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CIF file

# This CIF file was created by TO_anneal version 1.009

data_15_2_196700_bgbmin.cif
# energy = 0.004224
#FD = 27.10 T-atoms/1000 Angstroms^3

_cell_length_a           13.5648
_cell_length_b           4.9040
_cell_length_c           20.0580
_cell_angle_alpha        90.0000
_cell_angle_beta         160.6198
_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 0.10099 0.50000 0.18435
O O_11_1 0.22752 0.19135 0.25966
O O_12_1 0.34177 0.11554 0.20454
O O_12_2 0.25221 0.49856 0.05665
Si Si2 0.50000 0.30694 0.25000

_iza_sc_Energy_eV_TO2 = 0.004224

_iza_sc_FrameworkDensity = 27.102078

_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 13.564815990 4.904039177 20.058043008 2.803344472 0.100985471 0.499998135 0.184346212 0.306942668 0.227524515 0.191345519 0.259662872 0.341772936 0.115537674 0.204535385 0.252208291 0.498560318 0.056652964 0.004223629
# Graph Descriptor
# 15
# 2
# 0 2 
# 3
# 0 7 0
# 0 3 1
# 0 11 1

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15_2_196700 Dupes Run TOTOPOL

CIF file