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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_626122_bgbmin.cif
# energy = 0.317675
#FD = 21.29 T-atoms/1000 Angstroms^3

_cell_length_a           7.5491
_cell_length_b           11.8102
_cell_length_c           6.2203
_cell_angle_alpha        156.6143
_cell_angle_beta         91.7278
_cell_angle_gamma        100.2978
_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 0.09022 0.27573 0.29337
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.25168 0.22920 0.07200
O O_12_2 0.18100 0.65076 0.04247
O O_12_3 0.12454 0.84150 1.03690
Si Si2 0.28787 0.00005 0.51969
O O_22_1 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.317675

_iza_sc_FrameworkDensity = 21.288989

_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 7.549055361 11.810236388 6.220323149 2.733434953 1.600952956 1.750527120 0.090220098 0.275729393 0.293373629 0.287870955 0.000047638 0.519689590 0.251675903 0.229202219 0.071997949 0.180996832 0.650761814 0.042465065 0.124539623 0.841501604 1.036899331 0.317675336
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 2 1
# 0 4 1
# 0 9 1
# 1 19 1

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2_2_626122 Dupes Run TOTOPOL

CIF file