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CIF file

# This CIF file was created by TO_anneal version 1.007

data_214_1_532_bgbmin.cif
# energy = 4.600888
#FD = 9.26 T-atoms/1000 Angstroms^3

_cell_length_a           17.3036
_cell_length_b           17.3036
_cell_length_c           17.3036
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 3 2'
_symmetry_Int_Tables_number 214

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 -0.33811 -0.05388 0.19612
O O_11_1 -0.27589 0.00000 0.25000
O O_11_2 -0.09841 -0.12500 -0.03341
O O_11_3 -0.20360 -0.12500 0.04640

_iza_sc_Energy_eV_TO2 = 4.600888

_iza_sc_FrameworkDensity = 9.264702

_iza_sc_avgTD10 = 416.000

loop_
_iza_sc_CoordinationSequence
1 4 9 14 16 24 32 48 64 96 108 114 140 174 204 240

loop_
_iza_sc_VertexSymbols
3.4.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 9 17.303604888 -0.338108236 -0.053882678 0.196117317 -0.275892878 -0.098412452 -0.125000000 -0.033407776 0.046404272 4.600888196
# Graph Descriptor
# 214
# 1
# 0 
# 3
# 0 4 0
# 0 7 0
# 0 33 0

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214_1_532 Dupes Run TOTOPOL

CIF file