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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_651006_bgbmin.cif
# energy = 0.126836
#FD = 21.09 T-atoms/1000 Angstroms^3

_cell_length_a           15.1397
_cell_length_b           4.8612
_cell_length_c           12.8188
_cell_angle_alpha        150.2653
_cell_angle_beta         156.0451
_cell_angle_gamma        36.3950
_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 0.09838 0.60528 0.82923
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.29560 0.58827 0.12266
O O_12_2 0.20424 -0.07926 -0.04953
O O_12_3 0.10450 0.98538 0.22024
Si Si2 0.27765 0.52900 0.20843
O O_22_1 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.126836

_iza_sc_FrameworkDensity = 21.088151

_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 15.139703540 4.861173905 12.818825746 2.622623723 2.723501368 0.635211926 0.098376233 0.605277409 0.829225358 0.277646775 0.529002767 0.208431392 0.295600019 0.588271265 0.122663961 0.204243916 -0.079264413 -0.049534136 0.104501309 0.985379121 0.220244083 0.126835707
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 10 0
# 0 1 1
# 0 4 1
# 0 16 1
# 1 22 1

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2_2_651006 Dupes Run TOTOPOL

CIF file