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CIF file

# This CIF file was created by TO_anneal version 1.009

data_61_2_8895_bgbmin.cif
# energy = 0.511172
#FD = 31.48 T-atoms/1000 Angstroms^3

_cell_length_a           9.0165
_cell_length_b           7.9122
_cell_length_c           7.1237
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P b c a'
_symmetry_Int_Tables_number 61

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.08994 0.00001 0.31184
O O_12_1 0.19041 0.08878 0.18592
O O_12_2 0.30978 0.33947 0.39045
O O_12_3 0.05191 0.45167 0.33786
O O_12_4 0.08099 0.14515 0.47809
Si Si2 0.14927 0.16315 0.00000

_iza_sc_Energy_eV_TO2 = 0.511172

_iza_sc_FrameworkDensity = 31.483604

_iza_sc_avgTD10 = 969.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 63 91 123 160 202 249 301 358 420 487 559 
1 4 11 24 41 63 91 123 160 202 249 301 358 420 487 559

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 21 9.016488189 7.912155000 7.123662530 0.089941104 0.000005193 0.311838470 0.149267768 0.163152080 0.000000175 0.190406259 0.088776640 0.185917330 0.309779821 0.339470708 0.390449996 0.051908812 0.451668560 0.337856005 0.080991099 0.145154477 0.478086837 0.511172265
# Graph Descriptor
# 61
# 2
# 0 0 
# 4
# 0 0 1
# 0 1 1
# 0 13 1
# 0 23 1

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61_2_8895 Dupes Run TOTOPOL

CIF file