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CIF file

# This CIF file was created by TO_anneal version 1.007

data_214_1_84_bgbmin.cif
# energy = 0.074607
#FD = 21.30 T-atoms/1000 Angstroms^3

_cell_length_a           13.1097
_cell_length_b           13.1097
_cell_length_c           13.1097
_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 -0.13500 0.02049 0.03326
O O_11_1 -0.26728 0.00000 0.25000
O O_11_2 -0.06205 -0.07313 0.06895
O O_11_3 -0.14618 0.10382 0.12500

_iza_sc_Energy_eV_TO2 = 0.074607

_iza_sc_FrameworkDensity = 21.304027

_iza_sc_avgTD10 = 1143.000

loop_
_iza_sc_CoordinationSequence
1 4 10 23 42 72 110 150 183 245 303 373 434 534 602 714

loop_
_iza_sc_VertexSymbols
3.6.6.6.8_{2}.12_{14}

#MMJT_TO_anneal_parms 9 13.109712876 -0.134999980 0.020492580 0.033259946 -0.267277726 -0.062048018 -0.073131068 0.068951633 0.103823677 0.074606678
# Graph Descriptor
# 214
# 1
# 0 
# 3
# 0 3 0
# 0 5 0
# 0 21 0

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214_1_84 Dupes Run TOTOPOL

CIF file