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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_27634_bgbmin.cif
# energy = 0.028790
#FD = 21.30 T-atoms/1000 Angstroms^3

_cell_length_a           14.2468
_cell_length_b           14.9045
_cell_length_c           7.6045
_cell_angle_alpha        90.0000
_cell_angle_beta         159.5761
_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 0.29723 0.10688 0.50072
O O_11_1 0.00000 0.15058 1.00000
O O_11_2 0.50000 0.15077 1.00000
O O_11_3 0.27799 0.00000 0.50091
O O_12_1 0.40846 0.12441 0.50049
Si Si2 0.50000 0.18821 0.50000
O O_22_1 0.25000 0.25000 1.00000

_iza_sc_Energy_eV_TO2 = 0.028790

_iza_sc_FrameworkDensity = 21.295787

_iza_sc_avgTD10 = 933.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 41 63 85 114 155 199 240 283 340 409 472 533 
1 4 12 25 38 59 90 122 154 188 238 297 348 399 460 540

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6
6.6.6.6.6.6_{2}

#MMJT_TO_anneal_parms 15 14.246751101 14.904548547 7.604547151 2.785128212 0.297230436 0.106876517 0.500724881 0.188206859 0.150578142 0.150770086 0.277989475 0.500913346 0.408456044 0.124413135 0.500490196 0.028790006
# Graph Descriptor
# 12
# 2
# 0 5 
# 5
# 0 3 0
# 0 8 0
# 0 18 0
# 0 0 1
# 1 15 1

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12_2_27634 Dupes Run TOTOPOL

CIF file