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CIF file

# This CIF file was created by TO_anneal version 1.007

data_203-2_1_230_bgbmin.cif
# energy = 4.869553
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           14.2276
_cell_length_b           14.2276
_cell_length_c           14.2276
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F d -3'
_symmetry_Int_Tables_number 203
_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 0.16614 -0.07601 -0.07601
O O_11_1 0.10787 0.01664 -0.26199
O O_11_2 0.10303 -0.04742 -0.15557

_iza_sc_Energy_eV_TO2 = 4.869553

_iza_sc_FrameworkDensity = 33.332871

_iza_sc_avgTD10 = 1234.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 39 69 110 172 198 268 341 427 471 592 692 796

loop_
_iza_sc_VertexSymbols
3.6_{2}.6.6.9.9

#MMJT_TO_anneal_parms 10 14.227639024 0.166140324 -0.076008022 -0.076008595 0.107870268 0.016639481 -0.261989059 0.103027405 -0.047415437 -0.155566741 4.869553451
# Graph Descriptor
# 203-2
# 1
# 0 
# 2
# 0 18 0
# 0 55 0

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203-2_1_230 Dupes Run TOTOPOL

CIF file