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CIF file

# This CIF file was created by TO_anneal version 1.009

data_15_2_196702_bgbmin.cif
# energy = 0.003255
#FD = 27.05 T-atoms/1000 Angstroms^3

_cell_length_a           13.6272
_cell_length_b           4.8990
_cell_length_c           10.5785
_cell_angle_alpha        90.0000
_cell_angle_beta         38.9106
_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 0.26707 0.49955 0.14963
O O_11_1 0.29177 0.19056 0.17561
O O_12_1 0.36266 0.00078 0.33200
O O_12_2 0.43152 0.38553 0.43071
Si Si2 0.50000 0.19425 0.25000

_iza_sc_Energy_eV_TO2 = 0.003255

_iza_sc_FrameworkDensity = 27.052838

_iza_sc_avgTD10 = 958.333

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552 
1 4 10 24 40 64 90 120 160 200 244 300 354 412 484 552

loop_
_iza_sc_VertexSymbols
4.8_{6}.6.6.6.6
4.4.6_{2}.6_{2}.8_{2}.8_{2}

#MMJT_TO_anneal_parms 17 13.627214306 4.898962563 10.578490991 0.679117787 0.267073288 0.499548575 0.149628384 0.194246646 0.291774508 0.190557208 0.175606553 0.362657718 0.000776579 0.332001154 0.431522774 0.385532552 0.430705329 0.003255081
# Graph Descriptor
# 15
# 2
# 0 2 
# 3
# 0 7 0
# 0 3 1
# 0 15 1

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15_2_196702 Dupes Run TOTOPOL

CIF file