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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_254007_bgbmin.cif
# energy = 0.887612
#FD = 28.53 T-atoms/1000 Angstroms^3

_cell_length_a           20.4357
_cell_length_b           3.7131
_cell_length_c           12.6387
_cell_angle_alpha        90.0000
_cell_angle_beta         16.9986
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00187 0.22808 0.09921
O O_11_1 0.00000 0.50000 0.50000
O O_12_1 -0.23759 0.01037 0.47966
O O_12_2 -0.10958 0.52043 0.33988
O O_12_3 0.22147 0.97465 0.32374
Si Si2 0.28680 0.21305 0.33534
O O_22_1 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.887612

_iza_sc_FrameworkDensity = 28.533777

_iza_sc_avgTD10 = 1380.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 47 82 129 177 229 297 379 452 534 640 749 853 
1 4 11 24 47 82 129 177 229 297 379 452 534 640 749 853

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.10
4.6.6.6_{2}.6_{3}.10

#MMJT_TO_anneal_parms 19 20.435671375 3.713139444 12.638660532 0.296680750 0.001873282 0.228076709 0.099209458 0.286804517 0.213045173 0.335344094 -0.237594162 0.010367606 0.479659459 -0.109583158 0.520429398 0.339880680 0.221466044 0.974651947 0.323737217 0.887611955
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 11 0
# 0 10 1
# 0 12 1
# 0 22 1
# 1 17 1

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13_2_254007 Dupes Run TOTOPOL

CIF file