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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_29190_bgbmin.cif
# energy = 0.022340
#FD = 18.56 T-atoms/1000 Angstroms^3

_cell_length_a           25.4617
_cell_length_b           12.1498
_cell_length_c           7.1984
_cell_angle_alpha        90.0000
_cell_angle_beta         163.1167
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14659 0.13278 0.85350
O O_11_1 0.00000 0.18518 0.50000
O O_11_2 0.14025 0.00000 0.84535
O O_12_1 0.34904 0.17432 0.59151
O O_12_2 0.09879 0.17029 0.48260
Si Si2 0.50000 0.25000 1.00000

_iza_sc_Energy_eV_TO2 = 0.022340

_iza_sc_FrameworkDensity = 18.555017

_iza_sc_avgTD10 = 791.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 52 74 100 130 164 202 244 290 340 394 452 
1 4 10 20 34 52 74 100 130 164 202 244 290 340 394 452

loop_
_iza_sc_VertexSymbols
4.4.6.6.6.6
4.4.6.6.6.6

#MMJT_TO_anneal_parms 17 25.461670107 12.149764352 7.198357398 2.846923276 0.146589093 0.132782263 0.853502458 0.249997633 0.185182406 0.140245876 0.845348821 0.349041348 0.174316349 0.591514410 0.098789884 0.170292562 0.482603245 0.022340016
# Graph Descriptor
# 12
# 2
# 0 6 
# 4
# 0 4 0
# 0 18 0
# 0 1 1
# 0 16 1

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12_2_29190 Dupes Run TOTOPOL

CIF file