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CIF file

# This CIF file was created by TO_anneal version 1.009

data_69_2_241_bgbmin.cif
# energy = 0.023864
#FD = 15.03 T-atoms/1000 Angstroms^3

_cell_length_a           19.0030
_cell_length_b           18.5534
_cell_length_c           9.0591
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F m m m'
_symmetry_Int_Tables_number 69

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18099 0.17897 0.33470
O O_11_1 0.25000 0.14737 0.25000
O O_11_2 0.15090 0.25000 0.25000
O O_11_3 0.20274 0.20090 0.50000
O O_12_1 0.12015 0.11749 0.35229
Si Si2 0.08120 0.08704 0.50000
O O_22_1 0.00000 0.11353 0.50000
O O_22_2 0.08392 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.023864

_iza_sc_FrameworkDensity = 15.028308

_iza_sc_avgTD10 = 759.000

loop_
_iza_sc_CoordinationSequence
1 4 9 17 30 53 72 94 123 159 197 231 278 333 381 427 
1 4 9 20 33 46 70 102 127 152 195 242 278 320 381 446

loop_
_iza_sc_VertexSymbols
3.4.6_{2}.8.6_{2}.8
3.4.8.8.8.8

#MMJT_TO_anneal_parms 17 19.003008839 18.553426036 9.059091611 0.180985779 0.178971985 0.334703970 0.081201616 0.087040670 0.147367377 0.150903614 0.202743708 0.200900789 0.120152236 0.117487360 0.352294131 0.113529436 0.083915302 0.023863627
# Graph Descriptor
# 69
# 2
# 0 16 
# 6
# 0 9 0
# 0 12 0
# 0 20 0
# 0 0 1
# 1 8 1
# 1 11 1

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69_2_241 Dupes Run TOTOPOL

CIF file