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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_626090_bgbmin.cif
# energy = 0.076617
#FD = 21.55 T-atoms/1000 Angstroms^3

_cell_length_a           27.5438
_cell_length_b           7.0486
_cell_length_c           10.1090
_cell_angle_alpha        24.9968
_cell_angle_beta         161.3649
_cell_angle_gamma        162.7792
_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 0.25208 0.50514 0.28537
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.29227 0.09079 0.58982
O O_12_2 0.41201 0.92153 0.56177
O O_12_3 0.30715 0.99804 1.00452
Si Si2 0.49998 0.22635 0.00173
O O_22_1 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.076617

_iza_sc_FrameworkDensity = 21.546022

_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 27.543778544 7.048575883 10.108976631 0.436275834 2.816348585 2.841032632 0.252083712 0.505137681 0.285368980 0.499983325 0.226347882 0.001733652 0.292269590 0.090792026 0.589823698 0.412006889 0.921528622 0.561772957 0.307148112 0.998044922 1.004516968 0.076616727
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 1 1
# 0 22 1
# 0 24 1
# 1 18 1

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2_2_626090 Dupes Run TOTOPOL

CIF file