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CIF file

# This CIF file was created by TO_anneal version 1.007

data_214_1_2103_bgbmin.cif
# energy = 1.944273
#FD = 20.29 T-atoms/1000 Angstroms^3

_cell_length_a           10.5757
_cell_length_b           10.5757
_cell_length_c           10.5757
_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 -0.23698 0.01302 0.12500
O O_11_1 -0.14618 0.00000 0.25000
O O_11_2 -0.17058 -0.12500 0.07942

_iza_sc_Energy_eV_TO2 = 1.944273

_iza_sc_FrameworkDensity = 20.290084

_iza_sc_avgTD10 = 1267.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 40 76 116 158 220 280 342 436 516 598 724 824

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 4 10.575700173 0.013015429 -0.146178892 0.079422394 1.944272716
# Graph Descriptor
# 214
# 1
# 3 
# 2
# 0 3 0
# 0 10 0

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214_1_2103 Dupes Run TOTOPOL

CIF file