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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_259840_bgbmin.cif
# energy = 0.984401
#FD = 23.62 T-atoms/1000 Angstroms^3

_cell_length_a           4.6390
_cell_length_b           4.7769
_cell_length_c           11.4682
_cell_angle_alpha        90.0000
_cell_angle_beta         87.9264
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.02541 0.23123 0.08986
O O_11_1 0.00000 1.00000 0.50000
O O_11_2 0.00000 0.50000 0.50000
O O_12_1 0.33424 1.15798 0.14578
O O_12_2 0.24312 1.16527 0.32077
Si Si2 0.50000 1.00000 0.25000

_iza_sc_Energy_eV_TO2 = 0.984401

_iza_sc_FrameworkDensity = 23.624815

_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 14 4.639021166 4.776909861 11.468164725 1.534605237 0.025411698 0.231229304 0.089860433 0.999999564 0.334237574 1.157975665 0.145780639 0.243119819 1.165266941 0.320773931 0.984400864
# Graph Descriptor
# 13
# 2
# 0 2 
# 4
# 0 9 0
# 0 11 0
# 0 2 1
# 0 5 1

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13_2_259840 Dupes Run TOTOPOL

CIF file