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CIF file

# This CIF file was created by TO_anneal version 1.007

data_230_1_41_bgbmin.cif
# energy = 0.436618
#FD = 27.00 T-atoms/1000 Angstroms^3

_cell_length_a           15.2635
_cell_length_b           15.2635
_cell_length_c           15.2635
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I a -3 d'
_symmetry_Int_Tables_number 230

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.02025 -0.08539 0.14127
O O_11_1 0.12500 -0.07695 0.17305
O O_11_2 -0.02564 -0.12500 0.22436
O O_11_3 -0.04597 -0.00297 0.13533

_iza_sc_Energy_eV_TO2 = 0.436618

_iza_sc_FrameworkDensity = 26.996664

_iza_sc_avgTD10 = 1199.000

loop_
_iza_sc_CoordinationSequence
1 4 10 23 47 79 113 152 200 253 317 384 451 532 620 711

loop_
_iza_sc_VertexSymbols
4.4.6.8_{4}.8_{4}.8_{4}

#MMJT_TO_anneal_parms 9 15.263485223 0.020252486 -0.085388934 0.141270945 0.173046977 0.224360532 -0.045966295 -0.002973039 0.135327183 0.436617727
# Graph Descriptor
# 230
# 1
# 0 
# 3
# 0 6 0
# 0 9 0
# 0 13 0

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230_1_41 Dupes Run TOTOPOL

CIF file