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CIF file

# This CIF file was created by TO_anneal version 1.007

data_91a_1_66_bgbmin.cif
# energy = 4.960281
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           7.0367
_cell_length_b           7.0367
_cell_length_c           4.8470
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 41 2 2'
_symmetry_Int_Tables_number 91

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.50000 0.13250 0.69765
O O_11_1 0.33559 0.03243 0.99478
O O_11_2 0.50000 0.23134 1.00000
O O_11_3 0.33985 0.33985 0.37500

_iza_sc_Energy_eV_TO2 = 4.960281

_iza_sc_FrameworkDensity = 33.333322

_iza_sc_avgTD10 = 1442.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 73 130 189 244 319 411 498 585 695 823 945

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.14_{318}

#MMJT_TO_anneal_parms 10 7.036706003 4.846995094 0.499997025 0.132498003 0.697645955 0.335594559 0.032428790 0.994782290 0.231335136 0.339854685 4.960280994
# Graph Descriptor
# 91
# 1
# 0 
# 3
# 0 5 0
# 0 22 0
# 0 32 0

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91a_1_66 Dupes Run TOTOPOL

CIF file