0.000123203 0.125644623 0.497470515 0.035277951
# Graph Descriptor
# 20
# 2
# 0 0 
# 6
# 0 15 0
# 0 19 0
# 0 0 1
# 0 25 1
# 1 16 1
# 1 19 1

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20_2_18666 Dupes Run TOTOPOL

CIF file