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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_29199_bgbmin.cif
# energy = 0.501753
#FD = 26.31 T-atoms/1000 Angstroms^3

_cell_length_a           7.4775
_cell_length_b           13.3591
_cell_length_c           11.2784
_cell_angle_alpha        90.0000
_cell_angle_beta         156.1221
_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 0.20725 0.11807 0.48551
O O_11_1 0.00000 0.13227 0.50000
O O_11_2 0.25290 0.00000 0.48179
O O_12_1 0.15417 0.16245 0.83549
O O_12_2 0.33494 0.18026 0.26753
Si Si2 0.50000 0.24402 1.00000

_iza_sc_Energy_eV_TO2 = 0.501753

_iza_sc_FrameworkDensity = 26.312974

_iza_sc_avgTD10 = 791.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 52 74 100 130 164 202 244 290 340 394 452 
1 4 10 20 34 52 74 100 130 164 202 244 290 340 394 452

loop_
_iza_sc_VertexSymbols
4.4.6.6.6.6
4.4.6.6.6.6

#MMJT_TO_anneal_parms 17 7.477513685 13.359089738 11.278409667 2.724843912 0.207253809 0.118073415 0.485514112 0.244023000 0.132272451 0.252895068 0.481791558 0.154166384 0.162451686 0.835488100 0.334935960 0.180262872 0.267530105 0.501753399
# Graph Descriptor
# 12
# 2
# 0 6 
# 4
# 0 4 0
# 0 18 0
# 0 4 1
# 0 21 1

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12_2_29199 Dupes Run TOTOPOL

CIF file