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CIF file

# This CIF file was created by TO_anneal version 1.007

data_15_1_6_bgbmin.cif
# energy = 0.770396
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           4.5407
_cell_length_b           4.4906
_cell_length_c           14.8426
_cell_angle_alpha        90.0000
_cell_angle_beta         127.5326
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_Int_Tables_number 15

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12337 0.12854 0.12493
O O_11_1 0.26249 0.49392 0.12591
O O_11_2 0.50000 0.00028 0.25000
O O_11_3 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.770396

_iza_sc_FrameworkDensity = 33.333129

_iza_sc_avgTD10 = 1425.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 50 86 130 182 242 310 386 470 562 662 770 886

loop_
_iza_sc_VertexSymbols
4.8_{3}.4.8_{3}.8_{2}.0

#MMJT_TO_anneal_parms 11 4.540671068 4.490639448 14.842562967 2.225864258 0.123368300 0.128535525 0.124934502 0.262489335 0.493922109 0.125913664 0.000278137 0.770396422
# Graph Descriptor
# 15
# 1
# 0 
# 3
# 0 1 0
# 0 6 0
# 0 9 0

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15_1_6 Dupes Run TOTOPOL

CIF file