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CIF file

# This CIF file was created by TO_anneal version 1.009

data_10_2_1748_bgbmin.cif
# energy = 0.150899
#FD = 23.43 T-atoms/1000 Angstroms^3

_cell_length_a           11.7985
_cell_length_b           5.4176
_cell_length_c           7.2731
_cell_angle_alpha        90.0000
_cell_angle_beta         158.4511
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.13921 0.00000 0.00000
O O_11_1 0.00000 0.00000 1.00000
O O_11_2 0.50000 0.00000 0.50000
O O_12_1 0.00000 0.24768 0.30509
Si Si2 0.12830 0.50000 0.40591
O O_22_1 0.00000 0.50000 1.00000
O O_22_2 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.150899

_iza_sc_FrameworkDensity = 23.425619

_iza_sc_avgTD10 = 962.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 62 90 122 160 202 250 302 360 422 490 562 
1 4 10 21 40 62 90 122 160 202 250 302 360 422 490 562

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.10_{12}
4.6.4.6.6.10_{12}

#MMJT_TO_anneal_parms 11 11.798464749 5.417591344 7.273135222 2.765493128 0.139210370 0.000000066 0.128298601 0.405914791 0.000000011 0.247677257 0.305089462 0.150898943
# Graph Descriptor
# 10
# 2
# 19 20 
# 5
# 0 3 0
# 0 7 0
# 0 3 1
# 1 3 1
# 1 8 1

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10_2_1748 Dupes Run TOTOPOL

CIF file