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CIF file

# This CIF file was created by TO_anneal version 1.009

data_10_2_1153_bgbmin.cif
# energy = 0.612492
#FD = 32.02 T-atoms/1000 Angstroms^3

_cell_length_a           5.6791
_cell_length_b           8.2498
_cell_length_c           4.1255
_cell_angle_alpha        90.0000
_cell_angle_beta         104.1830
_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 0.27803 0.16614 0.20656
O O_11_1 0.00000 0.16807 1.00000
O O_11_2 0.50000 0.16541 1.00000
O O_11_3 0.27657 0.00000 0.42182
O O_12_1 0.27772 0.32975 0.40817
Si Si2 0.29321 0.50000 0.60518
O O_22_1 0.00000 0.50000 0.50000
O O_22_2 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.612492

_iza_sc_FrameworkDensity = 32.018171

_iza_sc_avgTD10 = 1512.667

loop_
_iza_sc_CoordinationSequence
1 4 10 24 56 100 140 188 254 327 403 483 577 685 796 914 
1 4 12 30 58 97 144 199 258 319 402 493 586 687 790 915

loop_
_iza_sc_VertexSymbols
4.6.4.6.8.8_{2}
6_{2}.8_{2}.8.8_{2}.8.8_{2}

#MMJT_TO_anneal_parms 16 5.679145655 8.249797680 4.125460832 1.818336017 0.278030366 0.166140259 0.206556200 0.293205343 0.605177947 0.168073491 0.165407672 0.276573271 0.421816214 0.277717911 0.329748663 0.408165777 0.612492045
# Graph Descriptor
# 10
# 2
# 0 20 
# 6
# 0 3 0
# 0 6 0
# 0 21 0
# 0 0 1
# 1 4 1
# 1 8 1

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10_2_1153 Dupes Run TOTOPOL

CIF file