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CIF file

# This CIF file was created by TO_anneal version 1.006

data_10_2_620_bgbmin.cif
# energy = 0.286167
#FD = 11.90 T-atoms/1000 Angstroms^3

_cell_length_a           10.7778
_cell_length_b           8.9317
_cell_length_c           14.6309
_cell_angle_alpha        90.0000
_cell_angle_beta         151.4945
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20255 0.16771 0.05873
O O_11_1 0.00000 0.13340 1.00000
O O_11_2 0.29949 0.00000 0.08415
O O_12_1 0.39332 0.26334 0.25021
O O_12_2 0.00040 0.26581 0.13398
Si Si2 0.29700 0.31920 0.29440
O O_22_1 0.50000 0.25268 0.50000
O O_22_2 0.30955 0.50000 0.30627

_iza_sc_Energy_eV_TO2 = 0.286167

_iza_sc_FrameworkDensity = 11.901826

_iza_sc_avgTD10 = 207.000

loop_
_iza_sc_CoordinationSequence
1 4 7 12 16 18 22 26 30 34 38 40 44 50 52 56 
1 4 8 11 14 19 23 26 30 33 37 42 45 48 52 56

loop_
_iza_sc_VertexSymbols
3.8_{2}.3.8_{2}.4.6_{2}
3.4.6_{2}.8_{2}.6_{2}.8_{2}

#MMJT_TO_anneal_parms 22 10.777816729 8.931708943 14.630888718 2.644076991 0.202549912 0.167705743 0.058725123 0.296995155 0.319202049 0.294400003 0.133397340 0.299489531 0.084147811 0.393322208 0.263337335 0.250207510 0.000397901 0.265812448 0.133981064 0.252675434 0.309550057 0.306272584 0.286167195
# Graph Descriptor
# 10
# 2
# 0 0 
# 6
# 0 3 0
# 0 21 0
# 0 0 1
# 0 3 1
# 1 7 1
# 1 24 1

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10_2_620 Dupes Run TOTOPOL

CIF file