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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_17339_bgbmin.cif
# energy = 0.018190
#FD = 17.71 T-atoms/1000 Angstroms^3

_cell_length_a           9.9768
_cell_length_b           9.8940
_cell_length_c           9.1503
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0152
_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 0.14278 0.15469 0.08286
O O_11_1 0.00000 0.16359 1.00000
O O_11_2 0.25000 0.25000 1.00000
O O_11_3 0.19582 0.00000 0.08188
O O_12_1 0.12540 0.20579 0.24998
Si Si2 0.14271 0.15467 0.41706
O O_22_1 0.00000 0.16330 0.50000
O O_22_2 0.25000 0.25000 0.50000
O O_22_3 0.19601 0.00000 0.41808

_iza_sc_Energy_eV_TO2 = 0.018190

_iza_sc_FrameworkDensity = 17.714286

_iza_sc_avgTD10 = 864.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497 
1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{3}
4.6.4.6.6.8_{3}

#MMJT_TO_anneal_parms 19 9.976793686 9.893991934 9.150267955 1.571060914 0.142780605 0.154689055 0.082860859 0.142705430 0.154674533 0.417063828 0.163592994 0.195818893 0.081882595 0.125395567 0.205793882 0.249984100 0.163303430 0.196011547 0.418081605 0.018190201
# Graph Descriptor
# 12
# 2
# 0 0 
# 7
# 0 3 0
# 0 15 0
# 0 18 0
# 0 0 1
# 1 4 1
# 1 16 1
# 1 18 1

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12_2_17339 Dupes Run TOTOPOL

CIF file