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CIF file

# This CIF file was created by TO_anneal version 1.009

data_114_2_5964_bgbmin.cif
# energy = 0.035843
#FD = 18.04 T-atoms/1000 Angstroms^3

_cell_length_a           10.1636
_cell_length_b           10.1636
_cell_length_c           8.5872
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 21 c'
_symmetry_Int_Tables_number 114

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14449 0.14429 0.06252
O O_11_1 0.00010 0.18457 0.00006
O O_12_1 0.14460 0.14434 0.24999
O O_12_2 0.25000 0.24996 0.49997
Si Si2 0.14434 0.14443 0.43746
O O_22_1 0.18457 0.00006 0.50000

_iza_sc_Energy_eV_TO2 = 0.035843

_iza_sc_FrameworkDensity = 18.037366

_iza_sc_avgTD10 = 915.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 39 60 86 116 151 190 235 284 338 396 459 526 
1 4 11 22 39 60 86 116 151 190 235 284 338 396 459 526

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{3}.6.6_{3}
4.6_{2}.6.6_{3}.6.6_{3}

#MMJT_TO_anneal_parms 20 10.163605210 8.587194476 0.144494773 0.144288117 0.062515609 0.144335697 0.144426908 0.437462845 0.000103119 0.184566762 0.000059239 0.144600643 0.144342672 0.249991736 0.250003036 0.249962327 0.499972370 0.184565864 0.000060934 0.499999750 0.035843130
# Graph Descriptor
# 114
# 2
# 0 0 
# 4
# 0 5 0
# 0 0 1
# 0 18 1
# 1 6 1

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114_2_5964 Dupes Run TOTOPOL

CIF file