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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_27852_bgbmin.cif
# energy = 0.023159
#FD = 18.48 T-atoms/1000 Angstroms^3

_cell_length_a           8.6270
_cell_length_b           12.1403
_cell_length_c           7.2437
_cell_angle_alpha        90.0000
_cell_angle_beta         121.1165
_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 0.14582 0.13283 0.23323
O O_11_1 0.00000 0.18474 1.00000
O O_11_2 0.13900 0.00000 0.21728
O O_12_1 0.34880 0.17419 0.30577
O O_12_2 0.09829 0.17061 0.41177
Si Si2 0.50000 0.25000 0.50000

_iza_sc_Energy_eV_TO2 = 0.023159

_iza_sc_FrameworkDensity = 18.475652

_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 8.627014520 12.140252764 7.243682329 2.113881598 0.145817422 0.132833436 0.233227500 0.249999810 0.184741738 0.139004771 0.217282233 0.348802686 0.174188110 0.305772619 0.098285499 0.170612506 0.411774604 0.023159223
# Graph Descriptor
# 12
# 2
# 0 5 
# 4
# 0 3 0
# 0 18 0
# 0 0 1
# 0 16 1

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12_2_27852 Dupes Run TOTOPOL

CIF file