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CIF file

# This CIF file was created by TO_anneal version 1.007

data_227-2_1_2_bgbmin.cif
# energy = 0.000985
#FD = 13.32 T-atoms/1000 Angstroms^3

_cell_length_a           24.3365
_cell_length_b           24.3365
_cell_length_c           24.3365
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F d -3 m'
_symmetry_Int_Tables_number 227
_space_group.IT_coordinate_system_code '2'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.19829 -0.03673 -0.12580
O O_11_1 0.14697 0.00000 -0.14697
O O_11_2 0.10367 -0.00326 -0.24674
O O_11_3 0.22125 -0.07393 -0.17607
O O_11_4 0.17790 -0.07634 -0.07634

_iza_sc_Energy_eV_TO2 = 0.000985

_iza_sc_FrameworkDensity = 13.320682

_iza_sc_avgTD10 = 579.000

loop_
_iza_sc_CoordinationSequence
1 4 9 16 25 37 53 73 96 120 145 173 206 244 285 327

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.12

#MMJT_TO_anneal_parms 11 24.336507489 0.198288029 -0.036727868 -0.125801277 -0.146967509 0.103674848 -0.246738358 0.221254865 -0.176066442 0.177899484 -0.076335257 0.000984728
# Graph Descriptor
# 227-2
# 1
# 0 
# 4
# 0 30 0
# 0 40 0
# 0 49 0
# 0 50 0

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227-2_1_2 Dupes Run TOTOPOL

CIF file