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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_28222_bgbmin.cif
# energy = 0.001480
#FD = 20.44 T-atoms/1000 Angstroms^3

_cell_length_a           19.3330
_cell_length_b           11.8000
_cell_length_c           6.9627
_cell_angle_alpha        90.0000
_cell_angle_beta         21.6869
_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 0.32786 0.12992 0.57158
O O_11_1 0.50000 0.17841 1.00000
O O_11_2 0.28534 0.00000 0.61983
O O_12_1 0.38243 0.13488 0.65662
O O_12_2 0.14310 0.20637 0.01014
Si Si2 0.50000 0.21429 0.50000

_iza_sc_Energy_eV_TO2 = 0.001480

_iza_sc_FrameworkDensity = 20.444085

_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 19.332973653 11.799971693 6.962709594 0.378508617 0.327856011 0.129922394 0.571579127 0.214294137 0.178411566 0.285337445 0.619834913 0.382427480 0.134876719 0.656621782 0.143104495 0.206368318 0.010142160 0.001479865
# Graph Descriptor
# 12
# 2
# 0 5 
# 4
# 0 6 0
# 0 18 0
# 0 0 1
# 0 17 1

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12_2_28222 Dupes Run TOTOPOL

CIF file