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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_627415_bgbmin.cif
# energy = 0.761707
#FD = 29.87 T-atoms/1000 Angstroms^3

_cell_length_a           16.3500
_cell_length_b           8.3682
_cell_length_c           5.9741
_cell_angle_alpha        38.1986
_cell_angle_beta         143.5303
_cell_angle_gamma        163.9480
_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 0.21834 0.58119 0.00133
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.39468 0.09810 0.66664
O O_12_2 -0.01940 0.56588 0.10381
O O_12_3 0.51794 0.96942 0.36527
Si Si2 0.33179 0.05480 0.31634
O O_22_1 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.761707

_iza_sc_FrameworkDensity = 29.869358

_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 16.349966166 8.368249028 5.974065073 0.666691875 2.505076419 2.861432677 0.218335960 0.581190569 0.001328361 0.331793428 0.054803578 0.316341393 0.394676872 0.098097489 0.666639518 -0.019398723 0.565880982 0.103809153 0.517937871 0.969416577 0.365267150 0.761706599
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 5 1
# 0 9 1
# 0 22 1
# 1 21 1

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2_2_627415 Dupes Run TOTOPOL

CIF file