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CIF file

# This CIF file was created by TO_anneal version 1.009

data_67_2_1057_bgbmin.cif
# energy = 0.027919
#FD = 19.20 T-atoms/1000 Angstroms^3

_cell_length_a           8.6136
_cell_length_b           14.7684
_cell_length_c           9.8246
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m m e'
_symmetry_Int_Tables_number 67

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18745 0.10282 0.14086
O O_11_1 0.25000 0.00000 0.15351
O O_11_2 0.25000 0.14704 0.00000
O O_11_3 0.00000 0.10269 0.14084
O O_12_1 0.24935 0.16009 0.26890
Si Si2 0.31228 0.25000 0.34482
O O_22_1 0.50000 0.25000 0.34447
O O_22_2 0.25000 0.25000 0.50000

_iza_sc_Energy_eV_TO2 = 0.027919

_iza_sc_FrameworkDensity = 19.203277

_iza_sc_avgTD10 = 960.333

loop_
_iza_sc_CoordinationSequence
1 4 11 22 40 64 92 121 157 200 248 297 351 414 484 555 
1 4 12 25 42 61 88 122 160 200 246 299 358 417 480 550

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{3}.6_{2}.6_{3}
6.6_{2}.6.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 16 8.613633084 14.768375315 9.824643456 0.187452734 0.102817611 0.140856495 0.312276899 0.344822809 0.153506454 0.147037247 0.102694743 0.140840857 0.249346787 0.160090408 0.268904635 0.344474235 0.027918978
# Graph Descriptor
# 67
# 2
# 0 14 
# 6
# 0 3 0
# 0 4 0
# 0 25 0
# 0 0 1
# 1 2 1
# 1 5 1

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67_2_1057 Dupes Run TOTOPOL

CIF file