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CIF file

# This CIF file was created by TO_anneal version 1.007

data_95a_1_1140_bgbmin.cif
# energy = 0.729702
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           4.5227
_cell_length_b           4.5227
_cell_length_c           11.7334
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 43 2 2'
_symmetry_Int_Tables_number 95

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.36991 0.13012 0.37500
O O_11_1 0.50000 0.00001 0.50000
O O_11_2 0.50000 0.00000 0.25000
O O_11_3 0.00511 0.00511 0.12500
O O_11_4 0.49499 0.49499 0.62500

_iza_sc_Energy_eV_TO2 = 0.729702

_iza_sc_FrameworkDensity = 33.333333

_iza_sc_avgTD10 = 1489.000

loop_
_iza_sc_CoordinationSequence
1 4 12 30 58 94 138 190 250 318 394 478 570 670 778 894

loop_
_iza_sc_VertexSymbols
6.6.6.6.6_{2}.0

#MMJT_TO_anneal_parms 9 4.522656425 11.733404693 0.369911077 0.130120616 0.374995771 0.000012288 0.499999881 0.005114393 0.494989263 0.729702317
# Graph Descriptor
# 95
# 1
# 0 
# 4
# 0 21 0
# 0 23 0
# 0 29 0
# 0 31 0

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95a_1_1140 Dupes Run TOTOPOL

CIF file