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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_28234_bgbmin.cif
# energy = 0.002120
#FD = 20.47 T-atoms/1000 Angstroms^3

_cell_length_a           8.1015
_cell_length_b           11.9492
_cell_length_c           14.1335
_cell_angle_alpha        90.0000
_cell_angle_beta         25.3666
_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 0.21291 0.12734 0.23265
O O_11_1 0.50000 0.16680 1.00000
O O_11_2 0.31454 0.00000 0.21068
O O_12_1 0.22880 0.13340 0.57495
O O_12_2 0.26696 0.20957 0.29485
Si Si2 0.50000 0.21207 0.50000

_iza_sc_Energy_eV_TO2 = 0.002120

_iza_sc_FrameworkDensity = 20.472409

_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 8.101537740 11.949185674 14.133463921 0.442730552 0.212913967 0.127336820 0.232654933 0.212069541 0.166799637 0.314544840 0.210677588 0.228800030 0.133403064 0.574950958 0.266960824 0.209565411 0.294854042 0.002120103
# Graph Descriptor
# 12
# 2
# 0 5 
# 4
# 0 6 0
# 0 18 0
# 0 4 1
# 0 16 1

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12_2_28234 Dupes Run TOTOPOL

CIF file