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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_27865_bgbmin.cif
# energy = 0.067651
#FD = 25.16 T-atoms/1000 Angstroms^3

_cell_length_a           6.9636
_cell_length_b           12.0755
_cell_length_c           7.0797
_cell_angle_alpha        90.0000
_cell_angle_beta         53.2464
_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 0.00000 0.11757 0.22720
O O_11_1 0.00000 0.13154 1.00000
O O_11_2 0.12110 0.00000 0.21796
O O_12_1 0.28339 0.11968 0.54728
O O_12_2 0.11079 0.22402 0.27025
Si Si2 0.50000 0.19689 0.50000

_iza_sc_Energy_eV_TO2 = 0.067651

_iza_sc_FrameworkDensity = 25.157975

_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 6.963628082 12.075451178 7.079729555 0.929325719 0.000000044 0.117572636 0.227197440 0.196887182 0.131538936 0.121104884 0.217958732 0.283392324 0.119675731 0.547281544 0.110792626 0.224021035 0.270249258 0.067651466
# Graph Descriptor
# 12
# 2
# 0 5 
# 4
# 0 3 0
# 0 18 0
# 0 4 1
# 0 16 1

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12_2_27865 Dupes Run TOTOPOL

CIF file