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CIF file

# This CIF file was created by TO_anneal version 1.009

data_54_2_131404_bgbmin.cif
# energy = 0.741442
#FD = 22.40 T-atoms/1000 Angstroms^3

_cell_length_a           9.4491
_cell_length_b           6.6033
_cell_length_c           8.5848
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P c c a'
_symmetry_Int_Tables_number 54

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00546 0.23099 0.06225
O O_11_1 0.00000 0.23110 0.25000
O O_11_2 0.50000 0.00000 0.50000
O O_12_1 0.12881 0.35996 0.49995
O O_12_2 0.34721 0.32539 0.49988
Si Si2 0.25000 0.50000 0.42199

_iza_sc_Energy_eV_TO2 = 0.741442

_iza_sc_FrameworkDensity = 22.402599

_iza_sc_avgTD10 = 988.333

loop_
_iza_sc_CoordinationSequence
1 4 11 24 42 65 93 125 163 207 255 308 366 429 498 572 
1 4 10 24 42 64 90 126 166 206 252 306 368 432 496 568

loop_
_iza_sc_VertexSymbols
4.8_{8}.6.6.6.6
4.4.6.6.6.6

#MMJT_TO_anneal_parms 14 9.449050575 6.603315367 8.584848482 0.005458822 0.230993938 0.062250538 0.421991258 0.231095024 0.128806641 0.359963831 0.499948829 0.347210339 0.325388167 0.499879269 0.741442048
# Graph Descriptor
# 54
# 2
# 0 2 
# 4
# 0 3 0
# 0 9 0
# 0 3 1
# 0 24 1

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54_2_131404 Dupes Run TOTOPOL

CIF file