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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_627073_bgbmin.cif
# energy = 0.824152
#FD = 26.04 T-atoms/1000 Angstroms^3

_cell_length_a           8.4048
_cell_length_b           8.6350
_cell_length_c           4.8031
_cell_angle_alpha        134.5429
_cell_angle_beta         89.4426
_cell_angle_gamma        124.5331
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.23974 0.42541
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.20023 0.63428 0.82367
O O_12_2 -0.27734 0.00595 -0.01736
O O_12_3 -0.09828 0.13702 0.62053
Si Si2 0.32694 0.00001 0.35553
O O_22_1 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.824152

_iza_sc_FrameworkDensity = 26.035030

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 21 8.404771206 8.634974579 4.803070860 2.348216589 1.561068406 2.173512470 0.000001399 0.239736168 0.425405068 0.326936609 0.000005397 0.355527036 0.200226747 0.634276467 0.823673384 -0.277340407 0.005954877 -0.017356370 -0.098279828 0.137023918 0.620533963 0.824151950
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 4 1
# 0 9 1
# 0 10 1
# 1 19 1

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2_2_627073 Dupes Run TOTOPOL

CIF file