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CIF file

# This CIF file was created by TO_anneal version 1.007

data_50-2_1_50_bgbmin.cif
# energy = 0.715954
#FD = 27.97 T-atoms/1000 Angstroms^3

_cell_length_a           8.5930
_cell_length_b           9.0221
_cell_length_c           3.6893
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P b a n'
_symmetry_Int_Tables_number 50
_space_group.IT_coordinate_system_code '2abc'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11984 0.09234 0.22200
O O_11_1 0.25000 0.00000 0.00000
O O_11_2 0.25000 0.12021 0.50000
O O_11_3 0.06370 0.25000 0.00000
O O_11_4 0.00000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.715954

_iza_sc_FrameworkDensity = 27.970173

_iza_sc_avgTD10 = 1380.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 47 82 129 177 229 297 379 452 534 640 749 853

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.10

#MMJT_TO_anneal_parms 9 8.592973453 9.022066322 3.689311730 0.119838958 0.092341592 0.222004219 0.000000003 0.120211091 0.063696647 0.715953509
# Graph Descriptor
# 50-2
# 1
# 0 
# 4
# 0 5 0
# 0 6 0
# 0 11 0
# 0 16 0

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50-2_1_50 Dupes Run TOTOPOL

CIF file