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CIF file

# This CIF file was created by TO_anneal version 1.007

data_211_1_2626_bgbmin.cif
# energy = 2.131518
#FD = 28.82 T-atoms/1000 Angstroms^3

_cell_length_a           11.8534
_cell_length_b           11.8534
_cell_length_c           11.8534
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 4 3 2'
_symmetry_Int_Tables_number 211

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.37400 0.37403 0.07028
O O_11_1 0.37529 0.12701 0.00001
O O_11_2 0.25000 0.37249 0.12751
O O_11_3 0.37249 0.25000 0.12751

_iza_sc_Energy_eV_TO2 = 2.131518

_iza_sc_FrameworkDensity = 28.821199

_iza_sc_avgTD10 = 1163.000

loop_
_iza_sc_CoordinationSequence
1 4 11 26 48 75 109 149 194 245 301 363 434 511 589 673

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.8_{2}.8_{2}

#MMJT_TO_anneal_parms 9 11.853403391 0.374000571 0.374026189 0.070278677 0.375286656 0.127010254 0.000008684 0.127509384 0.127513402 2.131517995
# Graph Descriptor
# 211
# 1
# 0 
# 3
# 0 40 0
# 0 51 0
# 0 66 0

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211_1_2626 Dupes Run TOTOPOL

CIF file