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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_37591_bgbmin.cif
# energy = 0.023927
#FD = 20.89 T-atoms/1000 Angstroms^3

_cell_length_a           5.3107
_cell_length_b           14.2903
_cell_length_c           8.0262
_cell_angle_alpha        90.0000
_cell_angle_beta         70.5419
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10592 0.20193 0.28865
O O_11_1 0.00000 0.21786 0.50000
O O_11_2 0.39878 0.24936 0.20515
O O_12_1 0.12462 0.09153 0.24801
Si Si2 0.18829 0.00000 0.12245
O O_22_1 0.00000 0.00000 1.00000
O O_22_2 0.50000 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.023927

_iza_sc_FrameworkDensity = 20.893944

_iza_sc_avgTD10 = 933.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 41 63 85 114 155 199 240 283 340 409 472 533 
1 4 12 25 38 59 90 122 154 188 238 297 348 399 460 540

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6
6.6.6.6.6.6_{2}

#MMJT_TO_anneal_parms 16 5.310667363 14.290314310 8.026218865 1.231188709 0.105922609 0.201925634 0.288654642 0.188294133 0.122452878 0.217860312 0.398784934 0.249362646 0.205146114 0.124621567 0.091532350 0.248010853 0.023926915
# Graph Descriptor
# 12
# 2
# 0 16 
# 5
# 0 4 0
# 0 21 0
# 0 0 1
# 1 3 1
# 1 6 1

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12_2_37591 Dupes Run TOTOPOL

CIF file