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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_626521_bgbmin.cif
# energy = 0.702489
#FD = 30.74 T-atoms/1000 Angstroms^3

_cell_length_a           13.4720
_cell_length_b           7.3915
_cell_length_c           4.5373
_cell_angle_alpha        54.1718
_cell_angle_beta         142.6550
_cell_angle_gamma        149.7724
_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 0.15825 0.02418 0.06277
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.32319 0.36992 -0.10586
O O_12_2 -0.04794 -0.34017 0.68755
O O_12_3 0.60376 0.89780 0.35027
Si Si2 0.38229 0.69314 0.75947
O O_22_1 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.702489

_iza_sc_FrameworkDensity = 30.738872

_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 13.471971025 7.391501457 4.537271762 0.945476179 2.489799289 2.614021431 0.158248720 0.024179819 0.062768017 0.382287866 0.693144284 0.759467915 0.323193423 0.369919484 -0.105861166 -0.047938892 -0.340171212 0.687545668 0.603761205 0.897798621 0.350270006 0.702488845
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 2 1
# 0 9 1
# 0 23 1
# 1 25 1

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2_2_626521 Dupes Run TOTOPOL

CIF file