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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_627536_bgbmin.cif
# energy = 0.030439
#FD = 21.31 T-atoms/1000 Angstroms^3

_cell_length_a           27.2364
_cell_length_b           4.8920
_cell_length_c           9.6046
_cell_angle_alpha        138.1699
_cell_angle_beta         14.2705
_cell_angle_gamma        142.7897
_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 0.00012 0.44193 0.24342
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.23619 0.77519 0.79525
O O_12_2 -0.19218 1.25192 0.81906
O O_12_3 -0.07177 0.72492 0.43685
Si Si2 0.25391 0.07709 0.99998
O O_22_1 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.030439

_iza_sc_FrameworkDensity = 21.313167

_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 27.236362110 4.892023924 9.604580822 2.411520006 0.249067321 2.492150870 0.000122271 0.441925078 0.243418099 0.253912022 0.077087498 0.999982279 0.236194022 0.775193312 0.795251571 -0.192179869 1.251920441 0.819055664 -0.071766817 0.724923402 0.436848471 0.030439010
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 5 1
# 0 11 1
# 0 14 1
# 1 22 1

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2_2_627536 Dupes Run TOTOPOL

CIF file