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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_28237_bgbmin.cif
# energy = 0.083969
#FD = 18.76 T-atoms/1000 Angstroms^3

_cell_length_a           23.5376
_cell_length_b           12.5844
_cell_length_c           17.2531
_cell_angle_alpha        90.0000
_cell_angle_beta         7.1913
_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 0.35275 0.11430 0.28823
O O_11_1 0.50000 0.10591 1.00000
O O_11_2 0.43195 0.00000 0.22344
O O_12_1 0.16781 0.14954 0.00438
O O_12_2 0.35770 0.20643 0.06420
Si Si2 0.50000 0.22148 0.50000

_iza_sc_Energy_eV_TO2 = 0.083969

_iza_sc_FrameworkDensity = 18.757626

_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 23.537557341 12.584438687 17.253065807 0.125511260 0.352746032 0.114299995 0.288228178 0.221480384 0.105907952 0.431947443 0.223437658 0.167810212 0.149536135 0.004376272 0.357695441 0.206430689 0.064197423 0.083969236
# Graph Descriptor
# 12
# 2
# 0 5 
# 4
# 0 6 0
# 0 18 0
# 0 5 1
# 0 23 1

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12_2_28237 Dupes Run TOTOPOL

CIF file