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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_466767_bgbmin.cif
# energy = 0.040840
#FD = 24.54 T-atoms/1000 Angstroms^3

_cell_length_a           21.0121
_cell_length_b           6.6046
_cell_length_c           8.4445
_cell_angle_alpha        141.4145
_cell_angle_beta         26.8073
_cell_angle_gamma        160.4145
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10269 0.57773 0.14741
O O_11_1 0.00000 1.00000 1.00000
O O_11_2 0.00000 0.50000 0.50000
O O_12_1 0.05435 -0.48565 0.69436
O O_12_2 0.44647 1.30081 -0.19622
Si Si2 0.39845 0.16881 0.35091
O O_22_1 0.50000 1.00000 1.00000
O O_22_2 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.040840

_iza_sc_FrameworkDensity = 24.537934

_iza_sc_avgTD10 = 981.000

loop_
_iza_sc_CoordinationSequence
1 4 12 24 42 64 92 124 162 204 252 304 362 424 492 564 
1 4 12 24 42 64 92 124 162 204 252 304 362 424 492 564

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

#MMJT_TO_anneal_parms 18 21.012081696 6.604611933 8.444541636 2.468148613 0.467875433 2.799760706 0.102686790 0.577728592 0.147411078 0.398449404 0.168806987 0.350911431 0.054352987 -0.485649154 0.694357010 0.446468407 1.300809073 -0.196219014 0.040840443
# Graph Descriptor
# 2
# 2
# 0 0 
# 6
# 0 9 0
# 0 13 0
# 0 10 1
# 0 24 1
# 1 18 1
# 1 22 1

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2_2_466767 Dupes Run TOTOPOL

CIF file