#------------------------------------------------------------------------------
#$Date: 2015-10-16 13:34:11 +0300 (Fri, 16 Oct 2015) $
#$Revision: 513 $
#$URL: svn://localhost/tcod/cif/20/00/04/20000423.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_20000423
loop_
_publ_author_name
'Vanpoucke, Danny E P'
'Jaeken, Jan W'
'De Baerdemacker, Stijn'
'Lejaeghere, Kurt'
'Van Speybroeck, Veronique'
_publ_section_title
;
 Quasi-1D physics in metal-organic frameworks: MIL-47(V) from first
 principles
;
_journal_name_full               'Beilstein Journal of Nanotechnology'
_journal_page_first              1738
_journal_paper_doi               10.3762/bjnano.5.184
_journal_volume                  5
_journal_year                    2014
_chemical_formula_sum            'C32 H16 O20 V4'
_space_group_IT_number           1
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                89.99999
_cell_angle_beta                 90.08054
_cell_angle_gamma                89.99999
_cell_formula_units_Z            1
_cell_length_a                   16.23054
_cell_length_b                   13.97504
_cell_length_c                   6.85427
_cell_volume                     1554.701
_pd_phase_name                   MIL_47(V)_LargePore_AntiFerromagnetic3
_cod_data_source_file            2190-4286-5-184-S5.cif
_cod_data_source_block           VESTA_phase_1
_cod_depositor_comments
;
Manually setting "C32 H16 O20 V4" as summary chemical formula, using
Z = 1, since both values are not given in original files.

Andrius Merkys
2015-09-30

Converting values of _dft_bulk_modulus to GPa to match the requirement
of cif_dft.dic v0.014.

Andrius Merkys
2015-10-16
;
_dft_bulk_modulus                8.12
_dft_cell_energy_conv            0.00000001
_dft_BZ_integration_method       Monkhorst-Pack
_dft_kinetic_energy_cutoff_wavefunctions    500
_dft_pseudopotential_type        PAW
_dft_XC_functional_type          GGA
_tcod_database_code              20000423
_tcod_model                      DFT
_tcod_software_package           VASP
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
V1 1.0 0.748954 0.739195 0.218594 Biso 1.000000 V
V2 1.0 0.748955 0.760761 0.718594 Biso 1.000000 V
V3 1.0 0.248954 0.260761 0.218594 Biso 1.000000 V
V4 1.0 0.248954 0.239195 0.718594 Biso 1.000000 V
O1 1.0 0.662059 0.657344 0.332265 Biso 1.000000 O
O2 1.0 0.162061 0.157342 0.832265 Biso 1.000000 O
O3 1.0 0.837361 0.665532 0.665668 Biso 1.000000 O
O4 1.0 0.337362 0.165534 0.165668 Biso 1.000000 O
O5 1.0 0.162798 0.336865 0.663534 Biso 1.000000 O
O6 1.0 0.662799 0.836867 0.163534 Biso 1.000000 O
O7 1.0 0.333590 0.344842 0.335023 Biso 1.000000 O
O8 1.0 0.833592 0.844840 0.835023 Biso 1.000000 O
O9 1.0 0.337361 0.334423 0.665668 Biso 1.000000 O
O10 1.0 0.837362 0.834421 0.165668 Biso 1.000000 O
O11 1.0 0.162060 0.342613 0.332265 Biso 1.000000 O
O12 1.0 0.662062 0.842615 0.832265 Biso 1.000000 O
O13 1.0 0.833589 0.655113 0.335023 Biso 1.000000 O
O14 1.0 0.333591 0.155115 0.835023 Biso 1.000000 O
O15 1.0 0.662797 0.663092 0.663534 Biso 1.000000 O
O16 1.0 0.162799 0.163090 0.163535 Biso 1.000000 O
O17 1.0 0.748824 0.695645 0.994226 Biso 1.000000 O
O18 1.0 0.248825 0.195645 0.494226 Biso 1.000000 O
O19 1.0 0.248824 0.304311 0.994226 Biso 1.000000 O
O20 1.0 0.748825 0.804311 0.494225 Biso 1.000000 O
C1 1.0 0.527915 0.536598 0.326715 Biso 1.000000 C
C2 1.0 0.027918 0.036594 0.826715 Biso 1.000000 C
C3 1.0 0.969779 0.536502 0.681048 Biso 1.000000 C
C4 1.0 0.469779 0.036503 0.181047 Biso 1.000000 C
C5 1.0 0.035260 0.472281 0.680531 Biso 1.000000 C
C6 1.0 0.535260 0.972281 0.180530 Biso 1.000000 C
C7 1.0 0.462324 0.472906 0.327307 Biso 1.000000 C
C8 1.0 0.962327 0.972901 0.827307 Biso 1.000000 C
C9 1.0 0.469779 0.463453 0.681047 Biso 1.000000 C
C10 1.0 0.969781 0.963451 0.181047 Biso 1.000000 C
C11 1.0 0.027915 0.463358 0.326715 Biso 1.000000 C
C12 1.0 0.527920 0.963365 0.826714 Biso 1.000000 C
C13 1.0 0.962324 0.527050 0.327307 Biso 1.000000 C
C14 1.0 0.462328 0.027056 0.827306 Biso 1.000000 C
C15 1.0 0.535260 0.527675 0.680531 Biso 1.000000 C
C16 1.0 0.035261 0.027673 0.180531 Biso 1.000000 C
C17 1.0 0.564791 0.564456 0.503266 Biso 1.000000 C
C18 1.0 0.634838 0.632989 0.499856 Biso 1.000000 C
C19 1.0 0.064793 0.064453 0.003266 Biso 1.000000 C
C20 1.0 0.134840 0.132987 0.999856 Biso 1.000000 C
C21 1.0 0.932906 0.564194 0.504395 Biso 1.000000 C
C22 1.0 0.863037 0.632989 0.502004 Biso 1.000000 C
C23 1.0 0.432908 0.064198 0.004394 Biso 1.000000 C
C24 1.0 0.363039 0.132992 0.002004 Biso 1.000000 C
C25 1.0 0.064791 0.435500 0.503266 Biso 1.000000 C
C26 1.0 0.134839 0.366967 0.499855 Biso 1.000000 C
C27 1.0 0.564793 0.935503 0.003265 Biso 1.000000 C
C28 1.0 0.634841 0.866970 0.999855 Biso 1.000000 C
C29 1.0 0.432907 0.435761 0.504395 Biso 1.000000 C
C30 1.0 0.363038 0.366966 0.502004 Biso 1.000000 C
C31 1.0 0.932909 0.935758 0.004395 Biso 1.000000 C
C32 1.0 0.863040 0.866963 0.002004 Biso 1.000000 C
H1 1.0 0.551529 0.566016 0.190715 Biso 1.000000 H
H2 1.0 0.051533 0.066011 0.690715 Biso 1.000000 H
H3 1.0 0.946283 0.566207 0.816979 Biso 1.000000 H
H4 1.0 0.446281 0.066205 0.316979 Biso 1.000000 H
H5 1.0 0.064743 0.450022 0.816021 Biso 1.000000 H
H6 1.0 0.564742 0.950019 0.316021 Biso 1.000000 H
H7 1.0 0.432763 0.450906 0.191817 Biso 1.000000 H
H8 1.0 0.932766 0.950901 0.691816 Biso 1.000000 H
H9 1.0 0.446284 0.433748 0.816979 Biso 1.000000 H
H10 1.0 0.946285 0.933747 0.316979 Biso 1.000000 H
H11 1.0 0.051530 0.433940 0.190715 Biso 1.000000 H
H12 1.0 0.551536 0.933949 0.690713 Biso 1.000000 H
H13 1.0 0.932762 0.549049 0.191817 Biso 1.000000 H
H14 1.0 0.432769 0.049058 0.691815 Biso 1.000000 H
H15 1.0 0.564744 0.549934 0.816021 Biso 1.000000 H
H16 1.0 0.064745 0.049933 0.316021 Biso 1.000000 H