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CIF file

# This CIF file was created by TO_anneal version 1.009

data_15_2_196707_bgbmin.cif
# energy = 0.993658
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           13.6937
_cell_length_b           4.3442
_cell_length_c           10.3855
_cell_angle_alpha        90.0000
_cell_angle_beta         35.6450
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_Int_Tables_number 15

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20273 0.13596 0.22549
O O_11_1 0.27412 0.00024 0.28180
O O_12_1 0.04955 0.00053 0.30028
O O_12_2 0.33316 0.00020 0.00002
Si Si2 0.50000 0.21221 0.25000

_iza_sc_Energy_eV_TO2 = 0.993658

_iza_sc_FrameworkDensity = 33.329890

_iza_sc_avgTD10 = 958.333

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552 
1 4 10 24 40 64 90 120 160 200 244 300 354 412 484 552

loop_
_iza_sc_VertexSymbols
4.8_{6}.6.6.6.6
4.4.6_{2}.6_{2}.8_{2}.8_{2}

#MMJT_TO_anneal_parms 17 13.693710657 4.344185177 10.385492936 0.622122601 0.202728754 0.135959786 0.225486268 0.212213359 0.274117365 0.000238778 0.281804891 0.049545219 0.000528852 0.300278250 0.333161830 0.000195741 0.000019761 0.993657700
# Graph Descriptor
# 15
# 2
# 0 2 
# 3
# 0 7 0
# 0 4 1
# 0 13 1

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15_2_196707 Dupes Run TOTOPOL

CIF file