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CIF file

# This CIF file was created by TO_anneal version 1.009

data_4_2_198_bgbmin.cif
# energy = 0.106219
#FD = 27.21 T-atoms/1000 Angstroms^3

_cell_length_a           7.4883
_cell_length_b           4.5061
_cell_length_c           5.3744
_cell_angle_alpha        90.0000
_cell_angle_beta         125.8456
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21'
_symmetry_Int_Tables_number 4

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.02934 0.00000 0.18679
O O_11_1 0.00000 0.34333 0.10471
O O_12_1 0.85189 0.86452 0.23862
O O_12_2 0.27680 0.00000 0.49997
Si Si2 0.64389 0.68198 0.18460
O O_22_1 0.45570 0.93380 0.09049

_iza_sc_Energy_eV_TO2 = 0.106219

_iza_sc_FrameworkDensity = 27.211052

_iza_sc_avgTD10 = 1125.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 48 74 104 144 186 234 292 350 416 492 566 650 
1 4 12 26 48 74 104 144 186 234 292 350 416 492 566 650

loop_
_iza_sc_VertexSymbols
6.6.6_{2}.6_{2}.6_{3}.6_{3}
6.6.6_{2}.6_{2}.6_{3}.6_{3}

#MMJT_TO_anneal_parms 21 7.488260582 4.506105790 5.374361518 2.196420332 0.029341181 0.186790065 0.643893552 0.681976506 0.184602276 0.000000926 0.343330626 0.104713329 0.851888058 0.864517772 0.238616731 0.276798022 0.000004017 0.499973789 0.455698821 0.933795811 0.090489234 0.106218881
# Graph Descriptor
# 4
# 2
# 0 0 
# 4
# 0 9 0
# 0 8 1
# 0 16 1
# 1 13 1

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4_2_198 Dupes Run TOTOPOL

CIF file