From 16705cced52db439f263b4be1b904c0c2a89833f Mon Sep 17 00:00:00 2001 From: speckhard <dts@stanford.edu> Date: Fri, 15 Mar 2019 15:43:46 +0100 Subject: [PATCH] Added elk, elastic parsers. --- .gitmodules | 12 + .vscode/launch.json | 10 + dependencies/nomad-meta-info | 2 +- dependencies/parsers/elastic | 1 + dependencies/parsers/elk | 1 + dependencies/parsers/gulp | 1 + dependencies/parsers/siesta | 1 + nomad/files.py | 1 + nomad/parsing/__init__.py | 28 + tests/data/parsers/elk/Al/DTOTENERGY.OUT | 17 + tests/data/parsers/elk/Al/EFERMI.OUT | 1 + tests/data/parsers/elk/Al/EIGVAL.OUT | 132 + tests/data/parsers/elk/Al/EQATOMS.OUT | 4 + tests/data/parsers/elk/Al/EVALCORE.OUT | 4 + tests/data/parsers/elk/Al/EVALFV.OUT | Bin 0 -> 1040 bytes tests/data/parsers/elk/Al/EVALSV.OUT | Bin 0 -> 1000 bytes tests/data/parsers/elk/Al/EVECFV.OUT | Bin 0 -> 98280 bytes tests/data/parsers/elk/Al/EVECSV.OUT | Bin 0 -> 13240 bytes tests/data/parsers/elk/Al/FERMIDOS.OUT | 19 + tests/data/parsers/elk/Al/GAP.OUT | 19 + tests/data/parsers/elk/Al/GEOMETRY.OUT | 23 + tests/data/parsers/elk/Al/IADIST.OUT | 3 + tests/data/parsers/elk/Al/INFO.OUT | 992 ++ tests/data/parsers/elk/Al/INFO.OUT.annotate | 993 ++ tests/data/parsers/elk/Al/KPOINTS.OUT | 11 + tests/data/parsers/elk/Al/LATTICE.OUT | 41 + tests/data/parsers/elk/Al/LINENGY.OUT | 20 + tests/data/parsers/elk/Al/OCCSV.OUT | Bin 0 -> 1000 bytes tests/data/parsers/elk/Al/RMSDVS.OUT | 17 + tests/data/parsers/elk/Al/STATE.OUT | Bin 0 -> 1259668 bytes tests/data/parsers/elk/Al/SYMCRYS.OUT | 580 + tests/data/parsers/elk/Al/SYMLAT.OUT | 241 + tests/data/parsers/elk/Al/SYMSITE.OUT | 486 + tests/data/parsers/elk/Al/TOTENERGY.OUT | 19 + tests/data/parsers/elk/Al/elk.in | 36 + tests/data/parsers/gulp/example6.got | 682 + tests/data/parsers/siesta/Fe/0_NORMAL_EXIT | 0 tests/data/parsers/siesta/Fe/BASIS_ENTHALPY | 4 + .../parsers/siesta/Fe/BASIS_HARRIS_ENTHALPY | 5 + tests/data/parsers/siesta/Fe/CLOCK | 27 + tests/data/parsers/siesta/Fe/FORCE_STRESS | 6 + tests/data/parsers/siesta/Fe/Fe.BONDS | 15 + tests/data/parsers/siesta/Fe/Fe.BONDS_FINAL | 15 + tests/data/parsers/siesta/Fe/Fe.DM | Bin 0 -> 262944 bytes tests/data/parsers/siesta/Fe/Fe.EIG | 3299 +++++ tests/data/parsers/siesta/Fe/Fe.FA | 2 + tests/data/parsers/siesta/Fe/Fe.KP | 1100 ++ tests/data/parsers/siesta/Fe/Fe.ORB_INDX | 5167 ++++++++ tests/data/parsers/siesta/Fe/Fe.STRUCT_OUT | 5 + tests/data/parsers/siesta/Fe/Fe.XV | 5 + tests/data/parsers/siesta/Fe/Fe.alloc | 29 + tests/data/parsers/siesta/Fe/Fe.bands | 403 + tests/data/parsers/siesta/Fe/Fe.fdf | 89 + tests/data/parsers/siesta/Fe/Fe.ion | 6075 +++++++++ tests/data/parsers/siesta/Fe/Fe.ion.xml | 6720 ++++++++++ tests/data/parsers/siesta/Fe/Fe.psf | 2831 ++++ tests/data/parsers/siesta/Fe/Fe.sh | 17 + tests/data/parsers/siesta/Fe/Fe.times | 69 + tests/data/parsers/siesta/Fe/Fe.xml | 10629 ++++++++++++++++ tests/data/parsers/siesta/Fe/INPUT_TMP.24285 | 70 + .../parsers/siesta/Fe/NON_TRIMMED_KP_LIST | 1184 ++ tests/data/parsers/siesta/Fe/OCCS | 2198 ++++ tests/data/parsers/siesta/Fe/TIMES | 69 + tests/data/parsers/siesta/Fe/err.out.log | 0 tests/data/parsers/siesta/Fe/fdf-24349.log | 343 + tests/data/parsers/siesta/Fe/out | 532 + tests/data/parsers/siesta/Fe/out.log | 0 tests/test_parsing.py | 12 +- 68 files changed, 45313 insertions(+), 4 deletions(-) create mode 160000 dependencies/parsers/elastic create mode 160000 dependencies/parsers/elk create mode 160000 dependencies/parsers/gulp create mode 160000 dependencies/parsers/siesta create mode 100644 tests/data/parsers/elk/Al/DTOTENERGY.OUT create mode 100644 tests/data/parsers/elk/Al/EFERMI.OUT create mode 100644 tests/data/parsers/elk/Al/EIGVAL.OUT create mode 100644 tests/data/parsers/elk/Al/EQATOMS.OUT create mode 100644 tests/data/parsers/elk/Al/EVALCORE.OUT create mode 100644 tests/data/parsers/elk/Al/EVALFV.OUT create mode 100644 tests/data/parsers/elk/Al/EVALSV.OUT create mode 100644 tests/data/parsers/elk/Al/EVECFV.OUT create mode 100644 tests/data/parsers/elk/Al/EVECSV.OUT create mode 100644 tests/data/parsers/elk/Al/FERMIDOS.OUT create mode 100644 tests/data/parsers/elk/Al/GAP.OUT create mode 100644 tests/data/parsers/elk/Al/GEOMETRY.OUT create mode 100644 tests/data/parsers/elk/Al/IADIST.OUT create mode 100644 tests/data/parsers/elk/Al/INFO.OUT create mode 100644 tests/data/parsers/elk/Al/INFO.OUT.annotate create mode 100644 tests/data/parsers/elk/Al/KPOINTS.OUT create mode 100644 tests/data/parsers/elk/Al/LATTICE.OUT create mode 100644 tests/data/parsers/elk/Al/LINENGY.OUT create mode 100644 tests/data/parsers/elk/Al/OCCSV.OUT create mode 100644 tests/data/parsers/elk/Al/RMSDVS.OUT create mode 100644 tests/data/parsers/elk/Al/STATE.OUT create mode 100644 tests/data/parsers/elk/Al/SYMCRYS.OUT create mode 100644 tests/data/parsers/elk/Al/SYMLAT.OUT create mode 100644 tests/data/parsers/elk/Al/SYMSITE.OUT create mode 100644 tests/data/parsers/elk/Al/TOTENERGY.OUT create mode 100644 tests/data/parsers/elk/Al/elk.in create mode 100644 tests/data/parsers/gulp/example6.got create mode 100644 tests/data/parsers/siesta/Fe/0_NORMAL_EXIT create mode 100644 tests/data/parsers/siesta/Fe/BASIS_ENTHALPY create mode 100644 tests/data/parsers/siesta/Fe/BASIS_HARRIS_ENTHALPY create mode 100644 tests/data/parsers/siesta/Fe/CLOCK create mode 100644 tests/data/parsers/siesta/Fe/FORCE_STRESS create mode 100644 tests/data/parsers/siesta/Fe/Fe.BONDS create mode 100644 tests/data/parsers/siesta/Fe/Fe.BONDS_FINAL create mode 100644 tests/data/parsers/siesta/Fe/Fe.DM create mode 100644 tests/data/parsers/siesta/Fe/Fe.EIG create mode 100644 tests/data/parsers/siesta/Fe/Fe.FA create mode 100644 tests/data/parsers/siesta/Fe/Fe.KP create mode 100644 tests/data/parsers/siesta/Fe/Fe.ORB_INDX create mode 100644 tests/data/parsers/siesta/Fe/Fe.STRUCT_OUT create mode 100644 tests/data/parsers/siesta/Fe/Fe.XV create mode 100644 tests/data/parsers/siesta/Fe/Fe.alloc create mode 100644 tests/data/parsers/siesta/Fe/Fe.bands create mode 100644 tests/data/parsers/siesta/Fe/Fe.fdf create mode 100644 tests/data/parsers/siesta/Fe/Fe.ion create mode 100644 tests/data/parsers/siesta/Fe/Fe.ion.xml create mode 100644 tests/data/parsers/siesta/Fe/Fe.psf create mode 100644 tests/data/parsers/siesta/Fe/Fe.sh create mode 100644 tests/data/parsers/siesta/Fe/Fe.times create mode 100644 tests/data/parsers/siesta/Fe/Fe.xml create mode 100644 tests/data/parsers/siesta/Fe/INPUT_TMP.24285 create mode 100644 tests/data/parsers/siesta/Fe/NON_TRIMMED_KP_LIST create mode 100644 tests/data/parsers/siesta/Fe/OCCS create mode 100644 tests/data/parsers/siesta/Fe/TIMES create mode 100644 tests/data/parsers/siesta/Fe/err.out.log create mode 100644 tests/data/parsers/siesta/Fe/fdf-24349.log create mode 100644 tests/data/parsers/siesta/Fe/out create mode 100644 tests/data/parsers/siesta/Fe/out.log diff --git a/.gitmodules b/.gitmodules index 8e44070c84..5f407461fe 100644 --- a/.gitmodules +++ b/.gitmodules @@ -82,3 +82,15 @@ [submodule "dependencies/parsers/atk"] path = dependencies/parsers/atk url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-atk +[submodule "dependencies/parsers/gulp"] + path = dependencies/parsers/gulp + url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-gulp +[submodule "dependencies/parsers/siesta"] + path = dependencies/parsers/siesta + url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-siesta +[submodule "dependencies/parsers/elk"] + path = dependencies/parsers/elk + url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-elk +[submodule "dependencies/parsers/elastic"] + path = dependencies/parsers/elastic + url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-elastic diff --git a/.vscode/launch.json b/.vscode/launch.json index a8858ee1ad..d35c159a51 100644 --- a/.vscode/launch.json +++ b/.vscode/launch.json @@ -197,6 +197,16 @@ "-sv", "tests/test_normalizing.py::test_normalizer[parsers/octopus-tests/data/parsers/octopus/stdout.txt]" ] }, + { + "name": "GULP Normalizer", + "type": "python", + "request": "launch", + "cwd": "${workspaceFolder}", + "program": "${workspaceFolder}/.pyenv/bin/pytest", + "args": [ + "-sv", "tests/test_normalizing.py::test_normalizer[parsers/gulp-tests/data/parsers/gulp/example6.got]" + ] + }, { "name": "Python: Current File", "type": "python", diff --git a/dependencies/nomad-meta-info b/dependencies/nomad-meta-info index b232a5fdd1..8c91712627 160000 --- a/dependencies/nomad-meta-info +++ b/dependencies/nomad-meta-info @@ -1 +1 @@ -Subproject commit b232a5fdd11c344656ff1e6ec7a2ed6f787cf49f +Subproject commit 8c917126279cbbecb7adb7e30fc7d641d9a31a78 diff --git a/dependencies/parsers/elastic b/dependencies/parsers/elastic new file mode 160000 index 0000000000..118e138384 --- /dev/null +++ b/dependencies/parsers/elastic @@ -0,0 +1 @@ +Subproject commit 118e1383844c64d521a04be1c5bb26337af8c97f diff --git a/dependencies/parsers/elk b/dependencies/parsers/elk new file mode 160000 index 0000000000..c896645043 --- /dev/null +++ b/dependencies/parsers/elk @@ -0,0 +1 @@ +Subproject commit c89664504361ee2a06f0c9f2961f169af5dae43f diff --git a/dependencies/parsers/gulp b/dependencies/parsers/gulp new file mode 160000 index 0000000000..ceb9a09e03 --- /dev/null +++ b/dependencies/parsers/gulp @@ -0,0 +1 @@ +Subproject commit ceb9a09e031016b0fc366667d79c9b44ea8a5c7f diff --git a/dependencies/parsers/siesta b/dependencies/parsers/siesta new file mode 160000 index 0000000000..63c5268677 --- /dev/null +++ b/dependencies/parsers/siesta @@ -0,0 +1 @@ +Subproject commit 63c5268677f9dfd6a75ee5a8816778975c97109f diff --git a/nomad/files.py b/nomad/files.py index 5480ffafb1..62dfddb37b 100644 --- a/nomad/files.py +++ b/nomad/files.py @@ -423,6 +423,7 @@ class StagingUploadFiles(UploadFiles): target_dir = target_dir.join_dir(prefix, create=True) ext = os.path.splitext(path)[1] if force_archive or ext == '.zip': + print("Here's a zip!") try: with ZipFile(path) as zf: zf.extractall(target_dir.os_path) diff --git a/nomad/parsing/__init__.py b/nomad/parsing/__init__.py index 9676395f9e..647ea7585b 100644 --- a/nomad/parsing/__init__.py +++ b/nomad/parsing/__init__.py @@ -316,7 +316,35 @@ parsers = [ mainfile_name_re=r'^.*\.nc', # The previously used mime type r'application/x-netcdf' wasn't found by magic library. mainfile_mime_re=r'application/octet-stream' + ), + LegacyParser( + name='parsers/gulp', + parser_class_name='gulpparser.GULPParser', + mainfile_contents_re=( + r'\s*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*' + r'\*\*\*\*\*\*\*\*\*\*\*\*\*\s*' + r'\s*\*\s*GENERAL UTILITY LATTICE PROGRAM\s*\*\s*') + ), + LegacyParser( + name='parsers/siesta', + parser_class_name='siestaparser.SiestaParser', + mainfile_contents_re=( + r'(Siesta Version: siesta-|SIESTA [0-9]\.[0-9]\.[0-9])') + ), + LegacyParser( + name='parsers/elk', + parser_class_name='elkparser.ElkParser', + mainfile_contents_re=( + r'\s*\+-----------+\+\s*' + r'\s*\| Elk version (P?<version>[0-9.a-zA-Z]+) started \|\s*' + r'\s*\+----------+\+\s*') + ), + LegacyParser( + name='parsers/elastic', + parser_class_name='elasticparser.ElasticParser', + mainfile_contents_re=r'\s*Order of elastic constants\s*=\s*[0-9]+\s*' ) + ] """ Instanciation and constructor based config of all parsers. """ diff --git a/tests/data/parsers/elk/Al/DTOTENERGY.OUT b/tests/data/parsers/elk/Al/DTOTENERGY.OUT new file mode 100644 index 0000000000..310d85c227 --- /dev/null +++ b/tests/data/parsers/elk/Al/DTOTENERGY.OUT @@ -0,0 +1,17 @@ + 0.1198769544E-02 + 0.2799643479E-02 + 0.1175652643E-01 + 0.2392171444E-01 + 0.3584530053E-01 + 0.4335915746E-01 + 0.4394082265E-01 + 0.3804421405E-01 + 0.2847828394E-01 + 0.1859043836E-01 + 0.1066293543E-01 + 0.5410512229E-02 + 0.2441357323E-02 + 0.9817180543E-03 + 0.3518649715E-03 + 0.1126689946E-03 + 0.3257301847E-04 diff --git a/tests/data/parsers/elk/Al/EFERMI.OUT b/tests/data/parsers/elk/Al/EFERMI.OUT new file mode 100644 index 0000000000..80b53d7533 --- /dev/null +++ b/tests/data/parsers/elk/Al/EFERMI.OUT @@ -0,0 +1 @@ + 0.2674453034 diff --git a/tests/data/parsers/elk/Al/EIGVAL.OUT b/tests/data/parsers/elk/Al/EIGVAL.OUT new file mode 100644 index 0000000000..f24f5a5d85 --- /dev/null +++ b/tests/data/parsers/elk/Al/EIGVAL.OUT @@ -0,0 +1,132 @@ + 10 : 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0.369236975143E-01 + 0.369239069369E-01 + 0.369239752487E-01 + 0.369239937401E-01 + 0.369239977553E-01 + 0.369239984296E-01 + 0.369239985193E-01 diff --git a/tests/data/parsers/elk/Al/GEOMETRY.OUT b/tests/data/parsers/elk/Al/GEOMETRY.OUT new file mode 100644 index 0000000000..fc65b10898 --- /dev/null +++ b/tests/data/parsers/elk/Al/GEOMETRY.OUT @@ -0,0 +1,23 @@ + +scale + 1.0 + +scale1 + 1.0 + +scale2 + 1.0 + +scale3 + 1.0 + +avec + 3.826700000 3.826700000 0.000000000 + 3.826700000 0.000000000 3.826700000 + 0.000000000 3.826700000 3.826700000 + +atoms + 1 : nspecies +'Al.in' : spfname + 1 : natoms; atpos, bfcmt below + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 diff --git a/tests/data/parsers/elk/Al/IADIST.OUT b/tests/data/parsers/elk/Al/IADIST.OUT new file mode 100644 index 0000000000..cdff1618d2 --- /dev/null +++ b/tests/data/parsers/elk/Al/IADIST.OUT @@ -0,0 +1,3 @@ + +Distance between is = 1 (Al), ia = 1 and + is = 1 (Al), ia = 1 : 0.000000000 diff --git a/tests/data/parsers/elk/Al/INFO.OUT b/tests/data/parsers/elk/Al/INFO.OUT new file mode 100644 index 0000000000..2494bd2df6 --- /dev/null +++ b/tests/data/parsers/elk/Al/INFO.OUT @@ -0,0 +1,992 @@ ++----------------------------+ +| Elk version 4.0.15 started | ++----------------------------+ + +Date (YYYY-MM-DD) : 2016-08-03 +Time (hh:mm:ss) : 10:33:05 + +Notes : + Simple calculation of the ground state of aluminium. Must check convergence + with respect to k-point set later. + Run by H. Golightly + +All units are atomic (Hartree, Bohr, etc.) + ++-------------------------------------------------+ +| Ground-state run starting from atomic densities | ++-------------------------------------------------+ + +Lattice vectors : + 3.826700000 3.826700000 0.000000000 + 3.826700000 0.000000000 3.826700000 + 0.000000000 3.826700000 3.826700000 + +Reciprocal lattice vectors : + 0.8209665387 0.8209665387 -0.8209665387 + 0.8209665387 -0.8209665387 0.8209665387 + -0.8209665387 0.8209665387 0.8209665387 + +Unit cell volume : 112.0735800 +Brillouin zone volume : 2.213280003 + +Species : 1 (Al) + parameters loaded from : Al.in + name : aluminium + nuclear charge : -13.00000000 + electronic charge : 13.00000000 + atomic mass : 49184.33492 + muffin-tin radius : 2.200000000 + number of radial points in muffin-tin : 397 + number on inner part of muffin-tin : 273 + atomic positions (lattice), magnetic fields (Cartesian) : + 1 : 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + +Total number of atoms per unit cell : 1 + +Spin treatment : + spin-unpolarised + +Number of Bravais lattice symmetries : 48 +Number of crystal symmetries : 48 +Crystal has inversion symmetry +Real symmetric eigensolver will be used + +k-point grid : 4 4 4 +k-point offset : 0.5000000000 0.5000000000 0.5000000000 +k-point set is reduced with full crystal symmetry group +Total number of k-points : 10 + +Muffin-tin radius times maximum |G+k| : 7.000000000 + using average radius +Maximum |G+k| for APW functions : 3.181818182 +Maximum (1/2)|G+k|^2 : 5.061983471 +Maximum |G| for potential and density : 12.00000000 +Constant for pseudocharge density : 7 +Radial integration step length : 4 + +G-vector grid sizes : 24 24 24 +Number of G-vectors : 3287 + +Maximum angular momentum used for + APW functions : 8 + H and O matrix elements outer loop : 7 + outer part of muffin-tin : 7 + inner part of muffin-tin : 3 + +Total nuclear charge : -13.00000000 +Total core charge : 4.000000000 +Total valence charge : 9.000000000 +Total excess charge : 0.000000000 +Total electronic charge : 13.00000000 + +Effective Wigner radius, r_s : 1.272009713 + +Number of empty states : 4 +Total number of valence states : 9 +Total number of core states : 4 + +Total number of local-orbitals : 7 + +Exchange-correlation functional : 3 0 0 + Perdew-Wang/Ceperley-Alder, Phys. Rev. B 45, 13244 (1992) + Local density approximation (LDA) + +Smearing type : 3 + Fermi-Dirac +Smearing width : 0.1000000000E-02 +Effective electronic temperature (K) : 315.7750425 + +Mixing type : 1 + Adaptive linear mixing + +Density and potential initialised from atomic data + ++------------------------------+ +| Self-consistent loop started | ++------------------------------+ + ++--------------------+ +| Loop number : 1 | ++--------------------+ + +Energies : + Fermi : 0.215413493034 + sum of eigenvalues : -129.458254279 + electron kinetic : 241.701644717 + core electron kinetic : 179.611645457 + Coulomb : -466.138141516 + Coulomb potential : -347.809442717 + nuclear-nuclear : -42.2830580138 + electron-nuclear : -499.900724288 + Hartree : 76.0456407855 + Madelung : -292.233420158 + xc potential : -23.3504562794 + exchange : -16.6911650609 + correlation : -0.988204423318 + electron entropic : -0.260340444522E-03 + total energy : -242.116126624 + +Density of states at Fermi energy : 93.79381046 + (states/Hartree/unit cell) + +Estimated indirect band gap : 0.3679077322E-01 + from k-point 9 to k-point 7 +Estimated direct band gap : 0.8695883208E-01 + at k-point 6 + +Charges : + core : 4.000000000 + valence : 9.000000000 + interstitial : 1.787254820 + muffin-tins (core leakage) + species : 1 (Al) + atom 1 : 11.21274518 ( 0.5217320705E-03) + total in muffin-tins : 11.21274518 + total calculated charge : 12.99035933 + total charge : 13.00000000 + error : 0.9640672526E-02 + +Time (CPU seconds) : 0.39 + ++--------------------+ +| Loop number : 2 | ++--------------------+ + +Energies : + Fermi : 0.220533363087 + sum of eigenvalues : -129.438329032 + electron kinetic : 241.733476828 + core electron kinetic : 179.617408085 + Coulomb : -466.168724793 + Coulomb potential : -347.818104100 + nuclear-nuclear : -42.2830580138 + electron-nuclear : -499.953229457 + Hartree : 76.0675626783 + Madelung : -292.259672742 + xc potential : -23.3537017594 + exchange : -16.6935508140 + correlation : -0.988266279303 + electron entropic : -0.260334804942E-03 + total energy : -242.117325393 + +Density of states at Fermi energy : 93.79313701 + (states/Hartree/unit cell) + +Estimated indirect band gap : 0.3680449606E-01 + from k-point 9 to k-point 7 +Estimated direct band gap : 0.8695520291E-01 + at k-point 6 + +Charges : + core : 4.000000000 + valence : 9.000000000 + interstitial : 1.785934033 + muffin-tins (core leakage) + species : 1 (Al) + atom 1 : 11.21406597 ( 0.5185852206E-03) + total in muffin-tins : 11.21406597 + total calculated charge : 12.99036070 + total charge : 13.00000000 + error : 0.9639295173E-02 + +RMS change in Kohn-Sham potential (target) : 0.1498680606 ( 0.1000000000E-05) +Absolute change in total energy (target) : 0.1198769544E-02 ( 0.1000000000E-03) + +Time (CPU seconds) : 0.47 + ++--------------------+ +| Loop number : 3 | ++--------------------+ + +Energies : + Fermi : 0.227461996191 + sum of eigenvalues : -129.408444359 + electron kinetic : 241.777914729 + core electron kinetic : 179.623945696 + Coulomb : -466.206976186 + Coulomb potential : -347.828563939 + nuclear-nuclear : -42.2830580138 + electron-nuclear : -500.019272406 + Hartree : 76.0953542335 + Madelung : -292.292694217 + xc potential : -23.3577951488 + exchange : -16.6965594216 + correlation : -0.988344850478 + electron entropic : -0.260327947344E-03 + total energy : -242.114226057 + +Density of states at Fermi energy : 93.79231979 + (states/Hartree/unit cell) + +Estimated indirect band gap : 0.3682288009E-01 + from k-point 9 to k-point 7 +Estimated direct band gap : 0.8695035160E-01 + at k-point 6 + +Charges : + core : 4.000000000 + valence : 9.000000000 + interstitial : 1.784199860 + muffin-tins (core leakage) + species : 1 (Al) + atom 1 : 11.21580014 ( 0.5145179352E-03) + total in muffin-tins : 11.21580014 + total calculated charge : 12.99036341 + total charge : 13.00000000 + error : 0.9636590521E-02 + +RMS change in Kohn-Sham potential (target) : 0.1274020150 ( 0.1000000000E-05) +Absolute change in total energy (target) : 0.2799643479E-02 ( 0.1000000000E-03) + +Time (CPU seconds) : 0.57 + ++--------------------+ +| Loop number : 4 | ++--------------------+ + +Energies : + Fermi : 0.235343100742 + sum of eigenvalues : -129.369866489 + electron kinetic : 241.830537299 + core electron kinetic : 179.629828165 + Coulomb : -466.245397261 + Coulomb potential : -347.838438974 + nuclear-nuclear : -42.2830580138 + electron-nuclear : -500.086239520 + Hartree : 76.1239002733 + Madelung : -292.326177774 + xc potential : -23.3619648139 + exchange : -16.6996233655 + correlation : -0.988425792769 + electron entropic : -0.260321157853E-03 + total energy : -242.103169442 + +Density of states at Fermi energy : 93.79151253 + (states/Hartree/unit cell) + +Estimated indirect band gap : 0.3684345581E-01 + from k-point 9 to k-point 7 +Estimated direct band gap : 0.8694537864E-01 + at k-point 6 + +Charges : + core : 4.000000000 + valence : 9.000000000 + interstitial : 1.782320973 + muffin-tins (core leakage) + species : 1 (Al) + atom 1 : 11.21767903 ( 0.5101984586E-03) + total in muffin-tins : 11.21767903 + total calculated charge : 12.99036786 + total charge : 13.00000000 + error : 0.9632136640E-02 + +RMS change in Kohn-Sham potential (target) : 0.1019800730 ( 0.1000000000E-05) +Absolute change in total energy (target) : 0.1175652643E-01 ( 0.1000000000E-03) + +Time (CPU seconds) : 0.66 + ++--------------------+ +| Loop number : 5 | ++--------------------+ + +Energies : + Fermi : 0.243262785694 + sum of eigenvalues : -129.325201151 + electron kinetic : 241.886467846 + core electron kinetic : 179.634598851 + Coulomb : -466.277670476 + Coulomb potential : -347.846158160 + nuclear-nuclear : -42.2830580138 + electron-nuclear : -500.143066764 + Hartree : 76.1484543019 + Madelung : -292.354591396 + xc potential : -23.3655108366 + exchange : -16.7022280784 + correlation : -0.988495834769 + electron entropic : -0.260315432869E-03 + total energy : -242.082186859 + +Density of states at Fermi energy : 93.79083328 + (states/Hartree/unit cell) + +Estimated indirect band gap : 0.3686382351E-01 + from k-point 9 to k-point 7 +Estimated direct band gap : 0.8694136537E-01 + at k-point 6 + +Charges : + core : 4.000000000 + valence : 9.000000000 + interstitial : 1.780559669 + muffin-tins (core leakage) + species : 1 (Al) + atom 1 : 11.21944033 ( 0.5062331018E-03) + total in muffin-tins : 11.21944033 + total calculated charge : 12.99037422 + total charge : 13.00000000 + error : 0.9625779616E-02 + +RMS change in Kohn-Sham potential (target) : 0.7658690802E-01 ( 0.1000000000E-05) +Absolute change in total energy (target) : 0.2392171444E-01 ( 0.1000000000E-03) + +Time (CPU seconds) : 0.75 + ++--------------------+ +| Loop number : 6 | ++--------------------+ + +Energies : + Fermi : 0.250433003052 + sum of eigenvalues : -129.278218804 + electron kinetic : 241.940457286 + core electron kinetic : 179.638306129 + Coulomb : -466.299902224 + Coulomb potential : -347.850656294 + nuclear-nuclear : -42.2830580138 + electron-nuclear : -500.183032125 + Hartree : 76.1661879155 + Madelung : -292.374574076 + xc potential : -23.3680197952 + exchange : -16.7040697111 + correlation : -0.988547026652 + electron entropic : -0.260311187604E-03 + total energy : -242.052321987 + +Density of states at Fermi energy : 93.79033045 + (states/Hartree/unit cell) + +Estimated indirect band gap : 0.3688198307E-01 + from k-point 9 to k-point 7 +Estimated direct band gap : 0.8693915259E-01 + at k-point 6 + +Charges : + core : 4.000000000 + valence : 9.000000000 + interstitial : 1.779105233 + muffin-tins (core leakage) + species : 1 (Al) + atom 1 : 11.22089477 ( 0.5030235057E-03) + total in muffin-tins : 11.22089477 + total calculated charge : 12.99038200 + total charge : 13.00000000 + error : 0.9617999762E-02 + +RMS change in Kohn-Sham potential (target) : 0.5374104026E-01 ( 0.1000000000E-05) +Absolute change in total energy (target) : 0.3584530053E-01 ( 0.1000000000E-03) + +Time (CPU seconds) : 0.84 + ++--------------------+ +| Loop number : 7 | ++--------------------+ + +Energies : + Fermi : 0.256327953199 + sum of eigenvalues : -129.233592122 + electron kinetic : 241.987810094 + core electron kinetic : 179.641276158 + Coulomb : -466.311772689 + Coulomb potential : -347.851945403 + nuclear-nuclear : -42.2830580138 + electron-nuclear : -500.205483947 + Hartree : 76.1767692721 + Madelung : -292.385799987 + xc potential : -23.3694568132 + exchange : -16.7051229493 + correlation : -0.988578302001 + electron entropic : -0.260308379960E-03 + total energy : -242.017924155 + +Density of states at Fermi energy : 93.78999830 + (states/Hartree/unit cell) + +Estimated indirect band gap : 0.3689669567E-01 + from k-point 9 to k-point 7 +Estimated direct band gap : 0.8693886753E-01 + at k-point 6 + +Charges : + core : 4.000000000 + valence : 9.000000000 + interstitial : 1.778038149 + muffin-tins (core leakage) + species : 1 (Al) + atom 1 : 11.22196185 ( 0.5007057386E-03) + total in muffin-tins : 11.22196185 + total calculated charge : 12.99039016 + total charge : 13.00000000 + error : 0.9609837378E-02 + +RMS change in Kohn-Sham potential (target) : 0.3506275469E-01 ( 0.1000000000E-05) +Absolute change in total energy (target) : 0.4335915746E-01 ( 0.1000000000E-03) + +Time (CPU seconds) : 0.94 + ++--------------------+ +| Loop number : 8 | ++--------------------+ + +Energies : + Fermi : 0.260737951022 + sum of eigenvalues : -129.195645050 + electron kinetic : 242.025442370 + core electron kinetic : 179.643825162 + Coulomb : -466.315837562 + Coulomb potential : -347.851013207 + nuclear-nuclear : -42.2830580138 + electron-nuclear : -500.214545891 + Hartree : 76.1817663420 + Madelung : -292.390330959 + xc potential : -23.3700742143 + exchange : -16.7055737771 + correlation : -0.988593845529 + electron entropic : -0.260306726224E-03 + total energy : -241.984823121 + +Density of states at Fermi energy : 93.78980281 + (states/Hartree/unit cell) + +Estimated indirect band gap : 0.3690757046E-01 + from k-point 9 to k-point 7 +Estimated direct band gap : 0.8693993451E-01 + at k-point 6 + +Charges : + core : 4.000000000 + valence : 9.000000000 + interstitial : 1.777338919 + muffin-tins (core leakage) + species : 1 (Al) + atom 1 : 11.22266108 ( 0.4991973807E-03) + total in muffin-tins : 11.22266108 + total calculated charge : 12.99039752 + total charge : 13.00000000 + error : 0.9602478257E-02 + +RMS change in Kohn-Sham potential (target) : 0.2114504095E-01 ( 0.1000000000E-05) +Absolute change in total energy (target) : 0.4394082265E-01 ( 0.1000000000E-03) + +Time (CPU seconds) : 1.03 + ++--------------------+ +| Loop number : 9 | ++--------------------+ + +Energies : + Fermi : 0.263735621085 + sum of eigenvalues : -129.166960757 + electron kinetic : 242.052408382 + core electron kinetic : 179.646039257 + Coulomb : -466.315632908 + Coulomb potential : -347.849147693 + nuclear-nuclear : -42.2830580138 + electron-nuclear : -500.216002095 + Hartree : 76.1834272011 + Madelung : -292.391059062 + xc potential : -23.3702214458 + exchange : -16.7056795123 + correlation : -0.988599768890 + electron entropic : -0.260305874084E-03 + total energy : -241.957764113 + +Density of states at Fermi energy : 93.78970213 + (states/Hartree/unit cell) + +Estimated indirect band gap : 0.3691490571E-01 + from k-point 9 to k-point 7 +Estimated direct band gap : 0.8694150917E-01 + at k-point 6 + +Charges : + core : 4.000000000 + valence : 9.000000000 + interstitial : 1.776928011 + muffin-tins (core leakage) + species : 1 (Al) + atom 1 : 11.22307199 ( 0.4983024910E-03) + total in muffin-tins : 11.22307199 + total calculated charge : 12.99040323 + total charge : 13.00000000 + error : 0.9596767528E-02 + +RMS change in Kohn-Sham potential (target) : 0.1170351762E-01 ( 0.1000000000E-05) +Absolute change in total energy (target) : 0.3804421405E-01 ( 0.1000000000E-03) + +Time (CPU seconds) : 1.12 + ++--------------------+ +| Loop number : 10 | ++--------------------+ + +Energies : + Fermi : 0.265579911211 + sum of eigenvalues : -129.147784360 + electron kinetic : 242.069734152 + core electron kinetic : 179.647828451 + Coulomb : -466.314020069 + Coulomb potential : -347.847335602 + nuclear-nuclear : -42.2830580138 + electron-nuclear : -500.214588508 + Hartree : 76.1836264531 + Madelung : -292.390352268 + xc potential : -23.3701829102 + exchange : -16.7056494252 + correlation : -0.988601234660 + electron entropic : -0.260305504718E-03 + total energy : -241.938796882 + +Density of states at Fermi energy : 93.78965849 + (states/Hartree/unit cell) + +Estimated indirect band gap : 0.3691940785E-01 + from k-point 9 to k-point 7 +Estimated direct band gap : 0.8694293801E-01 + at k-point 6 + +Charges : + core : 4.000000000 + valence : 9.000000000 + interstitial : 1.776710844 + muffin-tins (core leakage) + species : 1 (Al) + atom 1 : 11.22328916 ( 0.4978125167E-03) + total in muffin-tins : 11.22328916 + total calculated charge : 12.99040705 + total charge : 13.00000000 + error : 0.9592951561E-02 + +RMS change in Kohn-Sham potential (target) : 0.5895713568E-02 ( 0.1000000000E-05) +Absolute change in total energy (target) : 0.2847828394E-01 ( 0.1000000000E-03) + +Time (CPU seconds) : 1.21 + ++--------------------+ +| Loop number : 11 | ++--------------------+ + +Energies : + Fermi : 0.266600835897 + sum of eigenvalues : -129.136484966 + electron kinetic : 242.079659217 + core electron kinetic : 179.649103915 + Coulomb : -466.312525435 + Coulomb potential : -347.846029477 + nuclear-nuclear : -42.2830580138 + electron-nuclear : -500.212905366 + Hartree : 76.1834379447 + Madelung : -292.389510697 + xc potential : -23.3701147065 + exchange : -16.7055982216 + correlation : -0.988601270089 + electron entropic : -0.260305381738E-03 + total energy : -241.927326015 + +Density of states at Fermi energy : 93.78964396 + (states/Hartree/unit cell) + +Estimated indirect band gap : 0.3692190717E-01 + from k-point 9 to k-point 7 +Estimated direct band gap : 0.8694394044E-01 + at k-point 6 + +Charges : + core : 4.000000000 + valence : 9.000000000 + interstitial : 1.776607767 + muffin-tins (core leakage) + species : 1 (Al) + atom 1 : 11.22339223 ( 0.4975629894E-03) + total in muffin-tins : 11.22339223 + total calculated charge : 12.99040924 + total charge : 13.00000000 + error : 0.9590756673E-02 + +RMS change in Kohn-Sham potential (target) : 0.2676748551E-02 ( 0.1000000000E-05) +Absolute change in total energy (target) : 0.1859043836E-01 ( 0.1000000000E-03) + +Time (CPU seconds) : 1.30 + ++--------------------+ +| Loop number : 12 | ++--------------------+ + +Energies : + Fermi : 0.267105249827 + sum of eigenvalues : -129.130630265 + electron kinetic : 242.084698168 + core electron kinetic : 179.649888291 + Coulomb : -466.311583666 + Coulomb potential : -347.845259801 + nuclear-nuclear : -42.2830580138 + electron-nuclear : -500.211791504 + Hartree : 76.1832658518 + Madelung : -292.388953766 + xc potential : -23.3700686322 + exchange : -16.7055637926 + correlation : -0.988601093205 + electron entropic : -0.260305359678E-03 + total energy : -241.921310689 + +Density of states at Fermi energy : 93.78964136 + (states/Hartree/unit cell) + +Estimated indirect band gap : 0.3692315045E-01 + from k-point 9 to k-point 7 +Estimated direct band gap : 0.8694452531E-01 + at k-point 6 + +Charges : + core : 4.000000000 + valence : 9.000000000 + interstitial : 1.776564303 + muffin-tins (core leakage) + species : 1 (Al) + atom 1 : 11.22343570 ( 0.4974453523E-03) + total in muffin-tins : 11.22343570 + total calculated charge : 12.99041033 + total charge : 13.00000000 + error : 0.9589670219E-02 + +RMS change in Kohn-Sham potential (target) : 0.1082598809E-02 ( 0.1000000000E-05) +Absolute change in total energy (target) : 0.1066293543E-01 ( 0.1000000000E-03) + +Time (CPU seconds) : 1.39 + ++--------------------+ +| Loop number : 13 | ++--------------------+ + +Energies : + Fermi : 0.267325344349 + sum of eigenvalues : -129.127970001 + electron kinetic : 242.086948466 + core electron kinetic : 179.650301430 + Coulomb : -466.311106098 + Coulomb potential : -347.844872347 + nuclear-nuclear : -42.2830580138 + electron-nuclear : -500.211223822 + Hartree : 76.1831757377 + Madelung : -292.388669925 + xc potential : -23.3700461208 + exchange : -16.7055469886 + correlation : -0.988600985083 + electron entropic : -0.260305366202E-03 + total energy : -241.918565911 + +Density of states at Fermi energy : 93.78964213 + (states/Hartree/unit cell) + +Estimated indirect band gap : 0.3692369751E-01 + from k-point 9 to k-point 7 +Estimated direct band gap : 0.8694481952E-01 + at k-point 6 + +Charges : + core : 4.000000000 + valence : 9.000000000 + interstitial : 1.776548436 + muffin-tins (core leakage) + species : 1 (Al) + atom 1 : 11.22345156 ( 0.4973953083E-03) + total in muffin-tins : 11.22345156 + total calculated charge : 12.99041079 + total charge : 13.00000000 + error : 0.9589208341E-02 + +RMS change in Kohn-Sham potential (target) : 0.3845109757E-03 ( 0.1000000000E-05) +Absolute change in total energy (target) : 0.5410512229E-02 ( 0.1000000000E-03) + +Time (CPU seconds) : 1.48 + ++--------------------+ +| Loop number : 14 | ++--------------------+ + +Energies : + Fermi : 0.267408969961 + sum of eigenvalues : -129.126916577 + electron kinetic : 242.087822376 + core electron kinetic : 179.650486917 + Coulomb : -466.310898141 + Coulomb potential : -347.844701965 + nuclear-nuclear : -42.2830580138 + electron-nuclear : -500.210978288 + Hartree : 76.1831381614 + Madelung : -292.388547158 + xc potential : -23.3700369875 + exchange : -16.7055401723 + correlation : -0.988600939657 + electron entropic : -0.260305374467E-03 + total energy : -241.917477182 + +Density of states at Fermi energy : 93.78964311 + (states/Hartree/unit cell) + +Estimated indirect band gap : 0.3692390694E-01 + from k-point 9 to k-point 7 +Estimated direct band gap : 0.8694494876E-01 + at k-point 6 + +Charges : + core : 4.000000000 + valence : 9.000000000 + interstitial : 1.776543643 + muffin-tins (core leakage) + species : 1 (Al) + atom 1 : 11.22345636 ( 0.4973765256E-03) + total in muffin-tins : 11.22345636 + total calculated charge : 12.99041096 + total charge : 13.00000000 + error : 0.9589040414E-02 + +RMS change in Kohn-Sham potential (target) : 0.1177645087E-03 ( 0.1000000000E-05) +Absolute change in total energy (target) : 0.2441357323E-02 ( 0.1000000000E-03) + +Time (CPU seconds) : 1.58 + ++--------------------+ +| Loop number : 15 | ++--------------------+ + +Energies : + Fermi : 0.267436112180 + sum of eigenvalues : -129.126558016 + electron kinetic : 242.088112056 + core electron kinetic : 179.650557012 + Coulomb : -466.310818879 + Coulomb potential : -347.844636328 + nuclear-nuclear : -42.2830580138 + electron-nuclear : -500.210885402 + Hartree : 76.1831245370 + Madelung : -292.388500715 + xc potential : -23.3700337436 + exchange : -16.7055377519 + correlation : -0.988600922903 + electron entropic : -0.260305378927E-03 + total energy : -241.917105803 + +Density of states at Fermi energy : 93.78964363 + (states/Hartree/unit cell) + +Estimated indirect band gap : 0.3692397525E-01 + from k-point 9 to k-point 7 +Estimated direct band gap : 0.8694499768E-01 + at k-point 6 + +Charges : + core : 4.000000000 + valence : 9.000000000 + interstitial : 1.776542531 + muffin-tins (core leakage) + species : 1 (Al) + atom 1 : 11.22345747 ( 0.4973705460E-03) + total in muffin-tins : 11.22345747 + total calculated charge : 12.99041101 + total charge : 13.00000000 + error : 0.9588989295E-02 + +RMS change in Kohn-Sham potential (target) : 0.3036376550E-04 ( 0.1000000000E-05) +Absolute change in total energy (target) : 0.9817180543E-03 ( 0.1000000000E-03) + +Time (CPU seconds) : 1.67 + ++--------------------+ +| Loop number : 16 | ++--------------------+ + +Energies : + Fermi : 0.267443437990 + sum of eigenvalues : -129.126455642 + electron kinetic : 242.088191638 + core electron kinetic : 179.650578706 + Coulomb : -466.310792776 + Coulomb potential : -347.844614536 + nuclear-nuclear : -42.2830580138 + electron-nuclear : -500.210854989 + Hartree : 76.1831202260 + Madelung : -292.388485508 + xc potential : -23.3700327438 + exchange : -16.7055370061 + correlation : -0.988600917455 + electron entropic : -0.260305380648E-03 + total energy : -241.916999367 + +Density of states at Fermi energy : 93.78964384 + (states/Hartree/unit cell) + +Estimated indirect band gap : 0.3692399374E-01 + from k-point 9 to k-point 7 +Estimated direct band gap : 0.8694501295E-01 + at k-point 6 + +Charges : + core : 4.000000000 + valence : 9.000000000 + interstitial : 1.776542363 + muffin-tins (core leakage) + species : 1 (Al) + atom 1 : 11.22345764 ( 0.4973689179E-03) + total in muffin-tins : 11.22345764 + total calculated charge : 12.99041102 + total charge : 13.00000000 + error : 0.9588976663E-02 + +RMS change in Kohn-Sham potential (target) : 0.6391586028E-05 ( 0.1000000000E-05) +Absolute change in total energy (target) : 0.3518649715E-03 ( 0.1000000000E-03) + +Time (CPU seconds) : 1.76 + ++--------------------+ +| Loop number : 17 | ++--------------------+ + +Energies : + Fermi : 0.267445019100 + sum of eigenvalues : -129.126431989 + electron kinetic : 242.088208927 + core electron kinetic : 179.650583941 + Coulomb : -466.310785562 + Coulomb potential : -347.844608437 + nuclear-nuclear : -42.2830580138 + electron-nuclear : -500.210846659 + Hartree : 76.1831191110 + Madelung : -292.388481343 + xc potential : -23.3700324786 + exchange : -16.7055368084 + correlation : -0.988600915877 + electron entropic : -0.260305381211E-03 + total energy : -241.916974665 + +Density of states at Fermi energy : 93.78964390 + (states/Hartree/unit cell) + +Estimated indirect band gap : 0.3692399776E-01 + from k-point 9 to k-point 7 +Estimated direct band gap : 0.8694501655E-01 + at k-point 6 + +Charges : + core : 4.000000000 + valence : 9.000000000 + interstitial : 1.776542358 + muffin-tins (core leakage) + species : 1 (Al) + atom 1 : 11.22345764 ( 0.4973686452E-03) + total in muffin-tins : 11.22345764 + total calculated charge : 12.99041103 + total charge : 13.00000000 + error : 0.9588974360E-02 + +RMS change in Kohn-Sham potential (target) : 0.1081295156E-05 ( 0.1000000000E-05) +Absolute change in total energy (target) : 0.1126689946E-03 ( 0.1000000000E-03) + +Time (CPU seconds) : 1.86 + ++--------------------+ +| Loop number : 18 | ++--------------------+ + +Energies : + Fermi : 0.267445275570 + sum of eigenvalues : -129.126427826 + electron kinetic : 242.088211658 + core electron kinetic : 179.650584835 + Coulomb : -466.310783930 + Coulomb potential : -347.844607063 + nuclear-nuclear : -42.2830580138 + electron-nuclear : -500.210844770 + Hartree : 76.1831188537 + Madelung : -292.388480399 + xc potential : -23.3700324219 + exchange : -16.7055367661 + correlation : -0.988600915517 + electron entropic : -0.260305381403E-03 + total energy : -241.916970259 + +Density of states at Fermi energy : 93.78964393 + (states/Hartree/unit cell) + +Estimated indirect band gap : 0.3692399843E-01 + from k-point 9 to k-point 7 +Estimated direct band gap : 0.8694501701E-01 + at k-point 6 + +Charges : + core : 4.000000000 + valence : 9.000000000 + interstitial : 1.776542362 + muffin-tins (core leakage) + species : 1 (Al) + atom 1 : 11.22345764 ( 0.4973684917E-03) + total in muffin-tins : 11.22345764 + total calculated charge : 12.99041103 + total charge : 13.00000000 + error : 0.9588973969E-02 + +RMS change in Kohn-Sham potential (target) : 0.1979730763E-06 ( 0.1000000000E-05) +Absolute change in total energy (target) : 0.3257301847E-04 ( 0.1000000000E-03) + +Convergence targets achieved + +Time (CPU seconds) : 1.94 + ++--------------------+ +| Loop number : 19 | ++--------------------+ + +Energies : + Fermi : 0.267445303377 + sum of eigenvalues : -129.126427348 + electron kinetic : 242.088211932 + core electron kinetic : 179.650584913 + Coulomb : -466.310783732 + Coulomb potential : -347.844606860 + nuclear-nuclear : -42.2830580138 + electron-nuclear : -500.210844576 + Hartree : 76.1831188582 + Madelung : -292.388480302 + xc potential : -23.3700324195 + exchange : -16.7055367643 + correlation : -0.988600915564 + electron entropic : -0.260305381475E-03 + total energy : -241.916969785 + +Density of states at Fermi energy : 93.78964393 + (states/Hartree/unit cell) + +Estimated indirect band gap : 0.3692399852E-01 + from k-point 9 to k-point 7 +Estimated direct band gap : 0.8694501693E-01 + at k-point 6 + +Charges : + core : 4.000000000 + valence : 9.000000000 + interstitial : 1.776542363 + muffin-tins (core leakage) + species : 1 (Al) + atom 1 : 11.22345764 ( 0.4973685276E-03) + total in muffin-tins : 11.22345764 + total calculated charge : 12.99041103 + total charge : 13.00000000 + error : 0.9588974028E-02 + ++------------------------------+ +| Self-consistent loop stopped | ++------------------------------+ + +Wrote STATE.OUT + +Timings (CPU seconds) : + initialisation : 0.27 + Hamiltonian and overlap matrix set up : 0.37 + first-variational eigenvalue equation : 0.15 + charge density calculation : 0.69 + potential calculation : 0.56 + total : 2.03 + ++----------------------------+ +| Elk version 4.0.15 stopped | ++----------------------------+ diff --git a/tests/data/parsers/elk/Al/INFO.OUT.annotate b/tests/data/parsers/elk/Al/INFO.OUT.annotate new file mode 100644 index 0000000000..6768635618 --- /dev/null +++ b/tests/data/parsers/elk/Al/INFO.OUT.annotate @@ -0,0 +1,993 @@ +# this file contains ANSI colors; use 'less -R' to view it + parser_elk.py:0161 root matcher no|+----------------------------+ + parser_elk.py:0161 header p_start|[7m| Elk version [31m4.0.15[39;49m started [27m|[0m + parser_elk.py:0161 header no|+----------------------------+ + parser_elk.py:0161 header no| + parser_elk.py:0161 header no|Date (YYYY-MM-DD) : 2016-08-03 + parser_elk.py:0161 header no|Time (hh:mm:ss) : 10:33:05 + parser_elk.py:0161 header no| + parser_elk.py:0161 header no|Notes : + parser_elk.py:0161 header no| Simple calculation of the ground state of aluminium. Must check convergence + parser_elk.py:0161 header no| with respect to k-point set later. + parser_elk.py:0161 header no| Run by H. Golightly + parser_elk.py:0161 header no| + parser_elk.py:0161 header no|All units are atomic (Hartree, Bohr, etc.) + parser_elk.py:0161 header no| + parser_elk.py:0161 header no|+-------------------------------------------------+ + parser_elk.py:0103 input start|[7m| Ground-state run starting from atomic densities | +[27m parser_elk.py:0103 input no|+-------------------------------------------------+ + parser_elk.py:0103 input no| + parser_elk.py:0063 UNNAMED p_start|[7mLattice vectors :[27m[0m + parser_elk.py:0063 UNNAMED p_start|[7m [31m3.826700000[39;49m [31m3.826700000[39;49m [31m0.000000000[39;49m[27m [0m + parser_elk.py:0063 UNNAMED p_start|[7m [31m3.826700000[39;49m [31m0.000000000[39;49m [31m3.826700000[39;49m[27m [0m + parser_elk.py:0063 UNNAMED p_start|[7m [31m0.000000000[39;49m [31m3.826700000[39;49m [31m3.826700000[39;49m[27m [0m + parser_elk.py:0063 UNNAMED no| + parser_elk.py:0069 UNNAMED p_start|[7mReciprocal lattice vectors :[27m[0m + parser_elk.py:0069 UNNAMED p_start|[7m [31m0.8209665387[39;49m [31m0.8209665387[39;49m [31m-0.8209665387[39;49m[27m [0m + parser_elk.py:0069 UNNAMED p_start|[7m [31m0.8209665387[39;49m [31m-0.8209665387[39;49m [31m0.8209665387[39;49m[27m [0m + parser_elk.py:0069 UNNAMED p_start|[7m [31m-0.8209665387[39;49m [31m0.8209665387[39;49m [31m0.8209665387[39;49m[27m [0m + parser_elk.py:0069 UNNAMED no| + parser_elk.py:0071 UNNAMED p_start|[7mUnit cell volume : [31m112.0735800[39;49m[27m [0m + parser_elk.py:0072 UNNAMED p_start|[7mBrillouin zone volume : [31m2.213280003[39;49m[27m [0m + parser_elk.py:0072 UNNAMED no| + parser_elk.py:0079 UNNAMED p_start|[7mSpecies : 1 ([31mAl[39;49m)[27m[0m + parser_elk.py:0079 UNNAMED no| parameters loaded from : Al.in + parser_elk.py:0079 UNNAMED no| name : aluminium + parser_elk.py:0079 UNNAMED no| nuclear charge : -13.00000000 + parser_elk.py:0079 UNNAMED no| electronic charge : 13.00000000 + parser_elk.py:0079 UNNAMED no| atomic mass : 49184.33492 + parser_elk.py:0075 UNNAMED p_start|[7m muffin-tin radius : [31m2.200000000[39;49m[27m [0m + parser_elk.py:0076 UNNAMED p_start|[7m number of radial points in muffin-tin : [31m397[39;49m[27m[0m + parser_elk.py:0076 UNNAMED no| number on inner part of muffin-tin : 273 + parser_elk.py:0079 UNNAMED start|[7m atomic positions (lattice), magnetic fields (Cartesian) : +[27m parser_elk.py:0079 UNNAMED p_start|[7m [31m1[39;49m : [31m0.00000000[39;49m [31m0.00000000[39;49m [31m0.00000000[39;49m[27m 0.00000000 0.00000000 0.00000000[0m + parser_elk.py:0079 UNNAMED no| + parser_elk.py:0079 UNNAMED no|Total number of atoms per unit cell : 1 + parser_elk.py:0079 UNNAMED no| + parser_elk.py:0079 UNNAMED no|Spin treatment : + parser_elk.py:0079 UNNAMED no| spin-unpolarised + parser_elk.py:0079 UNNAMED no| + parser_elk.py:0079 UNNAMED no|Number of Bravais lattice symmetries : 48 + parser_elk.py:0079 UNNAMED no|Number of crystal symmetries : 48 + parser_elk.py:0079 UNNAMED no|Crystal has inversion symmetry + parser_elk.py:0079 UNNAMED no|Real symmetric eigensolver will be used + parser_elk.py:0079 UNNAMED no| + parser_elk.py:0082 UNNAMED p_start|[7mk-point grid : [31m4[39;49m [31m4[39;49m [31m4[39;49m[27m[0m + parser_elk.py:0083 UNNAMED p_start|[7mk-point offset : [31m0.5000000000[39;49m [31m0.5000000000[39;49m [31m0.5000000000[39;49m[27m [0m + parser_elk.py:0083 UNNAMED no|k-point set is reduced with full crystal symmetry group + parser_elk.py:0084 UNNAMED p_start|[7mTotal number of k-points : [31m10[39;49m[27m[0m + parser_elk.py:0084 UNNAMED no| + parser_elk.py:0085 UNNAMED p_start|[7mMuffin-tin radius times maximum |G+k| : [31m7.000000000[39;49m[27m [0m + parser_elk.py:0085 UNNAMED no| using average radius + parser_elk.py:0086 UNNAMED p_start|[7mMaximum |G+k| for APW functions : [31m3.181818182[39;49m[27m [0m + parser_elk.py:0086 UNNAMED no|Maximum (1/2)|G+k|^2 : 5.061983471 + parser_elk.py:0087 UNNAMED p_start|[7mMaximum |G| for potential and density : [31m12.00000000[39;49m[27m [0m + parser_elk.py:0087 UNNAMED no|Constant for pseudocharge density : 7 + parser_elk.py:0087 UNNAMED no|Radial integration step length : 4 + parser_elk.py:0087 UNNAMED no| + parser_elk.py:0088 UNNAMED p_start|[7mG-vector grid sizes : [31m24[39;49m [31m24[39;49m [31m24[39;49m[27m[0m + parser_elk.py:0089 UNNAMED p_start|[7mNumber of G-vectors : [31m3287[39;49m[27m[0m + parser_elk.py:0089 UNNAMED no| + parser_elk.py:0092 UNNAMED start|[7mMaximum angular momentum used for +[27m parser_elk.py:0092 UNNAMED p_start|[7m APW functions : [31m8[39;49m[27m[0m + parser_elk.py:0092 UNNAMED no| H and O matrix elements outer loop : 7 + parser_elk.py:0092 UNNAMED no| outer part of muffin-tin : 7 + parser_elk.py:0092 UNNAMED no| inner part of muffin-tin : 3 + parser_elk.py:0092 UNNAMED no| + parser_elk.py:0094 UNNAMED p_start|[7mTotal nuclear charge : [31m-13.00000000[39;49m[27m [0m + parser_elk.py:0095 UNNAMED p_start|[7mTotal core charge : [31m4.000000000[39;49m[27m [0m + parser_elk.py:0096 UNNAMED p_start|[7mTotal valence charge : [31m9.000000000[39;49m[27m [0m + parser_elk.py:0096 UNNAMED no|Total excess charge : 0.000000000 + parser_elk.py:0097 UNNAMED p_start|[7mTotal electronic charge : [31m13.00000000[39;49m[27m [0m + parser_elk.py:0097 UNNAMED no| + parser_elk.py:0098 UNNAMED p_start|[7mEffective Wigner radius, r_s : [31m1.272009713[39;49m[27m [0m + parser_elk.py:0098 UNNAMED no| + parser_elk.py:0099 UNNAMED p_start|[7mNumber of empty states : [31m4[39;49m[27m[0m + parser_elk.py:0100 UNNAMED p_start|[7mTotal number of valence states : [31m9[39;49m[27m[0m + parser_elk.py:0101 UNNAMED p_start|[7mTotal number of core states : [31m4[39;49m[27m[0m + parser_elk.py:0101 UNNAMED no| + parser_elk.py:0102 UNNAMED p_start|[7mTotal number of local-orbitals : [31m7[39;49m[27m[0m + parser_elk.py:0102 UNNAMED no| + parser_elk.py:0102 UNNAMED no|Exchange-correlation functional : 3 0 0 + parser_elk.py:0102 UNNAMED no| Perdew-Wang/Ceperley-Alder, Phys. Rev. B 45, 13244 (1992) + parser_elk.py:0102 UNNAMED no| Local density approximation (LDA) + parser_elk.py:0102 UNNAMED no| + parser_elk.py:0102 UNNAMED no|Smearing type : 3 + parser_elk.py:0102 UNNAMED no| Fermi-Dirac + parser_elk.py:0103 UNNAMED p_start|[7mSmearing width : [31m0.1000000000[39;49m[27mE-02[0m + parser_elk.py:0103 UNNAMED no|Effective electronic temperature (K) : 315.7750425 + parser_elk.py:0103 UNNAMED no| + parser_elk.py:0103 UNNAMED no|Mixing type : 1 + parser_elk.py:0103 UNNAMED no| Adaptive linear mixing + parser_elk.py:0103 UNNAMED no| + parser_elk.py:0103 UNNAMED no|Density and potential initialised from atomic data + parser_elk.py:0103 UNNAMED no| + parser_elk.py:0103 UNNAMED no|+------------------------------+ + parser_elk.py:0161 ation iteration p_start|[7m| Self-consistent loop started |[27m[0m + parser_elk.py:0161 ation iteration no|+------------------------------+ + parser_elk.py:0161 ation iteration no| + parser_elk.py:0161 ation iteration no|+--------------------+ + parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 1 |[0m + parser_elk.py:0135 scfi totE no|+--------------------+ + parser_elk.py:0135 scfi totE no| + parser_elk.py:0135 scfi totE no|Energies : + parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.215413493034[39;49m[27m [0m + parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.458254279[39;49m[27m [0m + parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m241.701644717[39;49m[27m [0m + parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.611645457[39;49m[27m [0m + parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.138141516[39;49m[27m [0m + parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.809442717[39;49m[27m [0m + parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m + parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-499.900724288[39;49m[27m [0m + parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.0456407855[39;49m[27m [0m + parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.233420158[39;49m[27m [0m + parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3504562794[39;49m[27m [0m + parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.6911650609[39;49m[27m [0m + parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988204423318[39;49m[27m [0m + parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260340444522[39;49m[27mE-03[0m + parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-242.116126624[39;49m[27m [0m + parser_elk.py:0129 UNNAMED no| + parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.79381046[39;49m[27m [0m + parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell) + parser_elk.py:0130 UNNAMED no| + parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3679077322[39;49m[27mE-01[0m + parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7 + parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8695883208[39;49m[27mE-01[0m + parser_elk.py:0132 UNNAMED no| at k-point 6 + parser_elk.py:0132 UNNAMED no| + parser_elk.py:0132 UNNAMED no|Charges : + parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m + parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m + parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.787254820[39;49m[27m [0m + parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage) + parser_elk.py:0135 UNNAMED no| species : 1 (Al) + parser_elk.py:0135 UNNAMED no| atom 1 : 11.21274518 ( 0.5217320705E-03) + parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.21274518 + parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99035933 + parser_elk.py:0135 UNNAMED no| total charge : 13.00000000 + parser_elk.py:0135 UNNAMED no| error : 0.9640672526E-02 + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 0.39 + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|+--------------------+ + parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 2 |[0m + parser_elk.py:0135 scfi totE no|+--------------------+ + parser_elk.py:0135 scfi totE no| + parser_elk.py:0135 scfi totE no|Energies : + parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.220533363087[39;49m[27m [0m + parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.438329032[39;49m[27m [0m + parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m241.733476828[39;49m[27m [0m + parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.617408085[39;49m[27m [0m + parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.168724793[39;49m[27m [0m + parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.818104100[39;49m[27m [0m + parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m + parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-499.953229457[39;49m[27m [0m + parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.0675626783[39;49m[27m [0m + parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.259672742[39;49m[27m [0m + parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3537017594[39;49m[27m [0m + parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.6935508140[39;49m[27m [0m + parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988266279303[39;49m[27m [0m + parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260334804942[39;49m[27mE-03[0m + parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-242.117325393[39;49m[27m [0m + parser_elk.py:0129 UNNAMED no| + parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.79313701[39;49m[27m [0m + parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell) + parser_elk.py:0130 UNNAMED no| + parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3680449606[39;49m[27mE-01[0m + parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7 + parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8695520291[39;49m[27mE-01[0m + parser_elk.py:0132 UNNAMED no| at k-point 6 + parser_elk.py:0132 UNNAMED no| + parser_elk.py:0132 UNNAMED no|Charges : + parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m + parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m + parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.785934033[39;49m[27m [0m + parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage) + parser_elk.py:0135 UNNAMED no| species : 1 (Al) + parser_elk.py:0135 UNNAMED no| atom 1 : 11.21406597 ( 0.5185852206E-03) + parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.21406597 + parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99036070 + parser_elk.py:0135 UNNAMED no| total charge : 13.00000000 + parser_elk.py:0135 UNNAMED no| error : 0.9639295173E-02 + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.1498680606 ( 0.1000000000E-05) + parser_elk.py:0135 UNNAMED no|Absolute change in total energy (target) : 0.1198769544E-02 ( 0.1000000000E-03) + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 0.47 + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|+--------------------+ + parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 3 |[0m + parser_elk.py:0135 scfi totE no|+--------------------+ + parser_elk.py:0135 scfi totE no| + parser_elk.py:0135 scfi totE no|Energies : + parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.227461996191[39;49m[27m [0m + parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.408444359[39;49m[27m [0m + parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m241.777914729[39;49m[27m [0m + parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.623945696[39;49m[27m [0m + parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.206976186[39;49m[27m [0m + parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.828563939[39;49m[27m [0m + parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m + parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-500.019272406[39;49m[27m [0m + parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.0953542335[39;49m[27m [0m + parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.292694217[39;49m[27m [0m + parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3577951488[39;49m[27m [0m + parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.6965594216[39;49m[27m [0m + parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988344850478[39;49m[27m [0m + parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260327947344[39;49m[27mE-03[0m + parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-242.114226057[39;49m[27m [0m + parser_elk.py:0129 UNNAMED no| + parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.79231979[39;49m[27m [0m + parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell) + parser_elk.py:0130 UNNAMED no| + parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3682288009[39;49m[27mE-01[0m + parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7 + parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8695035160[39;49m[27mE-01[0m + parser_elk.py:0132 UNNAMED no| at k-point 6 + parser_elk.py:0132 UNNAMED no| + parser_elk.py:0132 UNNAMED no|Charges : + parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m + parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m + parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.784199860[39;49m[27m [0m + parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage) + parser_elk.py:0135 UNNAMED no| species : 1 (Al) + parser_elk.py:0135 UNNAMED no| atom 1 : 11.21580014 ( 0.5145179352E-03) + parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.21580014 + parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99036341 + parser_elk.py:0135 UNNAMED no| total charge : 13.00000000 + parser_elk.py:0135 UNNAMED no| error : 0.9636590521E-02 + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.1274020150 ( 0.1000000000E-05) + parser_elk.py:0135 UNNAMED no|Absolute change in total energy (target) : 0.2799643479E-02 ( 0.1000000000E-03) + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 0.57 + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|+--------------------+ + parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 4 |[0m + parser_elk.py:0135 scfi totE no|+--------------------+ + parser_elk.py:0135 scfi totE no| + parser_elk.py:0135 scfi totE no|Energies : + parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.235343100742[39;49m[27m [0m + parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.369866489[39;49m[27m [0m + parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m241.830537299[39;49m[27m [0m + parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.629828165[39;49m[27m [0m + parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.245397261[39;49m[27m [0m + parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.838438974[39;49m[27m [0m + parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m + parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-500.086239520[39;49m[27m [0m + parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.1239002733[39;49m[27m [0m + parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.326177774[39;49m[27m [0m + parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3619648139[39;49m[27m [0m + parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.6996233655[39;49m[27m [0m + parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988425792769[39;49m[27m [0m + parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260321157853[39;49m[27mE-03[0m + parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-242.103169442[39;49m[27m [0m + parser_elk.py:0129 UNNAMED no| + parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.79151253[39;49m[27m [0m + parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell) + parser_elk.py:0130 UNNAMED no| + parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3684345581[39;49m[27mE-01[0m + parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7 + parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8694537864[39;49m[27mE-01[0m + parser_elk.py:0132 UNNAMED no| at k-point 6 + parser_elk.py:0132 UNNAMED no| + parser_elk.py:0132 UNNAMED no|Charges : + parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m + parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m + parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.782320973[39;49m[27m [0m + parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage) + parser_elk.py:0135 UNNAMED no| species : 1 (Al) + parser_elk.py:0135 UNNAMED no| atom 1 : 11.21767903 ( 0.5101984586E-03) + parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.21767903 + parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99036786 + parser_elk.py:0135 UNNAMED no| total charge : 13.00000000 + parser_elk.py:0135 UNNAMED no| error : 0.9632136640E-02 + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.1019800730 ( 0.1000000000E-05) + parser_elk.py:0135 UNNAMED no|Absolute change in total energy (target) : 0.1175652643E-01 ( 0.1000000000E-03) + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 0.66 + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|+--------------------+ + parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 5 |[0m + parser_elk.py:0135 scfi totE no|+--------------------+ + parser_elk.py:0135 scfi totE no| + parser_elk.py:0135 scfi totE no|Energies : + parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.243262785694[39;49m[27m [0m + parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.325201151[39;49m[27m [0m + parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m241.886467846[39;49m[27m [0m + parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.634598851[39;49m[27m [0m + parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.277670476[39;49m[27m [0m + parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.846158160[39;49m[27m [0m + parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m + parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-500.143066764[39;49m[27m [0m + parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.1484543019[39;49m[27m [0m + parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.354591396[39;49m[27m [0m + parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3655108366[39;49m[27m [0m + parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.7022280784[39;49m[27m [0m + parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988495834769[39;49m[27m [0m + parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260315432869[39;49m[27mE-03[0m + parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-242.082186859[39;49m[27m [0m + parser_elk.py:0129 UNNAMED no| + parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.79083328[39;49m[27m [0m + parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell) + parser_elk.py:0130 UNNAMED no| + parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3686382351[39;49m[27mE-01[0m + parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7 + parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8694136537[39;49m[27mE-01[0m + parser_elk.py:0132 UNNAMED no| at k-point 6 + parser_elk.py:0132 UNNAMED no| + parser_elk.py:0132 UNNAMED no|Charges : + parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m + parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m + parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.780559669[39;49m[27m [0m + parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage) + parser_elk.py:0135 UNNAMED no| species : 1 (Al) + parser_elk.py:0135 UNNAMED no| atom 1 : 11.21944033 ( 0.5062331018E-03) + parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.21944033 + parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99037422 + parser_elk.py:0135 UNNAMED no| total charge : 13.00000000 + parser_elk.py:0135 UNNAMED no| error : 0.9625779616E-02 + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.7658690802E-01 ( 0.1000000000E-05) + parser_elk.py:0135 UNNAMED no|Absolute change in total energy (target) : 0.2392171444E-01 ( 0.1000000000E-03) + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 0.75 + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|+--------------------+ + parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 6 |[0m + parser_elk.py:0135 scfi totE no|+--------------------+ + parser_elk.py:0135 scfi totE no| + parser_elk.py:0135 scfi totE no|Energies : + parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.250433003052[39;49m[27m [0m + parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.278218804[39;49m[27m [0m + parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m241.940457286[39;49m[27m [0m + parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.638306129[39;49m[27m [0m + parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.299902224[39;49m[27m [0m + parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.850656294[39;49m[27m [0m + parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m + parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-500.183032125[39;49m[27m [0m + parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.1661879155[39;49m[27m [0m + parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.374574076[39;49m[27m [0m + parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3680197952[39;49m[27m [0m + parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.7040697111[39;49m[27m [0m + parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988547026652[39;49m[27m [0m + parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260311187604[39;49m[27mE-03[0m + parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-242.052321987[39;49m[27m [0m + parser_elk.py:0129 UNNAMED no| + parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.79033045[39;49m[27m [0m + parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell) + parser_elk.py:0130 UNNAMED no| + parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3688198307[39;49m[27mE-01[0m + parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7 + parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8693915259[39;49m[27mE-01[0m + parser_elk.py:0132 UNNAMED no| at k-point 6 + parser_elk.py:0132 UNNAMED no| + parser_elk.py:0132 UNNAMED no|Charges : + parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m + parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m + parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.779105233[39;49m[27m [0m + parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage) + parser_elk.py:0135 UNNAMED no| species : 1 (Al) + parser_elk.py:0135 UNNAMED no| atom 1 : 11.22089477 ( 0.5030235057E-03) + parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.22089477 + parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99038200 + parser_elk.py:0135 UNNAMED no| total charge : 13.00000000 + parser_elk.py:0135 UNNAMED no| error : 0.9617999762E-02 + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.5374104026E-01 ( 0.1000000000E-05) + parser_elk.py:0135 UNNAMED no|Absolute change in total energy (target) : 0.3584530053E-01 ( 0.1000000000E-03) + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 0.84 + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|+--------------------+ + parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 7 |[0m + parser_elk.py:0135 scfi totE no|+--------------------+ + parser_elk.py:0135 scfi totE no| + parser_elk.py:0135 scfi totE no|Energies : + parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.256327953199[39;49m[27m [0m + parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.233592122[39;49m[27m [0m + parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m241.987810094[39;49m[27m [0m + parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.641276158[39;49m[27m [0m + parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.311772689[39;49m[27m [0m + parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.851945403[39;49m[27m [0m + parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m + parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-500.205483947[39;49m[27m [0m + parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.1767692721[39;49m[27m [0m + parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.385799987[39;49m[27m [0m + parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3694568132[39;49m[27m [0m + parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.7051229493[39;49m[27m [0m + parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988578302001[39;49m[27m [0m + parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260308379960[39;49m[27mE-03[0m + parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-242.017924155[39;49m[27m [0m + parser_elk.py:0129 UNNAMED no| + parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.78999830[39;49m[27m [0m + parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell) + parser_elk.py:0130 UNNAMED no| + parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3689669567[39;49m[27mE-01[0m + parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7 + parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8693886753[39;49m[27mE-01[0m + parser_elk.py:0132 UNNAMED no| at k-point 6 + parser_elk.py:0132 UNNAMED no| + parser_elk.py:0132 UNNAMED no|Charges : + parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m + parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m + parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.778038149[39;49m[27m [0m + parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage) + parser_elk.py:0135 UNNAMED no| species : 1 (Al) + parser_elk.py:0135 UNNAMED no| atom 1 : 11.22196185 ( 0.5007057386E-03) + parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.22196185 + parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99039016 + parser_elk.py:0135 UNNAMED no| total charge : 13.00000000 + parser_elk.py:0135 UNNAMED no| error : 0.9609837378E-02 + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.3506275469E-01 ( 0.1000000000E-05) + parser_elk.py:0135 UNNAMED no|Absolute change in total energy (target) : 0.4335915746E-01 ( 0.1000000000E-03) + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 0.94 + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|+--------------------+ + parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 8 |[0m + parser_elk.py:0135 scfi totE no|+--------------------+ + parser_elk.py:0135 scfi totE no| + parser_elk.py:0135 scfi totE no|Energies : + parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.260737951022[39;49m[27m [0m + parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.195645050[39;49m[27m [0m + parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m242.025442370[39;49m[27m [0m + parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.643825162[39;49m[27m [0m + parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.315837562[39;49m[27m [0m + parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.851013207[39;49m[27m [0m + parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m + parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-500.214545891[39;49m[27m [0m + parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.1817663420[39;49m[27m [0m + parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.390330959[39;49m[27m [0m + parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3700742143[39;49m[27m [0m + parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.7055737771[39;49m[27m [0m + parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988593845529[39;49m[27m [0m + parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260306726224[39;49m[27mE-03[0m + parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-241.984823121[39;49m[27m [0m + parser_elk.py:0129 UNNAMED no| + parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.78980281[39;49m[27m [0m + parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell) + parser_elk.py:0130 UNNAMED no| + parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3690757046[39;49m[27mE-01[0m + parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7 + parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8693993451[39;49m[27mE-01[0m + parser_elk.py:0132 UNNAMED no| at k-point 6 + parser_elk.py:0132 UNNAMED no| + parser_elk.py:0132 UNNAMED no|Charges : + parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m + parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m + parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.777338919[39;49m[27m [0m + parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage) + parser_elk.py:0135 UNNAMED no| species : 1 (Al) + parser_elk.py:0135 UNNAMED no| atom 1 : 11.22266108 ( 0.4991973807E-03) + parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.22266108 + parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99039752 + parser_elk.py:0135 UNNAMED no| total charge : 13.00000000 + parser_elk.py:0135 UNNAMED no| error : 0.9602478257E-02 + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.2114504095E-01 ( 0.1000000000E-05) + parser_elk.py:0135 UNNAMED no|Absolute change in total energy (target) : 0.4394082265E-01 ( 0.1000000000E-03) + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 1.03 + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|+--------------------+ + parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 9 |[0m + parser_elk.py:0135 scfi totE no|+--------------------+ + parser_elk.py:0135 scfi totE no| + parser_elk.py:0135 scfi totE no|Energies : + parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.263735621085[39;49m[27m [0m + parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.166960757[39;49m[27m [0m + parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m242.052408382[39;49m[27m [0m + parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.646039257[39;49m[27m [0m + parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.315632908[39;49m[27m [0m + parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.849147693[39;49m[27m [0m + parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m + parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-500.216002095[39;49m[27m [0m + parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.1834272011[39;49m[27m [0m + parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.391059062[39;49m[27m [0m + parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3702214458[39;49m[27m [0m + parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.7056795123[39;49m[27m [0m + parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988599768890[39;49m[27m [0m + parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260305874084[39;49m[27mE-03[0m + parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-241.957764113[39;49m[27m [0m + parser_elk.py:0129 UNNAMED no| + parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.78970213[39;49m[27m [0m + parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell) + parser_elk.py:0130 UNNAMED no| + parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3691490571[39;49m[27mE-01[0m + parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7 + parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8694150917[39;49m[27mE-01[0m + parser_elk.py:0132 UNNAMED no| at k-point 6 + parser_elk.py:0132 UNNAMED no| + parser_elk.py:0132 UNNAMED no|Charges : + parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m + parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m + parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.776928011[39;49m[27m [0m + parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage) + parser_elk.py:0135 UNNAMED no| species : 1 (Al) + parser_elk.py:0135 UNNAMED no| atom 1 : 11.22307199 ( 0.4983024910E-03) + parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.22307199 + parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99040323 + parser_elk.py:0135 UNNAMED no| total charge : 13.00000000 + parser_elk.py:0135 UNNAMED no| error : 0.9596767528E-02 + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.1170351762E-01 ( 0.1000000000E-05) + parser_elk.py:0135 UNNAMED no|Absolute change in total energy (target) : 0.3804421405E-01 ( 0.1000000000E-03) + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 1.12 + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|+--------------------+ + parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 10 |[0m + parser_elk.py:0135 scfi totE no|+--------------------+ + parser_elk.py:0135 scfi totE no| + parser_elk.py:0135 scfi totE no|Energies : + parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.265579911211[39;49m[27m [0m + parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.147784360[39;49m[27m [0m + parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m242.069734152[39;49m[27m [0m + parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.647828451[39;49m[27m [0m + parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.314020069[39;49m[27m [0m + parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.847335602[39;49m[27m [0m + parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m + parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-500.214588508[39;49m[27m [0m + parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.1836264531[39;49m[27m [0m + parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.390352268[39;49m[27m [0m + parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3701829102[39;49m[27m [0m + parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.7056494252[39;49m[27m [0m + parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988601234660[39;49m[27m [0m + parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260305504718[39;49m[27mE-03[0m + parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-241.938796882[39;49m[27m [0m + parser_elk.py:0129 UNNAMED no| + parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.78965849[39;49m[27m [0m + parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell) + parser_elk.py:0130 UNNAMED no| + parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3691940785[39;49m[27mE-01[0m + parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7 + parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8694293801[39;49m[27mE-01[0m + parser_elk.py:0132 UNNAMED no| at k-point 6 + parser_elk.py:0132 UNNAMED no| + parser_elk.py:0132 UNNAMED no|Charges : + parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m + parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m + parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.776710844[39;49m[27m [0m + parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage) + parser_elk.py:0135 UNNAMED no| species : 1 (Al) + parser_elk.py:0135 UNNAMED no| atom 1 : 11.22328916 ( 0.4978125167E-03) + parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.22328916 + parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99040705 + parser_elk.py:0135 UNNAMED no| total charge : 13.00000000 + parser_elk.py:0135 UNNAMED no| error : 0.9592951561E-02 + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.5895713568E-02 ( 0.1000000000E-05) + parser_elk.py:0135 UNNAMED no|Absolute change in total energy (target) : 0.2847828394E-01 ( 0.1000000000E-03) + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 1.21 + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|+--------------------+ + parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 11 |[0m + parser_elk.py:0135 scfi totE no|+--------------------+ + parser_elk.py:0135 scfi totE no| + parser_elk.py:0135 scfi totE no|Energies : + parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.266600835897[39;49m[27m [0m + parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.136484966[39;49m[27m [0m + parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m242.079659217[39;49m[27m [0m + parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.649103915[39;49m[27m [0m + parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.312525435[39;49m[27m [0m + parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.846029477[39;49m[27m [0m + parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m + parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-500.212905366[39;49m[27m [0m + parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.1834379447[39;49m[27m [0m + parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.389510697[39;49m[27m [0m + parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3701147065[39;49m[27m [0m + parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.7055982216[39;49m[27m [0m + parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988601270089[39;49m[27m [0m + parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260305381738[39;49m[27mE-03[0m + parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-241.927326015[39;49m[27m [0m + parser_elk.py:0129 UNNAMED no| + parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.78964396[39;49m[27m [0m + parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell) + parser_elk.py:0130 UNNAMED no| + parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3692190717[39;49m[27mE-01[0m + parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7 + parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8694394044[39;49m[27mE-01[0m + parser_elk.py:0132 UNNAMED no| at k-point 6 + parser_elk.py:0132 UNNAMED no| + parser_elk.py:0132 UNNAMED no|Charges : + parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m + parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m + parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.776607767[39;49m[27m [0m + parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage) + parser_elk.py:0135 UNNAMED no| species : 1 (Al) + parser_elk.py:0135 UNNAMED no| atom 1 : 11.22339223 ( 0.4975629894E-03) + parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.22339223 + parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99040924 + parser_elk.py:0135 UNNAMED no| total charge : 13.00000000 + parser_elk.py:0135 UNNAMED no| error : 0.9590756673E-02 + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.2676748551E-02 ( 0.1000000000E-05) + parser_elk.py:0135 UNNAMED no|Absolute change in total energy (target) : 0.1859043836E-01 ( 0.1000000000E-03) + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 1.30 + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|+--------------------+ + parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 12 |[0m + parser_elk.py:0135 scfi totE no|+--------------------+ + parser_elk.py:0135 scfi totE no| + parser_elk.py:0135 scfi totE no|Energies : + parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.267105249827[39;49m[27m [0m + parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.130630265[39;49m[27m [0m + parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m242.084698168[39;49m[27m [0m + parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.649888291[39;49m[27m [0m + parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.311583666[39;49m[27m [0m + parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.845259801[39;49m[27m [0m + parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m + parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-500.211791504[39;49m[27m [0m + parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.1832658518[39;49m[27m [0m + parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.388953766[39;49m[27m [0m + parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3700686322[39;49m[27m [0m + parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.7055637926[39;49m[27m [0m + parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988601093205[39;49m[27m [0m + parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260305359678[39;49m[27mE-03[0m + parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-241.921310689[39;49m[27m [0m + parser_elk.py:0129 UNNAMED no| + parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.78964136[39;49m[27m [0m + parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell) + parser_elk.py:0130 UNNAMED no| + parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3692315045[39;49m[27mE-01[0m + parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7 + parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8694452531[39;49m[27mE-01[0m + parser_elk.py:0132 UNNAMED no| at k-point 6 + parser_elk.py:0132 UNNAMED no| + parser_elk.py:0132 UNNAMED no|Charges : + parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m + parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m + parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.776564303[39;49m[27m [0m + parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage) + parser_elk.py:0135 UNNAMED no| species : 1 (Al) + parser_elk.py:0135 UNNAMED no| atom 1 : 11.22343570 ( 0.4974453523E-03) + parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.22343570 + parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99041033 + parser_elk.py:0135 UNNAMED no| total charge : 13.00000000 + parser_elk.py:0135 UNNAMED no| error : 0.9589670219E-02 + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.1082598809E-02 ( 0.1000000000E-05) + parser_elk.py:0135 UNNAMED no|Absolute change in total energy (target) : 0.1066293543E-01 ( 0.1000000000E-03) + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 1.39 + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|+--------------------+ + parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 13 |[0m + parser_elk.py:0135 scfi totE no|+--------------------+ + parser_elk.py:0135 scfi totE no| + parser_elk.py:0135 scfi totE no|Energies : + parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.267325344349[39;49m[27m [0m + parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.127970001[39;49m[27m [0m + parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m242.086948466[39;49m[27m [0m + parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.650301430[39;49m[27m [0m + parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.311106098[39;49m[27m [0m + parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.844872347[39;49m[27m [0m + parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m + parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-500.211223822[39;49m[27m [0m + parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.1831757377[39;49m[27m [0m + parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.388669925[39;49m[27m [0m + parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3700461208[39;49m[27m [0m + parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.7055469886[39;49m[27m [0m + parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988600985083[39;49m[27m [0m + parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260305366202[39;49m[27mE-03[0m + parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-241.918565911[39;49m[27m [0m + parser_elk.py:0129 UNNAMED no| + parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.78964213[39;49m[27m [0m + parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell) + parser_elk.py:0130 UNNAMED no| + parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3692369751[39;49m[27mE-01[0m + parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7 + parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8694481952[39;49m[27mE-01[0m + parser_elk.py:0132 UNNAMED no| at k-point 6 + parser_elk.py:0132 UNNAMED no| + parser_elk.py:0132 UNNAMED no|Charges : + parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m + parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m + parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.776548436[39;49m[27m [0m + parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage) + parser_elk.py:0135 UNNAMED no| species : 1 (Al) + parser_elk.py:0135 UNNAMED no| atom 1 : 11.22345156 ( 0.4973953083E-03) + parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.22345156 + parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99041079 + parser_elk.py:0135 UNNAMED no| total charge : 13.00000000 + parser_elk.py:0135 UNNAMED no| error : 0.9589208341E-02 + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.3845109757E-03 ( 0.1000000000E-05) + parser_elk.py:0135 UNNAMED no|Absolute change in total energy (target) : 0.5410512229E-02 ( 0.1000000000E-03) + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 1.48 + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|+--------------------+ + parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 14 |[0m + parser_elk.py:0135 scfi totE no|+--------------------+ + parser_elk.py:0135 scfi totE no| + parser_elk.py:0135 scfi totE no|Energies : + parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.267408969961[39;49m[27m [0m + parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.126916577[39;49m[27m [0m + parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m242.087822376[39;49m[27m [0m + parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.650486917[39;49m[27m [0m + parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.310898141[39;49m[27m [0m + parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.844701965[39;49m[27m [0m + parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m + parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-500.210978288[39;49m[27m [0m + parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.1831381614[39;49m[27m [0m + parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.388547158[39;49m[27m [0m + parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3700369875[39;49m[27m [0m + parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.7055401723[39;49m[27m [0m + parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988600939657[39;49m[27m [0m + parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260305374467[39;49m[27mE-03[0m + parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-241.917477182[39;49m[27m [0m + parser_elk.py:0129 UNNAMED no| + parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.78964311[39;49m[27m [0m + parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell) + parser_elk.py:0130 UNNAMED no| + parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3692390694[39;49m[27mE-01[0m + parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7 + parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8694494876[39;49m[27mE-01[0m + parser_elk.py:0132 UNNAMED no| at k-point 6 + parser_elk.py:0132 UNNAMED no| + parser_elk.py:0132 UNNAMED no|Charges : + parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m + parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m + parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.776543643[39;49m[27m [0m + parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage) + parser_elk.py:0135 UNNAMED no| species : 1 (Al) + parser_elk.py:0135 UNNAMED no| atom 1 : 11.22345636 ( 0.4973765256E-03) + parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.22345636 + parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99041096 + parser_elk.py:0135 UNNAMED no| total charge : 13.00000000 + parser_elk.py:0135 UNNAMED no| error : 0.9589040414E-02 + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.1177645087E-03 ( 0.1000000000E-05) + parser_elk.py:0135 UNNAMED no|Absolute change in total energy (target) : 0.2441357323E-02 ( 0.1000000000E-03) + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 1.58 + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|+--------------------+ + parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 15 |[0m + parser_elk.py:0135 scfi totE no|+--------------------+ + parser_elk.py:0135 scfi totE no| + parser_elk.py:0135 scfi totE no|Energies : + parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.267436112180[39;49m[27m [0m + parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.126558016[39;49m[27m [0m + parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m242.088112056[39;49m[27m [0m + parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.650557012[39;49m[27m [0m + parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.310818879[39;49m[27m [0m + parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.844636328[39;49m[27m [0m + parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m + parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-500.210885402[39;49m[27m [0m + parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.1831245370[39;49m[27m [0m + parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.388500715[39;49m[27m [0m + parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3700337436[39;49m[27m [0m + parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.7055377519[39;49m[27m [0m + parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988600922903[39;49m[27m [0m + parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260305378927[39;49m[27mE-03[0m + parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-241.917105803[39;49m[27m [0m + parser_elk.py:0129 UNNAMED no| + parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.78964363[39;49m[27m [0m + parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell) + parser_elk.py:0130 UNNAMED no| + parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3692397525[39;49m[27mE-01[0m + parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7 + parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8694499768[39;49m[27mE-01[0m + parser_elk.py:0132 UNNAMED no| at k-point 6 + parser_elk.py:0132 UNNAMED no| + parser_elk.py:0132 UNNAMED no|Charges : + parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m + parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m + parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.776542531[39;49m[27m [0m + parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage) + parser_elk.py:0135 UNNAMED no| species : 1 (Al) + parser_elk.py:0135 UNNAMED no| atom 1 : 11.22345747 ( 0.4973705460E-03) + parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.22345747 + parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99041101 + parser_elk.py:0135 UNNAMED no| total charge : 13.00000000 + parser_elk.py:0135 UNNAMED no| error : 0.9588989295E-02 + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.3036376550E-04 ( 0.1000000000E-05) + parser_elk.py:0135 UNNAMED no|Absolute change in total energy (target) : 0.9817180543E-03 ( 0.1000000000E-03) + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 1.67 + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|+--------------------+ + parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 16 |[0m + parser_elk.py:0135 scfi totE no|+--------------------+ + parser_elk.py:0135 scfi totE no| + parser_elk.py:0135 scfi totE no|Energies : + parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.267443437990[39;49m[27m [0m + parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.126455642[39;49m[27m [0m + parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m242.088191638[39;49m[27m [0m + parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.650578706[39;49m[27m [0m + parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.310792776[39;49m[27m [0m + parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.844614536[39;49m[27m [0m + parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m + parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-500.210854989[39;49m[27m [0m + parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.1831202260[39;49m[27m [0m + parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.388485508[39;49m[27m [0m + parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3700327438[39;49m[27m [0m + parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.7055370061[39;49m[27m [0m + parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988600917455[39;49m[27m [0m + parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260305380648[39;49m[27mE-03[0m + parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-241.916999367[39;49m[27m [0m + parser_elk.py:0129 UNNAMED no| + parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.78964384[39;49m[27m [0m + parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell) + parser_elk.py:0130 UNNAMED no| + parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3692399374[39;49m[27mE-01[0m + parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7 + parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8694501295[39;49m[27mE-01[0m + parser_elk.py:0132 UNNAMED no| at k-point 6 + parser_elk.py:0132 UNNAMED no| + parser_elk.py:0132 UNNAMED no|Charges : + parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m + parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m + parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.776542363[39;49m[27m [0m + parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage) + parser_elk.py:0135 UNNAMED no| species : 1 (Al) + parser_elk.py:0135 UNNAMED no| atom 1 : 11.22345764 ( 0.4973689179E-03) + parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.22345764 + parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99041102 + parser_elk.py:0135 UNNAMED no| total charge : 13.00000000 + parser_elk.py:0135 UNNAMED no| error : 0.9588976663E-02 + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.6391586028E-05 ( 0.1000000000E-05) + parser_elk.py:0135 UNNAMED no|Absolute change in total energy (target) : 0.3518649715E-03 ( 0.1000000000E-03) + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 1.76 + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|+--------------------+ + parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 17 |[0m + parser_elk.py:0135 scfi totE no|+--------------------+ + parser_elk.py:0135 scfi totE no| + parser_elk.py:0135 scfi totE no|Energies : + parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.267445019100[39;49m[27m [0m + parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.126431989[39;49m[27m [0m + parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m242.088208927[39;49m[27m [0m + parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.650583941[39;49m[27m [0m + parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.310785562[39;49m[27m [0m + parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.844608437[39;49m[27m [0m + parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m + parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-500.210846659[39;49m[27m [0m + parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.1831191110[39;49m[27m [0m + parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.388481343[39;49m[27m [0m + parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3700324786[39;49m[27m [0m + parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.7055368084[39;49m[27m [0m + parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988600915877[39;49m[27m [0m + parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260305381211[39;49m[27mE-03[0m + parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-241.916974665[39;49m[27m [0m + parser_elk.py:0129 UNNAMED no| + parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.78964390[39;49m[27m [0m + parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell) + parser_elk.py:0130 UNNAMED no| + parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3692399776[39;49m[27mE-01[0m + parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7 + parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8694501655[39;49m[27mE-01[0m + parser_elk.py:0132 UNNAMED no| at k-point 6 + parser_elk.py:0132 UNNAMED no| + parser_elk.py:0132 UNNAMED no|Charges : + parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m + parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m + parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.776542358[39;49m[27m [0m + parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage) + parser_elk.py:0135 UNNAMED no| species : 1 (Al) + parser_elk.py:0135 UNNAMED no| atom 1 : 11.22345764 ( 0.4973686452E-03) + parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.22345764 + parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99041103 + parser_elk.py:0135 UNNAMED no| total charge : 13.00000000 + parser_elk.py:0135 UNNAMED no| error : 0.9588974360E-02 + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.1081295156E-05 ( 0.1000000000E-05) + parser_elk.py:0135 UNNAMED no|Absolute change in total energy (target) : 0.1126689946E-03 ( 0.1000000000E-03) + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 1.86 + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|+--------------------+ + parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 18 |[0m + parser_elk.py:0135 scfi totE no|+--------------------+ + parser_elk.py:0135 scfi totE no| + parser_elk.py:0135 scfi totE no|Energies : + parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.267445275570[39;49m[27m [0m + parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.126427826[39;49m[27m [0m + parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m242.088211658[39;49m[27m [0m + parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.650584835[39;49m[27m [0m + parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.310783930[39;49m[27m [0m + parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.844607063[39;49m[27m [0m + parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m + parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-500.210844770[39;49m[27m [0m + parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.1831188537[39;49m[27m [0m + parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.388480399[39;49m[27m [0m + parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3700324219[39;49m[27m [0m + parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.7055367661[39;49m[27m [0m + parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988600915517[39;49m[27m [0m + parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260305381403[39;49m[27mE-03[0m + parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-241.916970259[39;49m[27m [0m + parser_elk.py:0129 UNNAMED no| + parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.78964393[39;49m[27m [0m + parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell) + parser_elk.py:0130 UNNAMED no| + parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3692399843[39;49m[27mE-01[0m + parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7 + parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8694501701[39;49m[27mE-01[0m + parser_elk.py:0132 UNNAMED no| at k-point 6 + parser_elk.py:0132 UNNAMED no| + parser_elk.py:0132 UNNAMED no|Charges : + parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m + parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m + parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.776542362[39;49m[27m [0m + parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage) + parser_elk.py:0135 UNNAMED no| species : 1 (Al) + parser_elk.py:0135 UNNAMED no| atom 1 : 11.22345764 ( 0.4973684917E-03) + parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.22345764 + parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99041103 + parser_elk.py:0135 UNNAMED no| total charge : 13.00000000 + parser_elk.py:0135 UNNAMED no| error : 0.9588973969E-02 + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.1979730763E-06 ( 0.1000000000E-05) + parser_elk.py:0135 UNNAMED no|Absolute change in total energy (target) : 0.3257301847E-04 ( 0.1000000000E-03) + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|Convergence targets achieved + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 1.94 + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|+--------------------+ + parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 19 |[0m + parser_elk.py:0135 scfi totE no|+--------------------+ + parser_elk.py:0135 scfi totE no| + parser_elk.py:0135 scfi totE no|Energies : + parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.267445303377[39;49m[27m [0m + parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.126427348[39;49m[27m [0m + parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m242.088211932[39;49m[27m [0m + parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.650584913[39;49m[27m [0m + parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.310783732[39;49m[27m [0m + parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.844606860[39;49m[27m [0m + parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m + parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-500.210844576[39;49m[27m [0m + parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.1831188582[39;49m[27m [0m + parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.388480302[39;49m[27m [0m + parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3700324195[39;49m[27m [0m + parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.7055367643[39;49m[27m [0m + parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988600915564[39;49m[27m [0m + parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260305381475[39;49m[27mE-03[0m + parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-241.916969785[39;49m[27m [0m + parser_elk.py:0129 UNNAMED no| + parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.78964393[39;49m[27m [0m + parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell) + parser_elk.py:0130 UNNAMED no| + parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3692399852[39;49m[27mE-01[0m + parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7 + parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8694501693[39;49m[27mE-01[0m + parser_elk.py:0132 UNNAMED no| at k-point 6 + parser_elk.py:0132 UNNAMED no| + parser_elk.py:0132 UNNAMED no|Charges : + parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m + parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m + parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.776542363[39;49m[27m [0m + parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage) + parser_elk.py:0135 UNNAMED no| species : 1 (Al) + parser_elk.py:0135 UNNAMED no| atom 1 : 11.22345764 ( 0.4973685276E-03) + parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.22345764 + parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99041103 + parser_elk.py:0135 UNNAMED no| total charge : 13.00000000 + parser_elk.py:0135 UNNAMED no| error : 0.9588974028E-02 + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|+------------------------------+ + parser_elk.py:0135 UNNAMED no|| Self-consistent loop stopped | + parser_elk.py:0135 UNNAMED no|+------------------------------+ + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|Wrote STATE.OUT + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|Timings (CPU seconds) : + parser_elk.py:0135 UNNAMED no| initialisation : 0.27 + parser_elk.py:0135 UNNAMED no| Hamiltonian and overlap matrix set up : 0.37 + parser_elk.py:0135 UNNAMED no| first-variational eigenvalue equation : 0.15 + parser_elk.py:0135 UNNAMED no| charge density calculation : 0.69 + parser_elk.py:0135 UNNAMED no| potential calculation : 0.56 + parser_elk.py:0135 UNNAMED no| total : 2.03 + parser_elk.py:0135 UNNAMED no| + parser_elk.py:0135 UNNAMED no|+----------------------------+ + parser_elk.py:0135 UNNAMED no|| Elk version 4.0.15 stopped | + parser_elk.py:0135 UNNAMED no|+----------------------------+ diff --git a/tests/data/parsers/elk/Al/KPOINTS.OUT b/tests/data/parsers/elk/Al/KPOINTS.OUT new file mode 100644 index 0000000000..b71327e747 --- /dev/null +++ b/tests/data/parsers/elk/Al/KPOINTS.OUT @@ -0,0 +1,11 @@ + 10 : nkpt; k-point, vkl, wkpt, nmat below + 1 0.1250000000 0.1250000000 0.1250000000 0.3125000000E-01 66 + 2 0.3750000000 0.1250000000 0.1250000000 0.9375000000E-01 68 + 3 0.6250000000 0.1250000000 0.1250000000 0.9375000000E-01 68 + 4 0.8750000000 0.1250000000 0.1250000000 0.9375000000E-01 67 + 5 0.3750000000 0.3750000000 0.1250000000 0.9375000000E-01 67 + 6 0.6250000000 0.3750000000 0.1250000000 0.1875000000 67 + 7 0.8750000000 0.3750000000 0.1250000000 0.1875000000 67 + 8 0.6250000000 0.6250000000 0.1250000000 0.9375000000E-01 67 + 9 0.3750000000 0.3750000000 0.3750000000 0.3125000000E-01 68 + 10 0.6250000000 0.3750000000 0.3750000000 0.9375000000E-01 67 diff --git a/tests/data/parsers/elk/Al/LATTICE.OUT b/tests/data/parsers/elk/Al/LATTICE.OUT new file mode 100644 index 0000000000..3d481e237e --- /dev/null +++ b/tests/data/parsers/elk/Al/LATTICE.OUT @@ -0,0 +1,41 @@ + ++----------------------------+ +| Real-space lattice vectors | ++----------------------------+ + +vector a1 : 3.826700000 3.826700000 0.000000000 +vector a2 : 3.826700000 0.000000000 3.826700000 +vector a3 : 0.000000000 3.826700000 3.826700000 + +Stored column-wise as a matrix : + 3.826700000 3.826700000 0.000000000 + 3.826700000 0.000000000 3.826700000 + 0.000000000 3.826700000 3.826700000 + +Inverse of matrix : + 0.1306608827 0.1306608827 -0.1306608827 + 0.1306608827 -0.1306608827 0.1306608827 + -0.1306608827 0.1306608827 0.1306608827 + +Unit cell volume : 112.0735800 + + ++----------------------------------+ +| Reciprocal-space lattice vectors | ++----------------------------------+ + +vector b1 : 0.8209665387 0.8209665387 -0.8209665387 +vector b2 : 0.8209665387 -0.8209665387 0.8209665387 +vector b3 : -0.8209665387 0.8209665387 0.8209665387 + +Stored column-wise as a matrix : + 0.8209665387 0.8209665387 -0.8209665387 + 0.8209665387 -0.8209665387 0.8209665387 + -0.8209665387 0.8209665387 0.8209665387 + +Inverse of matrix : + 0.6090382207 0.6090382207 -0.000000000 + 0.6090382207 -0.000000000 0.6090382207 + -0.000000000 0.6090382207 0.6090382207 + +Brillouin zone volume : 2.213280003 diff --git a/tests/data/parsers/elk/Al/LINENGY.OUT b/tests/data/parsers/elk/Al/LINENGY.OUT new file mode 100644 index 0000000000..3d63b63151 --- /dev/null +++ b/tests/data/parsers/elk/Al/LINENGY.OUT @@ -0,0 +1,20 @@ + +Species : 1 (Al), atom : 1 + APW functions : + l = 0, energy derivative = 0 : 0.1500000000 + l = 1, energy derivative = 0 : 0.1500000000 + l = 2, energy derivative = 0 : 0.1500000000 + l = 3, energy derivative = 0 : 0.1500000000 + l = 4, energy derivative = 0 : 0.1500000000 + l = 5, energy derivative = 0 : 0.1500000000 + l = 6, energy derivative = 0 : 0.1500000000 + l = 7, energy derivative = 0 : 0.1500000000 + l = 8, energy derivative = 0 : 0.1500000000 + local-orbital functions : + l.o. = 1, l = 0, energy derivative = 0 : 0.1500000000 + l.o. = 1, l = 0, energy derivative = 1 : 0.1500000000 + l.o. = 2, l = 1, energy derivative = 0 : 0.1500000000 + l.o. = 2, l = 1, energy derivative = 1 : 0.1500000000 + l.o. = 3, l = 1, energy derivative = 0 : 0.1500000000 + l.o. = 3, l = 1, energy derivative = 1 : 0.1500000000 + l.o. = 3, l = 1, energy derivative = 0 : -2.122674640 diff --git a/tests/data/parsers/elk/Al/OCCSV.OUT b/tests/data/parsers/elk/Al/OCCSV.OUT new file mode 100644 index 0000000000000000000000000000000000000000..2a6f8fb8e30dcb9c9082d50b5d3647606925da61 GIT binary patch literal 1000 zcmZPog9G+piUC1$LIgmh1BhT?V8BH~r3q0t=wQbaO6-97kAO$sP+|uGvtiP(u!7MC z?5Q6gu&^S_4hMy8b{yPCR$9YcjGcys6=`<7c=D~t<==Z~IAb>%Aqw*cj3zFuL?=r7 Zp5I|jq#ZE#BWM!hgUECRb3bkD0038;HoE`- literal 0 HcmV?d00001 diff --git a/tests/data/parsers/elk/Al/RMSDVS.OUT b/tests/data/parsers/elk/Al/RMSDVS.OUT new file mode 100644 index 0000000000..4a0f77b476 --- /dev/null +++ b/tests/data/parsers/elk/Al/RMSDVS.OUT @@ -0,0 +1,17 @@ + 0.1498680606 + 0.1274020150 + 0.1019800730 + 0.7658690802E-01 + 0.5374104026E-01 + 0.3506275469E-01 + 0.2114504095E-01 + 0.1170351762E-01 + 0.5895713568E-02 + 0.2676748551E-02 + 0.1082598809E-02 + 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: + 1 0 0 + 0 1 0 + 0 0 1 + +Crystal symmetry : 43 + spatial translation : + 0.000000000 0.000000000 0.000000000 + spatial rotation : + 1 1 1 + -1 0 0 + 0 -1 0 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + +Crystal symmetry : 44 + spatial translation : + 0.000000000 0.000000000 0.000000000 + spatial rotation : + 1 1 1 + -1 0 0 + 0 0 -1 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + +Crystal symmetry : 45 + spatial translation : + 0.000000000 0.000000000 0.000000000 + spatial rotation : + 1 1 1 + 0 -1 0 + -1 0 0 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + +Crystal symmetry : 46 + spatial translation : + 0.000000000 0.000000000 0.000000000 + spatial rotation : + 1 1 1 + 0 -1 0 + 0 0 -1 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + +Crystal symmetry : 47 + spatial translation : + 0.000000000 0.000000000 0.000000000 + spatial rotation : + 1 1 1 + 0 0 -1 + -1 0 0 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + +Crystal symmetry : 48 + spatial translation : + 0.000000000 0.000000000 0.000000000 + spatial rotation : + 1 1 1 + 0 0 -1 + 0 -1 0 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 diff --git a/tests/data/parsers/elk/Al/SYMLAT.OUT b/tests/data/parsers/elk/Al/SYMLAT.OUT new file mode 100644 index 0000000000..d5318d6444 --- /dev/null +++ b/tests/data/parsers/elk/Al/SYMLAT.OUT @@ -0,0 +1,241 @@ + 48 : nsymlat + + 1 + 1 0 0 + 0 1 0 + 0 0 1 + + 2 + -1 -1 -1 + 0 0 1 + 1 0 0 + + 3 + -1 -1 -1 + 0 1 0 + 0 0 1 + + 4 + -1 -1 -1 + 0 1 0 + 1 0 0 + + 5 + -1 -1 -1 + 1 0 0 + 0 0 1 + + 6 + -1 -1 -1 + 1 0 0 + 0 1 0 + + 7 + -1 0 0 + 0 -1 0 + 0 0 -1 + + 8 + -1 0 0 + 0 -1 0 + 1 1 1 + + 9 + -1 0 0 + 0 0 -1 + 0 -1 0 + + 10 + -1 0 0 + 0 0 -1 + 1 1 1 + + 11 + -1 0 0 + 1 1 1 + 0 -1 0 + + 12 + -1 0 0 + 1 1 1 + 0 0 -1 + + 13 + 0 -1 0 + -1 0 0 + 0 0 -1 + + 14 + 0 -1 0 + -1 0 0 + 1 1 1 + + 15 + 0 -1 0 + 0 0 -1 + -1 0 0 + + 16 + 0 -1 0 + 0 0 -1 + 1 1 1 + + 17 + 0 -1 0 + 1 1 1 + -1 0 0 + + 18 + 0 -1 0 + 1 1 1 + 0 0 -1 + + 19 + 0 0 -1 + -1 0 0 + 0 -1 0 + + 20 + 0 0 -1 + -1 0 0 + 1 1 1 + + 21 + 0 0 -1 + 0 -1 0 + -1 0 0 + + 22 + 0 0 -1 + 0 -1 0 + 1 1 1 + + 23 + 0 0 -1 + 1 1 1 + -1 0 0 + + 24 + 0 0 -1 + 1 1 1 + 0 -1 0 + + 25 + 0 0 1 + -1 -1 -1 + 0 1 0 + + 26 + 0 0 1 + -1 -1 -1 + 1 0 0 + + 27 + 0 0 1 + 0 1 0 + -1 -1 -1 + + 28 + 0 0 1 + 0 1 0 + 1 0 0 + + 29 + 0 0 1 + 1 0 0 + -1 -1 -1 + + 30 + 0 0 1 + 1 0 0 + 0 1 0 + + 31 + 0 1 0 + -1 -1 -1 + 0 0 1 + + 32 + 0 1 0 + -1 -1 -1 + 1 0 0 + + 33 + 0 1 0 + 0 0 1 + -1 -1 -1 + + 34 + 0 1 0 + 0 0 1 + 1 0 0 + + 35 + 0 1 0 + 1 0 0 + -1 -1 -1 + + 36 + 0 1 0 + 1 0 0 + 0 0 1 + + 37 + 1 0 0 + -1 -1 -1 + 0 0 1 + + 38 + 1 0 0 + -1 -1 -1 + 0 1 0 + + 39 + 1 0 0 + 0 0 1 + -1 -1 -1 + + 40 + 1 0 0 + 0 0 1 + 0 1 0 + + 41 + 1 0 0 + 0 1 0 + -1 -1 -1 + + 42 + -1 -1 -1 + 0 0 1 + 0 1 0 + + 43 + 1 1 1 + -1 0 0 + 0 -1 0 + + 44 + 1 1 1 + -1 0 0 + 0 0 -1 + + 45 + 1 1 1 + 0 -1 0 + -1 0 0 + + 46 + 1 1 1 + 0 -1 0 + 0 0 -1 + + 47 + 1 1 1 + 0 0 -1 + -1 0 0 + + 48 + 1 1 1 + 0 0 -1 + 0 -1 0 diff --git a/tests/data/parsers/elk/Al/SYMSITE.OUT b/tests/data/parsers/elk/Al/SYMSITE.OUT new file mode 100644 index 0000000000..db94aecea9 --- /dev/null +++ b/tests/data/parsers/elk/Al/SYMSITE.OUT @@ -0,0 +1,486 @@ + +(rotation matrices are in lattice coordinates) + + +Species : 1 (Al), atom : 1 + 48 : nsymsite + + Site symmetry : 1 + spatial rotation : + 1 0 0 + 0 1 0 + 0 0 1 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + + Site symmetry : 2 + spatial rotation : + -1 -1 -1 + 0 0 1 + 1 0 0 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + + Site symmetry : 3 + spatial rotation : + -1 -1 -1 + 0 1 0 + 0 0 1 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + + Site symmetry : 4 + spatial rotation : + -1 -1 -1 + 0 1 0 + 1 0 0 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + + Site symmetry : 5 + spatial rotation : + -1 -1 -1 + 1 0 0 + 0 0 1 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + + Site symmetry : 6 + spatial rotation : + -1 -1 -1 + 1 0 0 + 0 1 0 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + + Site symmetry : 7 + spatial rotation : + -1 0 0 + 0 -1 0 + 0 0 -1 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + + Site symmetry : 8 + spatial rotation : + -1 0 0 + 0 -1 0 + 1 1 1 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + + Site symmetry : 9 + spatial rotation : + -1 0 0 + 0 0 -1 + 0 -1 0 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + + Site symmetry : 10 + spatial rotation : + -1 0 0 + 0 0 -1 + 1 1 1 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + + Site symmetry : 11 + spatial rotation : + -1 0 0 + 1 1 1 + 0 -1 0 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + + Site symmetry : 12 + spatial rotation : + -1 0 0 + 1 1 1 + 0 0 -1 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + + Site symmetry : 13 + spatial rotation : + 0 -1 0 + -1 0 0 + 0 0 -1 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + + Site symmetry : 14 + spatial rotation : + 0 -1 0 + -1 0 0 + 1 1 1 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + + Site symmetry : 15 + spatial rotation : + 0 -1 0 + 0 0 -1 + -1 0 0 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + + Site symmetry : 16 + spatial rotation : + 0 -1 0 + 0 0 -1 + 1 1 1 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + + Site symmetry : 17 + spatial rotation : + 0 -1 0 + 1 1 1 + -1 0 0 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + + Site symmetry : 18 + spatial rotation : + 0 -1 0 + 1 1 1 + 0 0 -1 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + + Site symmetry : 19 + spatial rotation : + 0 0 -1 + -1 0 0 + 0 -1 0 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + + Site symmetry : 20 + spatial rotation : + 0 0 -1 + -1 0 0 + 1 1 1 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + + Site symmetry : 21 + spatial rotation : + 0 0 -1 + 0 -1 0 + -1 0 0 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + + Site symmetry : 22 + spatial rotation : + 0 0 -1 + 0 -1 0 + 1 1 1 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + + Site symmetry : 23 + spatial rotation : + 0 0 -1 + 1 1 1 + -1 0 0 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + + Site symmetry : 24 + spatial rotation : + 0 0 -1 + 1 1 1 + 0 -1 0 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + + Site symmetry : 25 + spatial rotation : + 0 0 1 + -1 -1 -1 + 0 1 0 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + + Site symmetry : 26 + spatial rotation : + 0 0 1 + -1 -1 -1 + 1 0 0 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + + Site symmetry : 27 + spatial rotation : + 0 0 1 + 0 1 0 + -1 -1 -1 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + + Site symmetry : 28 + spatial rotation : + 0 0 1 + 0 1 0 + 1 0 0 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + + Site symmetry : 29 + spatial rotation : + 0 0 1 + 1 0 0 + -1 -1 -1 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + + Site symmetry : 30 + spatial rotation : + 0 0 1 + 1 0 0 + 0 1 0 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + + Site symmetry : 31 + spatial rotation : + 0 1 0 + -1 -1 -1 + 0 0 1 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + + Site symmetry : 32 + spatial rotation : + 0 1 0 + -1 -1 -1 + 1 0 0 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + + Site symmetry : 33 + spatial rotation : + 0 1 0 + 0 0 1 + -1 -1 -1 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + + Site symmetry : 34 + spatial rotation : + 0 1 0 + 0 0 1 + 1 0 0 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + + Site symmetry : 35 + spatial rotation : + 0 1 0 + 1 0 0 + -1 -1 -1 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + + Site symmetry : 36 + spatial rotation : + 0 1 0 + 1 0 0 + 0 0 1 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + + Site symmetry : 37 + spatial rotation : + 1 0 0 + -1 -1 -1 + 0 0 1 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + + Site symmetry : 38 + spatial rotation : + 1 0 0 + -1 -1 -1 + 0 1 0 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + + Site symmetry : 39 + spatial rotation : + 1 0 0 + 0 0 1 + -1 -1 -1 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + + Site symmetry : 40 + spatial rotation : + 1 0 0 + 0 0 1 + 0 1 0 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + + Site symmetry : 41 + spatial rotation : + 1 0 0 + 0 1 0 + -1 -1 -1 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + + Site symmetry : 42 + spatial rotation : + -1 -1 -1 + 0 0 1 + 0 1 0 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + + Site symmetry : 43 + spatial rotation : + 1 1 1 + -1 0 0 + 0 -1 0 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + + Site symmetry : 44 + spatial rotation : + 1 1 1 + -1 0 0 + 0 0 -1 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + + Site symmetry : 45 + spatial rotation : + 1 1 1 + 0 -1 0 + -1 0 0 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + + Site symmetry : 46 + spatial rotation : + 1 1 1 + 0 -1 0 + 0 0 -1 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + + Site symmetry : 47 + spatial rotation : + 1 1 1 + 0 0 -1 + -1 0 0 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 + + Site symmetry : 48 + spatial rotation : + 1 1 1 + 0 0 -1 + 0 -1 0 + global spin rotation : + 1 0 0 + 0 1 0 + 0 0 1 diff --git a/tests/data/parsers/elk/Al/TOTENERGY.OUT b/tests/data/parsers/elk/Al/TOTENERGY.OUT new file mode 100644 index 0000000000..54820bdb33 --- /dev/null +++ b/tests/data/parsers/elk/Al/TOTENERGY.OUT @@ -0,0 +1,19 @@ + -242.116126624 + -242.117325393 + -242.114226057 + -242.103169442 + -242.082186859 + -242.052321987 + -242.017924155 + -241.984823121 + -241.957764113 + -241.938796882 + -241.927326015 + -241.921310689 + -241.918565911 + -241.917477182 + -241.917105803 + -241.916999367 + -241.916974665 + -241.916970259 + -241.916969785 diff --git a/tests/data/parsers/elk/Al/elk.in b/tests/data/parsers/elk/Al/elk.in new file mode 100644 index 0000000000..aeb93f65be --- /dev/null +++ b/tests/data/parsers/elk/Al/elk.in @@ -0,0 +1,36 @@ + +! Ground state of aluminium. Try calculating the density of states by using +! tasks=10 + +tasks + 0 + +! You can add notes to the INFO.OUT file using the "notes" block +notes + Simple calculation of the ground state of aluminium. Must check convergence + with respect to k-point set later. + Run by H. Golightly + +avec + 1.0 1.0 0.0 + 1.0 0.0 1.0 + 0.0 1.0 1.0 + +scale + 3.8267 + +! this is the relative path to the species files +sppath + '../../../species/' + +atoms + 1 : nspecies + 'Al.in' : spfname + 1 : natoms + 0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt + +ngridk + 4 4 4 + +vkloff + 0.5 0.5 0.5 diff --git a/tests/data/parsers/gulp/example6.got b/tests/data/parsers/gulp/example6.got new file mode 100644 index 0000000000..c7dd214cf9 --- /dev/null +++ b/tests/data/parsers/gulp/example6.got @@ -0,0 +1,682 @@ +******************************************************************************** +* GENERAL UTILITY LATTICE PROGRAM * +* Julian Gale * +* Nanochemistry Research Institute * +* Department of Chemistry * +* Curtin University, Western Australia * +******************************************************************************** +* Version = 4.1.0 * Last modified = 7th July 2013 * +******************************************************************************** +* optimise - perform optimisation run * +* conp - constant pressure calculation * +* property - calculate properties for final geometry * +* defect - perform defect calculation after bulk run * +* regi_before - output region 1 at start of defect calculation * +******************************************************************************** +* Example of defect impurity calc : Li substituted into MgO * +******************************************************************************** + + + Job Started at 09:00.37 29th July 2013 + + Number of CPUs = 1 + + Host name = M-A0002884.local + + + Total number of configurations input = 1 + +******************************************************************************** +* Input for Configuration = 1 * +******************************************************************************** + + Formula = OMg + + Number of irreducible atoms/shells = 3 + + + Total number atoms/shells = 3 + + Dimensionality = 3 : Bulk + + + Symmetry : + + Crystal family : Cubic + Crystal class (Groth - 1921) : Cubic Hexakisoctahedral + + Space group (centrosymmetric) : F M 3 M + + Patterson group : F m -3 m + + Cartesian lattice vectors (Angstroms) : + + 0.000000 2.106000 2.106000 + 2.106000 0.000000 2.106000 + 2.106000 2.106000 0.000000 + + Primitive cell parameters : Full cell parameters : + + a = 2.9783 alpha = 60.0000 a = 4.2120 alpha = 90.0000 + b = 2.9783 beta = 60.0000 b = 4.2120 beta = 90.0000 + c = 2.9783 gamma = 60.0000 c = 4.2120 gamma = 90.0000 + + Initial volumes (Angstroms**3): + + Primitive cell = 18.681214 Full cell = 74.724856 + + Temperature of configuration = 0.000 K + + Pressure of configuration = 0.000 GPa + + Fractional coordinates of asymmetric unit : + +-------------------------------------------------------------------------------- + No. Atomic x y z Charge Occupancy + Label (Frac) (Frac) (Frac) (e) (Frac) +-------------------------------------------------------------------------------- + 1 O c 0.500000 0.500000 0.500000 0.86902 1.000000 + 2 Mg c 0.000000 0.000000 0.000000 2.00000 1.000000 + 3 O s 0.500000 0.500000 0.500000 -2.86902 1.000000 +-------------------------------------------------------------------------------- + + + Constraints : + +-------------------------------------------------------------------------------- + Constraint no. Unconstrained Constrained Coefficient Offset + Variable Variable +-------------------------------------------------------------------------------- + 1 Strain 1 Strain 2 1.00000 0.0000 + 2 Strain 1 Strain 3 1.00000 0.0000 +-------------------------------------------------------------------------------- + + +******************************************************************************** +* General input information * +******************************************************************************** + + Species output for all configurations : + +-------------------------------------------------------------------------------- + Species Type Atomic Atomic Charge Radii (Angs) Library + Number Mass (e) Cova Ionic VDW Symbol +-------------------------------------------------------------------------------- + Li Core 3 6.94 1.000000 0.680 0.000 1.800 + O Core 8 16.00 0.869020 0.730 0.000 1.360 + Mg Core 12 24.31 2.000000 1.100 0.000 1.640 + O Shell 8 0.00 -2.869020 0.730 0.000 1.360 +-------------------------------------------------------------------------------- + + + Lattice summation method = Ewald (3-D) + = Parry (2-D) + = Saunders et al (1-D) + Accuracy factor for lattice sums = 12.000 + + + Time limit = Infinity + + Maximum range for interatomic potentials = 100000.000000 Angstroms + + General interatomic potentials : + +-------------------------------------------------------------------------------- +Atom Types Potential A B C D Cutoffs(Ang) + 1 2 Min Max +-------------------------------------------------------------------------------- +Mg c O s Buckingham 0.128E+04 0.300 0.00 0.00 0.000 8.000 +Li c O s Buckingham 816. 0.261 0.00 0.00 0.000 8.000 +O s O s Buckingham 0.128E+04 0.300 27.9 0.00 0.000 10.000 +O c O s Spring (c-s) 74.9 0.00 0.00 0.00 0.000 0.800 +-------------------------------------------------------------------------------- + +******************************************************************************** +* Output for configuration 1 * +******************************************************************************** + + + Components of energy : + +-------------------------------------------------------------------------------- + Interatomic potentials = 7.01578450 eV + Monopole - monopole (real) = -4.34238722 eV + Monopole - monopole (recip)= -43.45344934 eV + Monopole - monopole (total)= -47.79583656 eV +-------------------------------------------------------------------------------- + Total lattice energy : + Primitive unit cell = -40.78005207 eV + Non-primitive unit cell = -163.12020827 eV +-------------------------------------------------------------------------------- + Total lattice energy (in kJmol-1): + Primitive unit cell = -3934.6516 kJ/(mole unit cells) + Non-primitive unit cell = -15738.6066 kJ/(mole unit cells) +-------------------------------------------------------------------------------- + + + Number of variables = 1 + + Maximum number of calculations = 1000 + Maximum Hessian update interval = 10 + Maximum step size = 1.000000000 + Maximum parameter tolerance = 0.000010000 + Maximum function tolerance = 0.000010000 + Maximum gradient tolerance = 0.001000000 + Maximum gradient component = 0.010000000 + + Symmetry constrained optimisation + + Symmetry used for second derivatives + + Cell parameters to be optimised using strains + + Newton-Raphson optimiser to be used + + BFGS hessian update to be used + + Start of bulk optimisation : + + Cycle: 0 Energy: -40.780052 Gnorm: 3.180029 CPU: 0.005 + ** Hessian calculated ** + Cycle: 1 Energy: -40.798930 Gnorm: 0.023749 CPU: 0.007 + + + **** Optimisation achieved **** + + + Final energy = -40.79893139 eV + Final Gnorm = 0.00000308 + + Components of energy : + +-------------------------------------------------------------------------------- + Interatomic potentials = 6.42580798 eV + Monopole - monopole (real) = -4.29050142 eV + Monopole - monopole (recip)= -42.93423795 eV + Monopole - monopole (total)= -47.22473937 eV +-------------------------------------------------------------------------------- + Total lattice energy : + Primitive unit cell = -40.79893139 eV + Non-primitive unit cell = -163.19572558 eV +-------------------------------------------------------------------------------- + Total lattice energy (in kJmol-1): + Primitive unit cell = -3936.4732 kJ/(mole unit cells) + Non-primitive unit cell = -15745.8928 kJ/(mole unit cells) +-------------------------------------------------------------------------------- + + Final asymmetric unit coordinates : + +-------------------------------------------------------------------------------- + No. Atomic x y z Radius + Label (Frac) (Frac) (Frac) (Angs) +-------------------------------------------------------------------------------- + 1 O c 0.500000 0.500000 0.500000 0.000000 + 2 Mg c 0.000000 0.000000 0.000000 0.000000 + 3 O s 0.500000 0.500000 0.500000 0.000000 +-------------------------------------------------------------------------------- + + Final Cartesian lattice vectors (Angstroms) : + + 0.000000 2.131468 2.131468 + 2.131468 0.000000 2.131468 + 2.131468 2.131468 0.000000 + + + Final cell parameters and derivatives : + +-------------------------------------------------------------------------------- + a 3.014351 Angstrom dE/de1(xx) 0.000003 eV/strain + b 3.014351 Angstrom dE/de2(yy) 0.000000 eV/strain + c 3.014351 Angstrom dE/de3(zz) 0.000000 eV/strain + alpha 60.000000 Degrees dE/de4(yz) 0.000000 eV/strain + beta 60.000000 Degrees dE/de5(xz) 0.000000 eV/strain + gamma 60.000000 Degrees dE/de6(xy) 0.000000 eV/strain +-------------------------------------------------------------------------------- + + Primitive cell volume = 19.367189 Angs**3 + + Density of cell = 3.456227 g/cm**3 + + Non-primitive lattice parameters : + + a = 4.262936 b = 4.262936 c = 4.262936 + alpha= 90.000000 beta= 90.000000 gamma= 90.000000 + + Non-primitive cell volume = 77.468756 Angs**3 + + + Final internal derivatives : + +-------------------------------------------------------------------------------- + No. Atomic a b c Radius + Label (eV) (eV) (eV) (eV/Angs) +-------------------------------------------------------------------------------- + 1 O c 0.000000 0.000000 0.000000 0.000000 + 2 Mg c 0.000000 0.000000 0.000000 0.000000 + 3 O s 0.000000 0.000000 0.000000 0.000000 +-------------------------------------------------------------------------------- + Maximum abs 0.000000 0.000000 0.000000 0.000000 +-------------------------------------------------------------------------------- + + + Born effective charge tensors : + +------------------------------------------------------------------------------- + Atom x y z +------------------------------------------------------------------------------- + 1 O x -2.0405 -0.0000 0.0000 + y -0.0000 -2.0405 -0.0000 + z 0.0000 -0.0000 -2.0405 +------------------------------------------------------------------------------- + 2 Mg x 2.0405 0.0000 -0.0000 + y 0.0000 2.0405 0.0000 + z -0.0000 0.0000 2.0405 +------------------------------------------------------------------------------- + + + + + Elastic Constant Matrix: (Units=GPa) + +------------------------------------------------------------------------------- + Indices 1 2 3 4 5 6 +------------------------------------------------------------------------------- + 1 342.5547 180.2137 180.2137 -0.0000 -0.0000 -0.0000 + 2 180.2137 342.5547 180.2137 0.0000 -0.0000 -0.0000 + 3 180.2137 180.2137 342.5547 0.0000 -0.0000 -0.0000 + 4 -0.0000 0.0000 0.0000 180.2137 -0.0000 -0.0000 + 5 -0.0000 -0.0000 -0.0000 -0.0000 180.2137 -0.0000 + 6 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 180.2137 +------------------------------------------------------------------------------- + + + Elastic Compliance Matrix: (Units=1/GPa) + +------------------------------------------------------------------------------- + Indices 1 2 3 4 5 6 +------------------------------------------------------------------------------- + 1 0.004581 -0.001579 -0.001579 0.000000 0.000000 -0.000000 + 2 -0.001579 0.004581 -0.001579 -0.000000 -0.000000 0.000000 + 3 -0.001579 -0.001579 0.004581 -0.000000 0.000000 0.000000 + 4 0.000000 -0.000000 -0.000000 0.005549 0.000000 0.000000 + 5 0.000000 -0.000000 0.000000 0.000000 0.005549 0.000000 + 6 -0.000000 0.000000 0.000000 0.000000 0.000000 0.005549 +------------------------------------------------------------------------------- + + Mechanical properties : + +------------------------------------------------------------------------------- + Convention : Reuss Voigt Hill +------------------------------------------------------------------------------- + Bulk Modulus (GPa) = 234.32737 234.32737 234.32737 + Shear Modulus (GPa) = 121.10527 140.59643 130.85085 +------------------------------------------------------------------------------- + Velocity S-wave (km/s) = 5.91944 6.37802 6.15300 + Velocity P-wave (km/s) = 10.70132 11.04706 10.87556 +------------------------------------------------------------------------------- + Compressibility (1/GPa) = 0.00426753 +------------------------------------------------------------------------------- + Stress axis : x y z +------------------------------------------------------------------------------- + Youngs Moduli (GPa) = 218.30473 218.30473 218.30473 +------------------------------------------------------------------------------- + Poissons Ratio (x) = 0.34473 0.34473 + Poissons Ratio (y) = 0.34473 0.34473 + Poissons Ratio (z) = 0.34473 0.34473 +------------------------------------------------------------------------------- + + + Piezoelectric Strain Matrix: (Units=C/m**2) + +------------------------------------------------------------------------------- + Indices 1 2 3 4 5 6 +------------------------------------------------------------------------------- + x -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +------------------------------------------------------------------------------- + + + Piezoelectric Stress Matrix: (Units=10**-11 C/N) + +------------------------------------------------------------------------------- + Indices 1 2 3 4 5 6 +------------------------------------------------------------------------------- + x -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + y 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 + z 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 +------------------------------------------------------------------------------- + + + Static dielectric constant tensor : + +------------------------------------------------------------------------------- + x y z +------------------------------------------------------------------------------- + x 10.87129 0.00000 -0.00000 + y 0.00000 10.87129 0.00000 + z -0.00000 0.00000 10.87129 +-------------------------------------------------------------------------------- + + High frequency dielectric constant tensor : + +------------------------------------------------------------------------------- + x y z +------------------------------------------------------------------------------- + x 2.16136 0.00000 0.00000 + y 0.00000 2.16136 -0.00000 + z 0.00000 -0.00000 2.16136 +------------------------------------------------------------------------------- + + Static refractive indices : + +------------------------------------------------------------------------------- + 1 = 3.29716 2 = 3.29716 3 = 3.29716 +------------------------------------------------------------------------------- + + High frequency refractive indices : + +------------------------------------------------------------------------------- + 1 = 1.47016 2 = 1.47016 3 = 1.47016 +------------------------------------------------------------------------------- + + + Time to end of optimisation = 0.0108 seconds + +******************************************************************************** +* Defect calculation for configuration 1 : * +******************************************************************************** + + Total number of defects = 1 + + Total charge on defect = -1.00 + + Defect centre is at atom Mg + + Region 1 radius = 4.0000 Number of ions = 41 + + Number of symmetry inequivalent region 1 ions = 6 + + Region 2 radius = 10.0000 Number of ions = 656 + + Number of symmetry inequivalent region 2a ions = 29 + + Region 2a mode = 4 : screened electrostatics due to region 1 + neglect correction to region 1 forces from 2a + region 2a displacements based on defects only + + Region 2a ions will only interact with defects in region 1 + + Impurities: + +-------------------------------------------------------------------------------- + Specification type Symbol/Number x y z +-------------------------------------------------------------------------------- + Symbol/Symbol Li Mg +-------------------------------------------------------------------------------- + + + Region 1 (Absolute coordinates) : + +-------------------------------------------------------------------------------- + No. Atomic x y z Charge Occupancy + Label (Angs) (Angs) (Angs) (e) +-------------------------------------------------------------------------------- + 1 Li c 0.0000 0.0000 0.0000 1.00000 1.00000 + 2 O c -2.1315 0.0000 0.0000 0.86902 1.00000 + 3 O c 0.0000 2.1315 0.0000 0.86902 1.00000 + 4 O c 0.0000 0.0000 2.1315 0.86902 1.00000 + 5 O c 0.0000 0.0000 -2.1315 0.86902 1.00000 + 6 O c 0.0000 -2.1315 0.0000 0.86902 1.00000 + 7 O c 2.1315 0.0000 0.0000 0.86902 1.00000 + 8 Mg c 2.1315 2.1315 0.0000 2.00000 1.00000 + 9 Mg c -2.1315 -2.1315 0.0000 2.00000 1.00000 + 10 Mg c 2.1315 0.0000 2.1315 2.00000 1.00000 + 11 Mg c 0.0000 -2.1315 2.1315 2.00000 1.00000 + 12 Mg c -2.1315 0.0000 -2.1315 2.00000 1.00000 + 13 Mg c 0.0000 2.1315 -2.1315 2.00000 1.00000 + 14 Mg c 0.0000 2.1315 2.1315 2.00000 1.00000 + 15 Mg c -2.1315 0.0000 2.1315 2.00000 1.00000 + 16 Mg c -2.1315 2.1315 0.0000 2.00000 1.00000 + 17 Mg c 0.0000 -2.1315 -2.1315 2.00000 1.00000 + 18 Mg c 2.1315 0.0000 -2.1315 2.00000 1.00000 + 19 Mg c 2.1315 -2.1315 0.0000 2.00000 1.00000 + 20 O c 2.1315 2.1315 2.1315 0.86902 1.00000 + 21 O c -2.1315 -2.1315 2.1315 0.86902 1.00000 + 22 O c -2.1315 2.1315 -2.1315 0.86902 1.00000 + 23 O c -2.1315 2.1315 2.1315 0.86902 1.00000 + 24 O c -2.1315 -2.1315 -2.1315 0.86902 1.00000 + 25 O c 2.1315 2.1315 -2.1315 0.86902 1.00000 + 26 O c 2.1315 -2.1315 2.1315 0.86902 1.00000 + 27 O c 2.1315 -2.1315 -2.1315 0.86902 1.00000 + 28 O s -2.1315 0.0000 0.0000 -2.86902 1.00000 + 29 O s 0.0000 2.1315 0.0000 -2.86902 1.00000 + 30 O s 0.0000 0.0000 2.1315 -2.86902 1.00000 + 31 O s 0.0000 0.0000 -2.1315 -2.86902 1.00000 + 32 O s 0.0000 -2.1315 0.0000 -2.86902 1.00000 + 33 O s 2.1315 0.0000 0.0000 -2.86902 1.00000 + 34 O s 2.1315 2.1315 2.1315 -2.86902 1.00000 + 35 O s -2.1315 -2.1315 2.1315 -2.86902 1.00000 + 36 O s -2.1315 2.1315 -2.1315 -2.86902 1.00000 + 37 O s -2.1315 2.1315 2.1315 -2.86902 1.00000 + 38 O s -2.1315 -2.1315 -2.1315 -2.86902 1.00000 + 39 O s 2.1315 2.1315 -2.1315 -2.86902 1.00000 + 40 O s 2.1315 -2.1315 2.1315 -2.86902 1.00000 + 41 O s 2.1315 -2.1315 -2.1315 -2.86902 1.00000 +-------------------------------------------------------------------------------- + + + + Symmetry reduced region 1 (Relative to defect centre) : + +-------------------------------------------------------------------------------- + No. Atomic x y z Radius Multiplicity + Label (Angs) (Angs) (Angs) (Angs) +-------------------------------------------------------------------------------- + 1 Li c 0.0000 0.0000 0.0000 0.0000 1 Defect + 2 O c -2.1315 * 0.0000 0.0000 0.0000 6 + 3 Mg c 2.1315 * 2.1315 0.0000 0.0000 12 + 4 O c 2.1315 * 2.1315 2.1315 0.0000 8 + 5 O s -2.1315 * 0.0000 0.0000 0.0000 6 + 6 O s 2.1315 * 2.1315 2.1315 0.0000 8 +-------------------------------------------------------------------------------- + + + Constraints on symmetry reduced coordinates : + +-------------------------------------------------------------------------------- + Constraint no. Unconstrained Constrained Coefficient + Variable Variable +-------------------------------------------------------------------------------- + 1 3 x 3 y 1.00000 + 2 4 x 4 y 1.00000 + 3 4 x 4 z 1.00000 + 4 6 x 6 y 1.00000 + 5 6 x 6 z 1.00000 +-------------------------------------------------------------------------------- + + + Components of defect energy : + +-------------------------------------------------------------------------------- + Region 1 - region 1 = 23.86459456 eV + Region 1 - region 2a (unrelaxed) = -5.21854591 eV + Region 1 - 2a (relaxed - correction) = -1.96402038 eV + Region 1 (Total) = 16.68202827 eV + Region 2a = 0.98154186 eV + Region 2b = -0.63808627 eV +-------------------------------------------------------------------------------- + Total defect energy = 17.02548386 eV +-------------------------------------------------------------------------------- + + Largest displacement in region 2 = 0.0167 Angstroms + + + Number of variables = 5 + + Maximum number of calculations = 1000 + Maximum Hessian update interval = 10 + Maximum step size = 1.0000000 + Maximum parameter tolerance = 0.0000100 + Maximum function tolerance = 0.0000100 + Maximum gradient tolerance = 0.0010000 + + Symmetry adapted optimisation + + Symmetry to be used for second derivatives + + Newton-Raphson optimiser to be used + + BFGS hessian update to be used + + Start of defect optimisation : + + Cycle: 0 Defect Energy: 17.025484 Gnorm: 16.225731 CPU: 0.020 + ** Hessian calculated ** + Cycle: 1 Defect Energy: 14.895717 Gnorm: 0.720784 CPU: 0.025 + Cycle: 2 Defect Energy: 14.895680 Gnorm: 0.508714 CPU: 0.027 + Cycle: 3 Defect Energy: 14.896232 Gnorm: 0.356228 CPU: 0.028 + Cycle: 4 Defect Energy: 14.896898 Gnorm: 0.249399 CPU: 0.029 + Cycle: 5 Defect Energy: 14.897501 Gnorm: 0.174598 CPU: 0.030 + Cycle: 6 Defect Energy: 14.897989 Gnorm: 0.122227 CPU: 0.032 + Cycle: 7 Defect Energy: 14.898364 Gnorm: 0.085563 CPU: 0.033 + Cycle: 8 Defect Energy: 14.898643 Gnorm: 0.059897 CPU: 0.034 + Cycle: 9 Defect Energy: 14.898846 Gnorm: 0.041929 CPU: 0.035 + Cycle: 10 Defect Energy: 14.898992 Gnorm: 0.029351 CPU: 0.037 + ** Hessian calculated ** + Cycle: 11 Defect Energy: 14.899096 Gnorm: 0.020545 CPU: 0.040 + Cycle: 12 Defect Energy: 14.899169 Gnorm: 0.014382 CPU: 0.041 + Cycle: 13 Defect Energy: 14.899222 Gnorm: 0.010067 CPU: 0.042 + Cycle: 14 Defect Energy: 14.899258 Gnorm: 0.007047 CPU: 0.044 + Cycle: 15 Defect Energy: 14.899284 Gnorm: 0.004933 CPU: 0.045 + Cycle: 16 Defect Energy: 14.899302 Gnorm: 0.003453 CPU: 0.047 + Cycle: 17 Defect Energy: 14.899315 Gnorm: 0.002417 CPU: 0.048 + Cycle: 18 Defect Energy: 14.899324 Gnorm: 0.001692 CPU: 0.049 + Cycle: 19 Defect Energy: 14.899330 Gnorm: 0.001184 CPU: 0.052 + + + **** Optimisation achieved **** + + + Final defect energy = 14.89933321 + Final defect Gnorm = 0.00091788 + + Components of defect energy : + +-------------------------------------------------------------------------------- + Region 1 - region 1 = 21.34370867 eV + Region 1 - region 2a (unrelaxed) = -4.98892959 eV + Region 1 - 2a (relaxed - correction) = -1.62995126 eV + Region 1 (Total) = 14.72482783 eV + Region 2a = 0.81259165 eV + Region 2b = -0.63808627 eV +-------------------------------------------------------------------------------- + Total defect energy = 14.89933321 eV +-------------------------------------------------------------------------------- + + Largest displacement in region 2 = 0.0167 Angstroms + + Final coordinates of region 1 : + +-------------------------------------------------------------------------------- + No. Atomic x y z Radius Charge + Label (Angs) (Angs) (Angs) (Angs) (e) +-------------------------------------------------------------------------------- + 1 Li c 0.000000 0.000000 0.000000 0.000000 1.000000 + 2 O c -2.174952 0.000000 0.000000 0.000000 0.869020 + 3 O c 0.000000 2.174952 0.000000 0.000000 0.869020 + 4 O c 0.000000 0.000000 2.174952 0.000000 0.869020 + 5 O c 0.000000 0.000000 -2.174952 0.000000 0.869020 + 6 O c 0.000000 -2.174952 0.000000 0.000000 0.869020 + 7 O c 2.174952 0.000000 0.000000 0.000000 0.869020 + 8 Mg c 2.086283 2.086283 0.000000 0.000000 2.000000 + 9 Mg c -2.086283 -2.086283 0.000000 0.000000 2.000000 + 10 Mg c 2.086283 0.000000 2.086283 0.000000 2.000000 + 11 Mg c 0.000000 -2.086283 2.086283 0.000000 2.000000 + 12 Mg c -2.086283 0.000000 -2.086283 0.000000 2.000000 + 13 Mg c 0.000000 2.086283 -2.086283 0.000000 2.000000 + 14 Mg c 0.000000 2.086283 2.086283 0.000000 2.000000 + 15 Mg c -2.086283 0.000000 2.086283 0.000000 2.000000 + 16 Mg c -2.086283 2.086283 0.000000 0.000000 2.000000 + 17 Mg c 0.000000 -2.086283 -2.086283 0.000000 2.000000 + 18 Mg c 2.086283 0.000000 -2.086283 0.000000 2.000000 + 19 Mg c 2.086283 -2.086283 0.000000 0.000000 2.000000 + 20 O c 2.146397 2.146397 2.146397 0.000000 0.869020 + 21 O c -2.146397 -2.146397 2.146397 0.000000 0.869020 + 22 O c -2.146397 2.146397 -2.146397 0.000000 0.869020 + 23 O c -2.146397 2.146397 2.146397 0.000000 0.869020 + 24 O c -2.146397 -2.146397 -2.146397 0.000000 0.869020 + 25 O c 2.146397 2.146397 -2.146397 0.000000 0.869020 + 26 O c 2.146397 -2.146397 2.146397 0.000000 0.869020 + 27 O c 2.146397 -2.146397 -2.146397 0.000000 0.869020 + 28 O s -2.192746 0.000000 0.000000 0.000000 -2.869020 + 29 O s 0.000000 2.192746 0.000000 0.000000 -2.869020 + 30 O s 0.000000 0.000000 2.192746 0.000000 -2.869020 + 31 O s 0.000000 0.000000 -2.192746 0.000000 -2.869020 + 32 O s 0.000000 -2.192746 0.000000 0.000000 -2.869020 + 33 O s 2.192746 0.000000 0.000000 0.000000 -2.869020 + 34 O s 2.147472 2.147472 2.147472 0.000000 -2.869020 + 35 O s -2.147472 -2.147472 2.147472 0.000000 -2.869020 + 36 O s -2.147472 2.147472 -2.147472 0.000000 -2.869020 + 37 O s -2.147472 2.147472 2.147472 0.000000 -2.869020 + 38 O s -2.147472 -2.147472 -2.147472 0.000000 -2.869020 + 39 O s 2.147472 2.147472 -2.147472 0.000000 -2.869020 + 40 O s 2.147472 -2.147472 2.147472 0.000000 -2.869020 + 41 O s 2.147472 -2.147472 -2.147472 0.000000 -2.869020 +-------------------------------------------------------------------------------- + + Final coordinates of symmetry reduced region 1 (relative to defect centre): + +-------------------------------------------------------------------------------- + No. Atomic x y z Charge + Label (Angs) (Angs) (Angs) (e) +-------------------------------------------------------------------------------- + 1 Li c 0.000000 0.000000 0.000000 1.000000 + 2 O c -2.174952 0.000000 0.000000 0.869020 + 3 Mg c 2.086283 2.086283 0.000000 2.000000 + 4 O c 2.146397 2.146397 2.146397 0.869020 + 5 O s -2.192746 0.000000 0.000000 -2.869020 + 6 O s 2.147472 2.147472 2.147472 -2.869020 +-------------------------------------------------------------------------------- + + + Final derivatives for region 1 : + +-------------------------------------------------------------------------------- + No. Atomic x y z Radius + Label (eV/Angs) (eV/Angs) (eV/Angs) (eV/Angs) +-------------------------------------------------------------------------------- + 1 Li c 0.000000 0.000000 0.000000 0.000000 + 2 O c -0.000725 0.000000 0.000000 0.000000 + 3 Mg c 0.001475 0.000000 0.000000 0.000000 + 4 O c 0.001316 0.000000 0.000000 0.000000 + 5 O s 0.002031 0.000000 0.000000 0.000000 + 6 O s -0.003536 0.000000 0.000000 0.000000 +-------------------------------------------------------------------------------- + + + Time to end of optimisation = 0.0543 seconds + + + Peak dynamic memory used = 1.15 MB + + + Timing analysis for GULP : + +-------------------------------------------------------------------------------- + Task / Subroutine Time (Seconds) +-------------------------------------------------------------------------------- + Calculation of reciprocal space energy and derivatives 0.0001 + Calculation of reciprocal space energy using symmetry 0.0002 + Calculation of real space energy and derivatives 0.0009 + Calculation of real space energy using symmetry 0.0046 + Calculation for region 1 energy and derivatives (2-b) 0.0202 + Calculation for region 2a energy 0.0181 + Symmetry generation of equivalent positions 0.0013 +-------------------------------------------------------------------------------- + Total CPU time 0.0546 +-------------------------------------------------------------------------------- + + + Job Finished at 09:00.37 29th July 2013 + diff --git a/tests/data/parsers/siesta/Fe/0_NORMAL_EXIT b/tests/data/parsers/siesta/Fe/0_NORMAL_EXIT new file mode 100644 index 0000000000..e69de29bb2 diff --git a/tests/data/parsers/siesta/Fe/BASIS_ENTHALPY b/tests/data/parsers/siesta/Fe/BASIS_ENTHALPY new file mode 100644 index 0000000000..935d6925f4 --- /dev/null +++ b/tests/data/parsers/siesta/Fe/BASIS_ENTHALPY @@ -0,0 +1,4 @@ + -781.661100352839 + The above number is the electronic (free)energy: -782.245184605702 + Plus the pressure : 1.359545368028931E-005 ( 0.200000000000000 GPa) + times the orbital volume (in Bohr**3): 3157.60434043713 diff --git a/tests/data/parsers/siesta/Fe/BASIS_HARRIS_ENTHALPY b/tests/data/parsers/siesta/Fe/BASIS_HARRIS_ENTHALPY new file mode 100644 index 0000000000..f2108180fa --- /dev/null +++ b/tests/data/parsers/siesta/Fe/BASIS_HARRIS_ENTHALPY @@ -0,0 +1,5 @@ + -781.661095142134 + The above number is the electronic (free) harris energy: + -782.245179394998 + Plus the pressure : 1.359545368028931E-005 ( 0.200000000000000 GPa) + times the orbital volume (in Bohr**3): 3157.60434043713 diff --git a/tests/data/parsers/siesta/Fe/CLOCK b/tests/data/parsers/siesta/Fe/CLOCK new file mode 100644 index 0000000000..704f605772 --- /dev/null +++ b/tests/data/parsers/siesta/Fe/CLOCK @@ -0,0 +1,27 @@ +Start of run 0.000 +-------------- end of scf step 8.193 +-------------- end of scf step 13.761 +-------------- end of scf step 19.324 +-------------- end of scf step 24.887 +-------------- end of scf step 30.448 +-------------- end of scf step 36.029 +-------------- end of scf step 41.605 +-------------- end of scf step 47.138 +-------------- end of scf step 52.682 +-------------- end of scf step 58.244 +-------------- end of scf step 63.812 +-------------- end of scf step 69.371 +-------------- end of scf step 74.936 +-------------- end of scf step 80.453 +-------------- end of scf step 86.019 +-------------- end of scf step 91.575 +-------------- end of scf step 97.126 +-------------- end of scf step 102.693 +-------------- end of scf step 108.203 +-------------- end of scf step 113.758 +-------------- end of scf step 119.331 +-------------- end of scf step 124.903 +-------------- end of scf step 130.455 +-------------- end of scf step 136.027 +--- end of geometry step 136.960 +End of run 137.902 diff --git a/tests/data/parsers/siesta/Fe/FORCE_STRESS b/tests/data/parsers/siesta/Fe/FORCE_STRESS new file mode 100644 index 0000000000..272d3690fe --- /dev/null +++ b/tests/data/parsers/siesta/Fe/FORCE_STRESS @@ -0,0 +1,6 @@ + -57.4935089892 + -0.000072632 -0.000035391 -0.000035391 + -0.000035391 -0.000072632 0.000035391 + -0.000035391 0.000035391 -0.000072631 + 1 + 1 26 -0.000000000 0.000000000 -0.000000000 Fe diff --git a/tests/data/parsers/siesta/Fe/Fe.BONDS b/tests/data/parsers/siesta/Fe/Fe.BONDS new file mode 100644 index 0000000000..cb41599cf7 --- /dev/null +++ b/tests/data/parsers/siesta/Fe/Fe.BONDS @@ -0,0 +1,15 @@ +Neighbors of: 1 Fe at: 0.0000 0.0000 0.0000 + 1 Fe 2.4855 Ang. Really at: 2.7118 -2.7118 2.7118 + 1 Fe 2.4855 Ang. Really at: -2.7118 2.7118 2.7118 + 1 Fe 2.4855 Ang. Really at: -2.7118 -2.7118 -2.7118 + 1 Fe 2.4855 Ang. Really at: 2.7118 2.7118 -2.7118 + 1 Fe 2.4855 Ang. Really at: -2.7118 -2.7118 2.7118 + 1 Fe 2.4855 Ang. Really at: 2.7118 -2.7118 -2.7118 + 1 Fe 2.4855 Ang. Really at: 2.7118 2.7118 2.7118 + 1 Fe 2.4855 Ang. Really at: -2.7118 2.7118 -2.7118 + 1 Fe 2.8700 Ang. Really at: 5.4235 0.0000 0.0000 + 1 Fe 2.8700 Ang. Really at: 0.0000 0.0000 -5.4235 + 1 Fe 2.8700 Ang. Really at: 0.0000 5.4235 0.0000 + 1 Fe 2.8700 Ang. Really at: 0.0000 -5.4235 0.0000 + 1 Fe 2.8700 Ang. Really at: 0.0000 0.0000 5.4235 + 1 Fe 2.8700 Ang. Really at: -5.4235 0.0000 0.0000 diff --git a/tests/data/parsers/siesta/Fe/Fe.BONDS_FINAL b/tests/data/parsers/siesta/Fe/Fe.BONDS_FINAL new file mode 100644 index 0000000000..cb41599cf7 --- /dev/null +++ b/tests/data/parsers/siesta/Fe/Fe.BONDS_FINAL @@ -0,0 +1,15 @@ +Neighbors of: 1 Fe at: 0.0000 0.0000 0.0000 + 1 Fe 2.4855 Ang. Really at: 2.7118 -2.7118 2.7118 + 1 Fe 2.4855 Ang. Really at: -2.7118 2.7118 2.7118 + 1 Fe 2.4855 Ang. Really at: -2.7118 -2.7118 -2.7118 + 1 Fe 2.4855 Ang. Really at: 2.7118 2.7118 -2.7118 + 1 Fe 2.4855 Ang. Really at: -2.7118 -2.7118 2.7118 + 1 Fe 2.4855 Ang. Really at: 2.7118 -2.7118 -2.7118 + 1 Fe 2.4855 Ang. Really at: 2.7118 2.7118 2.7118 + 1 Fe 2.4855 Ang. Really at: -2.7118 2.7118 -2.7118 + 1 Fe 2.8700 Ang. Really at: 5.4235 0.0000 0.0000 + 1 Fe 2.8700 Ang. Really at: 0.0000 0.0000 -5.4235 + 1 Fe 2.8700 Ang. Really at: 0.0000 5.4235 0.0000 + 1 Fe 2.8700 Ang. Really at: 0.0000 -5.4235 0.0000 + 1 Fe 2.8700 Ang. Really at: 0.0000 0.0000 5.4235 + 1 Fe 2.8700 Ang. 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See end of file. + + io ia is spec iao n l m z p sym rc isc iuo + 1 1 1 Fe 1 4 0 0 1 F s 6.001 0 0 0 1 + 2 1 1 Fe 2 4 0 0 2 F s 5.853 0 0 0 2 + 3 1 1 Fe 3 3 2 -2 1 F dxy 4.792 0 0 0 3 + 4 1 1 Fe 4 3 2 -1 1 F dyz 4.792 0 0 0 4 + 5 1 1 Fe 5 3 2 0 1 F dz2 4.792 0 0 0 5 + 6 1 1 Fe 6 3 2 1 1 F dxz 4.792 0 0 0 6 + 7 1 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 0 0 7 + 8 1 1 Fe 8 3 2 -2 2 F dxy 2.235 0 0 0 8 + 9 1 1 Fe 9 3 2 -1 2 F dyz 2.235 0 0 0 9 + 10 1 1 Fe 10 3 2 0 2 F dz2 2.235 0 0 0 10 + 11 1 1 Fe 11 3 2 1 2 F dxz 2.235 0 0 0 11 + 12 1 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 0 0 12 + 13 1 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 0 0 13 + 14 1 1 Fe 14 4 1 0 1 T Ppz 6.001 0 0 0 14 + 15 1 1 Fe 15 4 1 1 1 T Ppx 6.001 0 0 0 15 + 16 2 1 Fe 1 4 0 0 1 F s 6.001 1 0 0 1 + 17 2 1 Fe 2 4 0 0 2 F s 5.853 1 0 0 2 + 18 2 1 Fe 3 3 2 -2 1 F dxy 4.792 1 0 0 3 + 19 2 1 Fe 4 3 2 -1 1 F dyz 4.792 1 0 0 4 + 20 2 1 Fe 5 3 2 0 1 F dz2 4.792 1 0 0 5 + 21 2 1 Fe 6 3 2 1 1 F dxz 4.792 1 0 0 6 + 22 2 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 0 0 7 + 23 2 1 Fe 8 3 2 -2 2 F dxy 2.235 1 0 0 8 + 24 2 1 Fe 9 3 2 -1 2 F dyz 2.235 1 0 0 9 + 25 2 1 Fe 10 3 2 0 2 F dz2 2.235 1 0 0 10 + 26 2 1 Fe 11 3 2 1 2 F dxz 2.235 1 0 0 11 + 27 2 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 0 0 12 + 28 2 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 0 0 13 + 29 2 1 Fe 14 4 1 0 1 T Ppz 6.001 1 0 0 14 + 30 2 1 Fe 15 4 1 1 1 T Ppx 6.001 1 0 0 15 + 31 3 1 Fe 1 4 0 0 1 F s 6.001 2 0 0 1 + 32 3 1 Fe 2 4 0 0 2 F s 5.853 2 0 0 2 + 33 3 1 Fe 3 3 2 -2 1 F dxy 4.792 2 0 0 3 + 34 3 1 Fe 4 3 2 -1 1 F dyz 4.792 2 0 0 4 + 35 3 1 Fe 5 3 2 0 1 F dz2 4.792 2 0 0 5 + 36 3 1 Fe 6 3 2 1 1 F dxz 4.792 2 0 0 6 + 37 3 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 0 0 7 + 38 3 1 Fe 8 3 2 -2 2 F dxy 2.235 2 0 0 8 + 39 3 1 Fe 9 3 2 -1 2 F dyz 2.235 2 0 0 9 + 40 3 1 Fe 10 3 2 0 2 F dz2 2.235 2 0 0 10 + 41 3 1 Fe 11 3 2 1 2 F dxz 2.235 2 0 0 11 + 42 3 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 0 0 12 + 43 3 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 0 0 13 + 44 3 1 Fe 14 4 1 0 1 T Ppz 6.001 2 0 0 14 + 45 3 1 Fe 15 4 1 1 1 T Ppx 6.001 2 0 0 15 + 46 4 1 Fe 1 4 0 0 1 F s 6.001 3 0 0 1 + 47 4 1 Fe 2 4 0 0 2 F s 5.853 3 0 0 2 + 48 4 1 Fe 3 3 2 -2 1 F dxy 4.792 3 0 0 3 + 49 4 1 Fe 4 3 2 -1 1 F dyz 4.792 3 0 0 4 + 50 4 1 Fe 5 3 2 0 1 F dz2 4.792 3 0 0 5 + 51 4 1 Fe 6 3 2 1 1 F dxz 4.792 3 0 0 6 + 52 4 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 0 0 7 + 53 4 1 Fe 8 3 2 -2 2 F dxy 2.235 3 0 0 8 + 54 4 1 Fe 9 3 2 -1 2 F dyz 2.235 3 0 0 9 + 55 4 1 Fe 10 3 2 0 2 F dz2 2.235 3 0 0 10 + 56 4 1 Fe 11 3 2 1 2 F dxz 2.235 3 0 0 11 + 57 4 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 0 0 12 + 58 4 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 0 0 13 + 59 4 1 Fe 14 4 1 0 1 T Ppz 6.001 3 0 0 14 + 60 4 1 Fe 15 4 1 1 1 T Ppx 6.001 3 0 0 15 + 61 5 1 Fe 1 4 0 0 1 F s 6.001 -3 0 0 1 + 62 5 1 Fe 2 4 0 0 2 F s 5.853 -3 0 0 2 + 63 5 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 0 0 3 + 64 5 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 0 0 4 + 65 5 1 Fe 5 3 2 0 1 F dz2 4.792 -3 0 0 5 + 66 5 1 Fe 6 3 2 1 1 F dxz 4.792 -3 0 0 6 + 67 5 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 0 0 7 + 68 5 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 0 0 8 + 69 5 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 0 0 9 + 70 5 1 Fe 10 3 2 0 2 F dz2 2.235 -3 0 0 10 + 71 5 1 Fe 11 3 2 1 2 F dxz 2.235 -3 0 0 11 + 72 5 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 0 0 12 + 73 5 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 0 0 13 + 74 5 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 0 0 14 + 75 5 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 0 0 15 + 76 6 1 Fe 1 4 0 0 1 F s 6.001 -2 0 0 1 + 77 6 1 Fe 2 4 0 0 2 F s 5.853 -2 0 0 2 + 78 6 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 0 0 3 + 79 6 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 0 0 4 + 80 6 1 Fe 5 3 2 0 1 F dz2 4.792 -2 0 0 5 + 81 6 1 Fe 6 3 2 1 1 F dxz 4.792 -2 0 0 6 + 82 6 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 0 0 7 + 83 6 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 0 0 8 + 84 6 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 0 0 9 + 85 6 1 Fe 10 3 2 0 2 F dz2 2.235 -2 0 0 10 + 86 6 1 Fe 11 3 2 1 2 F dxz 2.235 -2 0 0 11 + 87 6 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 0 0 12 + 88 6 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 0 0 13 + 89 6 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 0 0 14 + 90 6 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 0 0 15 + 91 7 1 Fe 1 4 0 0 1 F s 6.001 -1 0 0 1 + 92 7 1 Fe 2 4 0 0 2 F s 5.853 -1 0 0 2 + 93 7 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 0 0 3 + 94 7 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 0 0 4 + 95 7 1 Fe 5 3 2 0 1 F dz2 4.792 -1 0 0 5 + 96 7 1 Fe 6 3 2 1 1 F dxz 4.792 -1 0 0 6 + 97 7 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 0 0 7 + 98 7 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 0 0 8 + 99 7 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 0 0 9 + 100 7 1 Fe 10 3 2 0 2 F dz2 2.235 -1 0 0 10 + 101 7 1 Fe 11 3 2 1 2 F dxz 2.235 -1 0 0 11 + 102 7 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 0 0 12 + 103 7 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 0 0 13 + 104 7 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 0 0 14 + 105 7 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 0 0 15 + 106 8 1 Fe 1 4 0 0 1 F s 6.001 0 1 0 1 + 107 8 1 Fe 2 4 0 0 2 F s 5.853 0 1 0 2 + 108 8 1 Fe 3 3 2 -2 1 F dxy 4.792 0 1 0 3 + 109 8 1 Fe 4 3 2 -1 1 F dyz 4.792 0 1 0 4 + 110 8 1 Fe 5 3 2 0 1 F dz2 4.792 0 1 0 5 + 111 8 1 Fe 6 3 2 1 1 F dxz 4.792 0 1 0 6 + 112 8 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 1 0 7 + 113 8 1 Fe 8 3 2 -2 2 F dxy 2.235 0 1 0 8 + 114 8 1 Fe 9 3 2 -1 2 F dyz 2.235 0 1 0 9 + 115 8 1 Fe 10 3 2 0 2 F dz2 2.235 0 1 0 10 + 116 8 1 Fe 11 3 2 1 2 F dxz 2.235 0 1 0 11 + 117 8 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 1 0 12 + 118 8 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 1 0 13 + 119 8 1 Fe 14 4 1 0 1 T Ppz 6.001 0 1 0 14 + 120 8 1 Fe 15 4 1 1 1 T Ppx 6.001 0 1 0 15 + 121 9 1 Fe 1 4 0 0 1 F s 6.001 1 1 0 1 + 122 9 1 Fe 2 4 0 0 2 F s 5.853 1 1 0 2 + 123 9 1 Fe 3 3 2 -2 1 F dxy 4.792 1 1 0 3 + 124 9 1 Fe 4 3 2 -1 1 F dyz 4.792 1 1 0 4 + 125 9 1 Fe 5 3 2 0 1 F dz2 4.792 1 1 0 5 + 126 9 1 Fe 6 3 2 1 1 F dxz 4.792 1 1 0 6 + 127 9 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 1 0 7 + 128 9 1 Fe 8 3 2 -2 2 F dxy 2.235 1 1 0 8 + 129 9 1 Fe 9 3 2 -1 2 F dyz 2.235 1 1 0 9 + 130 9 1 Fe 10 3 2 0 2 F dz2 2.235 1 1 0 10 + 131 9 1 Fe 11 3 2 1 2 F dxz 2.235 1 1 0 11 + 132 9 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 1 0 12 + 133 9 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 1 0 13 + 134 9 1 Fe 14 4 1 0 1 T Ppz 6.001 1 1 0 14 + 135 9 1 Fe 15 4 1 1 1 T Ppx 6.001 1 1 0 15 + 136 10 1 Fe 1 4 0 0 1 F s 6.001 2 1 0 1 + 137 10 1 Fe 2 4 0 0 2 F s 5.853 2 1 0 2 + 138 10 1 Fe 3 3 2 -2 1 F dxy 4.792 2 1 0 3 + 139 10 1 Fe 4 3 2 -1 1 F dyz 4.792 2 1 0 4 + 140 10 1 Fe 5 3 2 0 1 F dz2 4.792 2 1 0 5 + 141 10 1 Fe 6 3 2 1 1 F dxz 4.792 2 1 0 6 + 142 10 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 1 0 7 + 143 10 1 Fe 8 3 2 -2 2 F dxy 2.235 2 1 0 8 + 144 10 1 Fe 9 3 2 -1 2 F dyz 2.235 2 1 0 9 + 145 10 1 Fe 10 3 2 0 2 F dz2 2.235 2 1 0 10 + 146 10 1 Fe 11 3 2 1 2 F dxz 2.235 2 1 0 11 + 147 10 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 1 0 12 + 148 10 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 1 0 13 + 149 10 1 Fe 14 4 1 0 1 T Ppz 6.001 2 1 0 14 + 150 10 1 Fe 15 4 1 1 1 T Ppx 6.001 2 1 0 15 + 151 11 1 Fe 1 4 0 0 1 F s 6.001 3 1 0 1 + 152 11 1 Fe 2 4 0 0 2 F s 5.853 3 1 0 2 + 153 11 1 Fe 3 3 2 -2 1 F dxy 4.792 3 1 0 3 + 154 11 1 Fe 4 3 2 -1 1 F dyz 4.792 3 1 0 4 + 155 11 1 Fe 5 3 2 0 1 F dz2 4.792 3 1 0 5 + 156 11 1 Fe 6 3 2 1 1 F dxz 4.792 3 1 0 6 + 157 11 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 1 0 7 + 158 11 1 Fe 8 3 2 -2 2 F dxy 2.235 3 1 0 8 + 159 11 1 Fe 9 3 2 -1 2 F dyz 2.235 3 1 0 9 + 160 11 1 Fe 10 3 2 0 2 F dz2 2.235 3 1 0 10 + 161 11 1 Fe 11 3 2 1 2 F dxz 2.235 3 1 0 11 + 162 11 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 1 0 12 + 163 11 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 1 0 13 + 164 11 1 Fe 14 4 1 0 1 T Ppz 6.001 3 1 0 14 + 165 11 1 Fe 15 4 1 1 1 T Ppx 6.001 3 1 0 15 + 166 12 1 Fe 1 4 0 0 1 F s 6.001 -3 1 0 1 + 167 12 1 Fe 2 4 0 0 2 F s 5.853 -3 1 0 2 + 168 12 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 1 0 3 + 169 12 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 1 0 4 + 170 12 1 Fe 5 3 2 0 1 F dz2 4.792 -3 1 0 5 + 171 12 1 Fe 6 3 2 1 1 F dxz 4.792 -3 1 0 6 + 172 12 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 1 0 7 + 173 12 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 1 0 8 + 174 12 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 1 0 9 + 175 12 1 Fe 10 3 2 0 2 F dz2 2.235 -3 1 0 10 + 176 12 1 Fe 11 3 2 1 2 F dxz 2.235 -3 1 0 11 + 177 12 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 1 0 12 + 178 12 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 1 0 13 + 179 12 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 1 0 14 + 180 12 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 1 0 15 + 181 13 1 Fe 1 4 0 0 1 F s 6.001 -2 1 0 1 + 182 13 1 Fe 2 4 0 0 2 F s 5.853 -2 1 0 2 + 183 13 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 1 0 3 + 184 13 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 1 0 4 + 185 13 1 Fe 5 3 2 0 1 F dz2 4.792 -2 1 0 5 + 186 13 1 Fe 6 3 2 1 1 F dxz 4.792 -2 1 0 6 + 187 13 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 1 0 7 + 188 13 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 1 0 8 + 189 13 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 1 0 9 + 190 13 1 Fe 10 3 2 0 2 F dz2 2.235 -2 1 0 10 + 191 13 1 Fe 11 3 2 1 2 F dxz 2.235 -2 1 0 11 + 192 13 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 1 0 12 + 193 13 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 1 0 13 + 194 13 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 1 0 14 + 195 13 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 1 0 15 + 196 14 1 Fe 1 4 0 0 1 F s 6.001 -1 1 0 1 + 197 14 1 Fe 2 4 0 0 2 F s 5.853 -1 1 0 2 + 198 14 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 1 0 3 + 199 14 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 1 0 4 + 200 14 1 Fe 5 3 2 0 1 F dz2 4.792 -1 1 0 5 + 201 14 1 Fe 6 3 2 1 1 F dxz 4.792 -1 1 0 6 + 202 14 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 1 0 7 + 203 14 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 1 0 8 + 204 14 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 1 0 9 + 205 14 1 Fe 10 3 2 0 2 F dz2 2.235 -1 1 0 10 + 206 14 1 Fe 11 3 2 1 2 F dxz 2.235 -1 1 0 11 + 207 14 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 1 0 12 + 208 14 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 1 0 13 + 209 14 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 1 0 14 + 210 14 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 1 0 15 + 211 15 1 Fe 1 4 0 0 1 F s 6.001 0 2 0 1 + 212 15 1 Fe 2 4 0 0 2 F s 5.853 0 2 0 2 + 213 15 1 Fe 3 3 2 -2 1 F dxy 4.792 0 2 0 3 + 214 15 1 Fe 4 3 2 -1 1 F dyz 4.792 0 2 0 4 + 215 15 1 Fe 5 3 2 0 1 F dz2 4.792 0 2 0 5 + 216 15 1 Fe 6 3 2 1 1 F dxz 4.792 0 2 0 6 + 217 15 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 2 0 7 + 218 15 1 Fe 8 3 2 -2 2 F dxy 2.235 0 2 0 8 + 219 15 1 Fe 9 3 2 -1 2 F dyz 2.235 0 2 0 9 + 220 15 1 Fe 10 3 2 0 2 F dz2 2.235 0 2 0 10 + 221 15 1 Fe 11 3 2 1 2 F dxz 2.235 0 2 0 11 + 222 15 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 2 0 12 + 223 15 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 2 0 13 + 224 15 1 Fe 14 4 1 0 1 T Ppz 6.001 0 2 0 14 + 225 15 1 Fe 15 4 1 1 1 T Ppx 6.001 0 2 0 15 + 226 16 1 Fe 1 4 0 0 1 F s 6.001 1 2 0 1 + 227 16 1 Fe 2 4 0 0 2 F s 5.853 1 2 0 2 + 228 16 1 Fe 3 3 2 -2 1 F dxy 4.792 1 2 0 3 + 229 16 1 Fe 4 3 2 -1 1 F dyz 4.792 1 2 0 4 + 230 16 1 Fe 5 3 2 0 1 F dz2 4.792 1 2 0 5 + 231 16 1 Fe 6 3 2 1 1 F dxz 4.792 1 2 0 6 + 232 16 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 2 0 7 + 233 16 1 Fe 8 3 2 -2 2 F dxy 2.235 1 2 0 8 + 234 16 1 Fe 9 3 2 -1 2 F dyz 2.235 1 2 0 9 + 235 16 1 Fe 10 3 2 0 2 F dz2 2.235 1 2 0 10 + 236 16 1 Fe 11 3 2 1 2 F dxz 2.235 1 2 0 11 + 237 16 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 2 0 12 + 238 16 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 2 0 13 + 239 16 1 Fe 14 4 1 0 1 T Ppz 6.001 1 2 0 14 + 240 16 1 Fe 15 4 1 1 1 T Ppx 6.001 1 2 0 15 + 241 17 1 Fe 1 4 0 0 1 F s 6.001 2 2 0 1 + 242 17 1 Fe 2 4 0 0 2 F s 5.853 2 2 0 2 + 243 17 1 Fe 3 3 2 -2 1 F dxy 4.792 2 2 0 3 + 244 17 1 Fe 4 3 2 -1 1 F dyz 4.792 2 2 0 4 + 245 17 1 Fe 5 3 2 0 1 F dz2 4.792 2 2 0 5 + 246 17 1 Fe 6 3 2 1 1 F dxz 4.792 2 2 0 6 + 247 17 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 2 0 7 + 248 17 1 Fe 8 3 2 -2 2 F dxy 2.235 2 2 0 8 + 249 17 1 Fe 9 3 2 -1 2 F dyz 2.235 2 2 0 9 + 250 17 1 Fe 10 3 2 0 2 F dz2 2.235 2 2 0 10 + 251 17 1 Fe 11 3 2 1 2 F dxz 2.235 2 2 0 11 + 252 17 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 2 0 12 + 253 17 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 2 0 13 + 254 17 1 Fe 14 4 1 0 1 T Ppz 6.001 2 2 0 14 + 255 17 1 Fe 15 4 1 1 1 T Ppx 6.001 2 2 0 15 + 256 18 1 Fe 1 4 0 0 1 F s 6.001 3 2 0 1 + 257 18 1 Fe 2 4 0 0 2 F s 5.853 3 2 0 2 + 258 18 1 Fe 3 3 2 -2 1 F dxy 4.792 3 2 0 3 + 259 18 1 Fe 4 3 2 -1 1 F dyz 4.792 3 2 0 4 + 260 18 1 Fe 5 3 2 0 1 F dz2 4.792 3 2 0 5 + 261 18 1 Fe 6 3 2 1 1 F dxz 4.792 3 2 0 6 + 262 18 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 2 0 7 + 263 18 1 Fe 8 3 2 -2 2 F dxy 2.235 3 2 0 8 + 264 18 1 Fe 9 3 2 -1 2 F dyz 2.235 3 2 0 9 + 265 18 1 Fe 10 3 2 0 2 F dz2 2.235 3 2 0 10 + 266 18 1 Fe 11 3 2 1 2 F dxz 2.235 3 2 0 11 + 267 18 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 2 0 12 + 268 18 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 2 0 13 + 269 18 1 Fe 14 4 1 0 1 T Ppz 6.001 3 2 0 14 + 270 18 1 Fe 15 4 1 1 1 T Ppx 6.001 3 2 0 15 + 271 19 1 Fe 1 4 0 0 1 F s 6.001 -3 2 0 1 + 272 19 1 Fe 2 4 0 0 2 F s 5.853 -3 2 0 2 + 273 19 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 2 0 3 + 274 19 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 2 0 4 + 275 19 1 Fe 5 3 2 0 1 F dz2 4.792 -3 2 0 5 + 276 19 1 Fe 6 3 2 1 1 F dxz 4.792 -3 2 0 6 + 277 19 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 2 0 7 + 278 19 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 2 0 8 + 279 19 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 2 0 9 + 280 19 1 Fe 10 3 2 0 2 F dz2 2.235 -3 2 0 10 + 281 19 1 Fe 11 3 2 1 2 F dxz 2.235 -3 2 0 11 + 282 19 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 2 0 12 + 283 19 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 2 0 13 + 284 19 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 2 0 14 + 285 19 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 2 0 15 + 286 20 1 Fe 1 4 0 0 1 F s 6.001 -2 2 0 1 + 287 20 1 Fe 2 4 0 0 2 F s 5.853 -2 2 0 2 + 288 20 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 2 0 3 + 289 20 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 2 0 4 + 290 20 1 Fe 5 3 2 0 1 F dz2 4.792 -2 2 0 5 + 291 20 1 Fe 6 3 2 1 1 F dxz 4.792 -2 2 0 6 + 292 20 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 2 0 7 + 293 20 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 2 0 8 + 294 20 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 2 0 9 + 295 20 1 Fe 10 3 2 0 2 F dz2 2.235 -2 2 0 10 + 296 20 1 Fe 11 3 2 1 2 F dxz 2.235 -2 2 0 11 + 297 20 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 2 0 12 + 298 20 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 2 0 13 + 299 20 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 2 0 14 + 300 20 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 2 0 15 + 301 21 1 Fe 1 4 0 0 1 F s 6.001 -1 2 0 1 + 302 21 1 Fe 2 4 0 0 2 F s 5.853 -1 2 0 2 + 303 21 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 2 0 3 + 304 21 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 2 0 4 + 305 21 1 Fe 5 3 2 0 1 F dz2 4.792 -1 2 0 5 + 306 21 1 Fe 6 3 2 1 1 F dxz 4.792 -1 2 0 6 + 307 21 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 2 0 7 + 308 21 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 2 0 8 + 309 21 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 2 0 9 + 310 21 1 Fe 10 3 2 0 2 F dz2 2.235 -1 2 0 10 + 311 21 1 Fe 11 3 2 1 2 F dxz 2.235 -1 2 0 11 + 312 21 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 2 0 12 + 313 21 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 2 0 13 + 314 21 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 2 0 14 + 315 21 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 2 0 15 + 316 22 1 Fe 1 4 0 0 1 F s 6.001 0 3 0 1 + 317 22 1 Fe 2 4 0 0 2 F s 5.853 0 3 0 2 + 318 22 1 Fe 3 3 2 -2 1 F dxy 4.792 0 3 0 3 + 319 22 1 Fe 4 3 2 -1 1 F dyz 4.792 0 3 0 4 + 320 22 1 Fe 5 3 2 0 1 F dz2 4.792 0 3 0 5 + 321 22 1 Fe 6 3 2 1 1 F dxz 4.792 0 3 0 6 + 322 22 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 3 0 7 + 323 22 1 Fe 8 3 2 -2 2 F dxy 2.235 0 3 0 8 + 324 22 1 Fe 9 3 2 -1 2 F dyz 2.235 0 3 0 9 + 325 22 1 Fe 10 3 2 0 2 F dz2 2.235 0 3 0 10 + 326 22 1 Fe 11 3 2 1 2 F dxz 2.235 0 3 0 11 + 327 22 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 3 0 12 + 328 22 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 3 0 13 + 329 22 1 Fe 14 4 1 0 1 T Ppz 6.001 0 3 0 14 + 330 22 1 Fe 15 4 1 1 1 T Ppx 6.001 0 3 0 15 + 331 23 1 Fe 1 4 0 0 1 F s 6.001 1 3 0 1 + 332 23 1 Fe 2 4 0 0 2 F s 5.853 1 3 0 2 + 333 23 1 Fe 3 3 2 -2 1 F dxy 4.792 1 3 0 3 + 334 23 1 Fe 4 3 2 -1 1 F dyz 4.792 1 3 0 4 + 335 23 1 Fe 5 3 2 0 1 F dz2 4.792 1 3 0 5 + 336 23 1 Fe 6 3 2 1 1 F dxz 4.792 1 3 0 6 + 337 23 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 3 0 7 + 338 23 1 Fe 8 3 2 -2 2 F dxy 2.235 1 3 0 8 + 339 23 1 Fe 9 3 2 -1 2 F dyz 2.235 1 3 0 9 + 340 23 1 Fe 10 3 2 0 2 F dz2 2.235 1 3 0 10 + 341 23 1 Fe 11 3 2 1 2 F dxz 2.235 1 3 0 11 + 342 23 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 3 0 12 + 343 23 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 3 0 13 + 344 23 1 Fe 14 4 1 0 1 T Ppz 6.001 1 3 0 14 + 345 23 1 Fe 15 4 1 1 1 T Ppx 6.001 1 3 0 15 + 346 24 1 Fe 1 4 0 0 1 F s 6.001 2 3 0 1 + 347 24 1 Fe 2 4 0 0 2 F s 5.853 2 3 0 2 + 348 24 1 Fe 3 3 2 -2 1 F dxy 4.792 2 3 0 3 + 349 24 1 Fe 4 3 2 -1 1 F dyz 4.792 2 3 0 4 + 350 24 1 Fe 5 3 2 0 1 F dz2 4.792 2 3 0 5 + 351 24 1 Fe 6 3 2 1 1 F dxz 4.792 2 3 0 6 + 352 24 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 3 0 7 + 353 24 1 Fe 8 3 2 -2 2 F dxy 2.235 2 3 0 8 + 354 24 1 Fe 9 3 2 -1 2 F dyz 2.235 2 3 0 9 + 355 24 1 Fe 10 3 2 0 2 F dz2 2.235 2 3 0 10 + 356 24 1 Fe 11 3 2 1 2 F dxz 2.235 2 3 0 11 + 357 24 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 3 0 12 + 358 24 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 3 0 13 + 359 24 1 Fe 14 4 1 0 1 T Ppz 6.001 2 3 0 14 + 360 24 1 Fe 15 4 1 1 1 T Ppx 6.001 2 3 0 15 + 361 25 1 Fe 1 4 0 0 1 F s 6.001 3 3 0 1 + 362 25 1 Fe 2 4 0 0 2 F s 5.853 3 3 0 2 + 363 25 1 Fe 3 3 2 -2 1 F dxy 4.792 3 3 0 3 + 364 25 1 Fe 4 3 2 -1 1 F dyz 4.792 3 3 0 4 + 365 25 1 Fe 5 3 2 0 1 F dz2 4.792 3 3 0 5 + 366 25 1 Fe 6 3 2 1 1 F dxz 4.792 3 3 0 6 + 367 25 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 3 0 7 + 368 25 1 Fe 8 3 2 -2 2 F dxy 2.235 3 3 0 8 + 369 25 1 Fe 9 3 2 -1 2 F dyz 2.235 3 3 0 9 + 370 25 1 Fe 10 3 2 0 2 F dz2 2.235 3 3 0 10 + 371 25 1 Fe 11 3 2 1 2 F dxz 2.235 3 3 0 11 + 372 25 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 3 0 12 + 373 25 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 3 0 13 + 374 25 1 Fe 14 4 1 0 1 T Ppz 6.001 3 3 0 14 + 375 25 1 Fe 15 4 1 1 1 T Ppx 6.001 3 3 0 15 + 376 26 1 Fe 1 4 0 0 1 F s 6.001 -3 3 0 1 + 377 26 1 Fe 2 4 0 0 2 F s 5.853 -3 3 0 2 + 378 26 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 3 0 3 + 379 26 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 3 0 4 + 380 26 1 Fe 5 3 2 0 1 F dz2 4.792 -3 3 0 5 + 381 26 1 Fe 6 3 2 1 1 F dxz 4.792 -3 3 0 6 + 382 26 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 3 0 7 + 383 26 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 3 0 8 + 384 26 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 3 0 9 + 385 26 1 Fe 10 3 2 0 2 F dz2 2.235 -3 3 0 10 + 386 26 1 Fe 11 3 2 1 2 F dxz 2.235 -3 3 0 11 + 387 26 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 3 0 12 + 388 26 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 3 0 13 + 389 26 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 3 0 14 + 390 26 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 3 0 15 + 391 27 1 Fe 1 4 0 0 1 F s 6.001 -2 3 0 1 + 392 27 1 Fe 2 4 0 0 2 F s 5.853 -2 3 0 2 + 393 27 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 3 0 3 + 394 27 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 3 0 4 + 395 27 1 Fe 5 3 2 0 1 F dz2 4.792 -2 3 0 5 + 396 27 1 Fe 6 3 2 1 1 F dxz 4.792 -2 3 0 6 + 397 27 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 3 0 7 + 398 27 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 3 0 8 + 399 27 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 3 0 9 + 400 27 1 Fe 10 3 2 0 2 F dz2 2.235 -2 3 0 10 + 401 27 1 Fe 11 3 2 1 2 F dxz 2.235 -2 3 0 11 + 402 27 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 3 0 12 + 403 27 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 3 0 13 + 404 27 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 3 0 14 + 405 27 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 3 0 15 + 406 28 1 Fe 1 4 0 0 1 F s 6.001 -1 3 0 1 + 407 28 1 Fe 2 4 0 0 2 F s 5.853 -1 3 0 2 + 408 28 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 3 0 3 + 409 28 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 3 0 4 + 410 28 1 Fe 5 3 2 0 1 F dz2 4.792 -1 3 0 5 + 411 28 1 Fe 6 3 2 1 1 F dxz 4.792 -1 3 0 6 + 412 28 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 3 0 7 + 413 28 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 3 0 8 + 414 28 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 3 0 9 + 415 28 1 Fe 10 3 2 0 2 F dz2 2.235 -1 3 0 10 + 416 28 1 Fe 11 3 2 1 2 F dxz 2.235 -1 3 0 11 + 417 28 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 3 0 12 + 418 28 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 3 0 13 + 419 28 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 3 0 14 + 420 28 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 3 0 15 + 421 29 1 Fe 1 4 0 0 1 F s 6.001 0 -3 0 1 + 422 29 1 Fe 2 4 0 0 2 F s 5.853 0 -3 0 2 + 423 29 1 Fe 3 3 2 -2 1 F dxy 4.792 0 -3 0 3 + 424 29 1 Fe 4 3 2 -1 1 F dyz 4.792 0 -3 0 4 + 425 29 1 Fe 5 3 2 0 1 F dz2 4.792 0 -3 0 5 + 426 29 1 Fe 6 3 2 1 1 F dxz 4.792 0 -3 0 6 + 427 29 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 -3 0 7 + 428 29 1 Fe 8 3 2 -2 2 F dxy 2.235 0 -3 0 8 + 429 29 1 Fe 9 3 2 -1 2 F dyz 2.235 0 -3 0 9 + 430 29 1 Fe 10 3 2 0 2 F dz2 2.235 0 -3 0 10 + 431 29 1 Fe 11 3 2 1 2 F dxz 2.235 0 -3 0 11 + 432 29 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 -3 0 12 + 433 29 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 -3 0 13 + 434 29 1 Fe 14 4 1 0 1 T Ppz 6.001 0 -3 0 14 + 435 29 1 Fe 15 4 1 1 1 T Ppx 6.001 0 -3 0 15 + 436 30 1 Fe 1 4 0 0 1 F s 6.001 1 -3 0 1 + 437 30 1 Fe 2 4 0 0 2 F s 5.853 1 -3 0 2 + 438 30 1 Fe 3 3 2 -2 1 F dxy 4.792 1 -3 0 3 + 439 30 1 Fe 4 3 2 -1 1 F dyz 4.792 1 -3 0 4 + 440 30 1 Fe 5 3 2 0 1 F dz2 4.792 1 -3 0 5 + 441 30 1 Fe 6 3 2 1 1 F dxz 4.792 1 -3 0 6 + 442 30 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 -3 0 7 + 443 30 1 Fe 8 3 2 -2 2 F dxy 2.235 1 -3 0 8 + 444 30 1 Fe 9 3 2 -1 2 F dyz 2.235 1 -3 0 9 + 445 30 1 Fe 10 3 2 0 2 F dz2 2.235 1 -3 0 10 + 446 30 1 Fe 11 3 2 1 2 F dxz 2.235 1 -3 0 11 + 447 30 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 -3 0 12 + 448 30 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 -3 0 13 + 449 30 1 Fe 14 4 1 0 1 T Ppz 6.001 1 -3 0 14 + 450 30 1 Fe 15 4 1 1 1 T Ppx 6.001 1 -3 0 15 + 451 31 1 Fe 1 4 0 0 1 F s 6.001 2 -3 0 1 + 452 31 1 Fe 2 4 0 0 2 F s 5.853 2 -3 0 2 + 453 31 1 Fe 3 3 2 -2 1 F dxy 4.792 2 -3 0 3 + 454 31 1 Fe 4 3 2 -1 1 F dyz 4.792 2 -3 0 4 + 455 31 1 Fe 5 3 2 0 1 F dz2 4.792 2 -3 0 5 + 456 31 1 Fe 6 3 2 1 1 F dxz 4.792 2 -3 0 6 + 457 31 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 -3 0 7 + 458 31 1 Fe 8 3 2 -2 2 F dxy 2.235 2 -3 0 8 + 459 31 1 Fe 9 3 2 -1 2 F dyz 2.235 2 -3 0 9 + 460 31 1 Fe 10 3 2 0 2 F dz2 2.235 2 -3 0 10 + 461 31 1 Fe 11 3 2 1 2 F dxz 2.235 2 -3 0 11 + 462 31 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 -3 0 12 + 463 31 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 -3 0 13 + 464 31 1 Fe 14 4 1 0 1 T Ppz 6.001 2 -3 0 14 + 465 31 1 Fe 15 4 1 1 1 T Ppx 6.001 2 -3 0 15 + 466 32 1 Fe 1 4 0 0 1 F s 6.001 3 -3 0 1 + 467 32 1 Fe 2 4 0 0 2 F s 5.853 3 -3 0 2 + 468 32 1 Fe 3 3 2 -2 1 F dxy 4.792 3 -3 0 3 + 469 32 1 Fe 4 3 2 -1 1 F dyz 4.792 3 -3 0 4 + 470 32 1 Fe 5 3 2 0 1 F dz2 4.792 3 -3 0 5 + 471 32 1 Fe 6 3 2 1 1 F dxz 4.792 3 -3 0 6 + 472 32 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 -3 0 7 + 473 32 1 Fe 8 3 2 -2 2 F dxy 2.235 3 -3 0 8 + 474 32 1 Fe 9 3 2 -1 2 F dyz 2.235 3 -3 0 9 + 475 32 1 Fe 10 3 2 0 2 F dz2 2.235 3 -3 0 10 + 476 32 1 Fe 11 3 2 1 2 F dxz 2.235 3 -3 0 11 + 477 32 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 -3 0 12 + 478 32 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 -3 0 13 + 479 32 1 Fe 14 4 1 0 1 T Ppz 6.001 3 -3 0 14 + 480 32 1 Fe 15 4 1 1 1 T Ppx 6.001 3 -3 0 15 + 481 33 1 Fe 1 4 0 0 1 F s 6.001 -3 -3 0 1 + 482 33 1 Fe 2 4 0 0 2 F s 5.853 -3 -3 0 2 + 483 33 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 -3 0 3 + 484 33 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 -3 0 4 + 485 33 1 Fe 5 3 2 0 1 F dz2 4.792 -3 -3 0 5 + 486 33 1 Fe 6 3 2 1 1 F dxz 4.792 -3 -3 0 6 + 487 33 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 -3 0 7 + 488 33 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 -3 0 8 + 489 33 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 -3 0 9 + 490 33 1 Fe 10 3 2 0 2 F dz2 2.235 -3 -3 0 10 + 491 33 1 Fe 11 3 2 1 2 F dxz 2.235 -3 -3 0 11 + 492 33 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 -3 0 12 + 493 33 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 -3 0 13 + 494 33 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 -3 0 14 + 495 33 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 -3 0 15 + 496 34 1 Fe 1 4 0 0 1 F s 6.001 -2 -3 0 1 + 497 34 1 Fe 2 4 0 0 2 F s 5.853 -2 -3 0 2 + 498 34 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 -3 0 3 + 499 34 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 -3 0 4 + 500 34 1 Fe 5 3 2 0 1 F dz2 4.792 -2 -3 0 5 + 501 34 1 Fe 6 3 2 1 1 F dxz 4.792 -2 -3 0 6 + 502 34 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 -3 0 7 + 503 34 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 -3 0 8 + 504 34 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 -3 0 9 + 505 34 1 Fe 10 3 2 0 2 F dz2 2.235 -2 -3 0 10 + 506 34 1 Fe 11 3 2 1 2 F dxz 2.235 -2 -3 0 11 + 507 34 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 -3 0 12 + 508 34 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 -3 0 13 + 509 34 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 -3 0 14 + 510 34 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 -3 0 15 + 511 35 1 Fe 1 4 0 0 1 F s 6.001 -1 -3 0 1 + 512 35 1 Fe 2 4 0 0 2 F s 5.853 -1 -3 0 2 + 513 35 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 -3 0 3 + 514 35 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 -3 0 4 + 515 35 1 Fe 5 3 2 0 1 F dz2 4.792 -1 -3 0 5 + 516 35 1 Fe 6 3 2 1 1 F dxz 4.792 -1 -3 0 6 + 517 35 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 -3 0 7 + 518 35 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 -3 0 8 + 519 35 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 -3 0 9 + 520 35 1 Fe 10 3 2 0 2 F dz2 2.235 -1 -3 0 10 + 521 35 1 Fe 11 3 2 1 2 F dxz 2.235 -1 -3 0 11 + 522 35 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 -3 0 12 + 523 35 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 -3 0 13 + 524 35 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 -3 0 14 + 525 35 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 -3 0 15 + 526 36 1 Fe 1 4 0 0 1 F s 6.001 0 -2 0 1 + 527 36 1 Fe 2 4 0 0 2 F s 5.853 0 -2 0 2 + 528 36 1 Fe 3 3 2 -2 1 F dxy 4.792 0 -2 0 3 + 529 36 1 Fe 4 3 2 -1 1 F dyz 4.792 0 -2 0 4 + 530 36 1 Fe 5 3 2 0 1 F dz2 4.792 0 -2 0 5 + 531 36 1 Fe 6 3 2 1 1 F dxz 4.792 0 -2 0 6 + 532 36 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 -2 0 7 + 533 36 1 Fe 8 3 2 -2 2 F dxy 2.235 0 -2 0 8 + 534 36 1 Fe 9 3 2 -1 2 F dyz 2.235 0 -2 0 9 + 535 36 1 Fe 10 3 2 0 2 F dz2 2.235 0 -2 0 10 + 536 36 1 Fe 11 3 2 1 2 F dxz 2.235 0 -2 0 11 + 537 36 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 -2 0 12 + 538 36 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 -2 0 13 + 539 36 1 Fe 14 4 1 0 1 T Ppz 6.001 0 -2 0 14 + 540 36 1 Fe 15 4 1 1 1 T Ppx 6.001 0 -2 0 15 + 541 37 1 Fe 1 4 0 0 1 F s 6.001 1 -2 0 1 + 542 37 1 Fe 2 4 0 0 2 F s 5.853 1 -2 0 2 + 543 37 1 Fe 3 3 2 -2 1 F dxy 4.792 1 -2 0 3 + 544 37 1 Fe 4 3 2 -1 1 F dyz 4.792 1 -2 0 4 + 545 37 1 Fe 5 3 2 0 1 F dz2 4.792 1 -2 0 5 + 546 37 1 Fe 6 3 2 1 1 F dxz 4.792 1 -2 0 6 + 547 37 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 -2 0 7 + 548 37 1 Fe 8 3 2 -2 2 F dxy 2.235 1 -2 0 8 + 549 37 1 Fe 9 3 2 -1 2 F dyz 2.235 1 -2 0 9 + 550 37 1 Fe 10 3 2 0 2 F dz2 2.235 1 -2 0 10 + 551 37 1 Fe 11 3 2 1 2 F dxz 2.235 1 -2 0 11 + 552 37 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 -2 0 12 + 553 37 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 -2 0 13 + 554 37 1 Fe 14 4 1 0 1 T Ppz 6.001 1 -2 0 14 + 555 37 1 Fe 15 4 1 1 1 T Ppx 6.001 1 -2 0 15 + 556 38 1 Fe 1 4 0 0 1 F s 6.001 2 -2 0 1 + 557 38 1 Fe 2 4 0 0 2 F s 5.853 2 -2 0 2 + 558 38 1 Fe 3 3 2 -2 1 F dxy 4.792 2 -2 0 3 + 559 38 1 Fe 4 3 2 -1 1 F dyz 4.792 2 -2 0 4 + 560 38 1 Fe 5 3 2 0 1 F dz2 4.792 2 -2 0 5 + 561 38 1 Fe 6 3 2 1 1 F dxz 4.792 2 -2 0 6 + 562 38 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 -2 0 7 + 563 38 1 Fe 8 3 2 -2 2 F dxy 2.235 2 -2 0 8 + 564 38 1 Fe 9 3 2 -1 2 F dyz 2.235 2 -2 0 9 + 565 38 1 Fe 10 3 2 0 2 F dz2 2.235 2 -2 0 10 + 566 38 1 Fe 11 3 2 1 2 F dxz 2.235 2 -2 0 11 + 567 38 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 -2 0 12 + 568 38 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 -2 0 13 + 569 38 1 Fe 14 4 1 0 1 T Ppz 6.001 2 -2 0 14 + 570 38 1 Fe 15 4 1 1 1 T Ppx 6.001 2 -2 0 15 + 571 39 1 Fe 1 4 0 0 1 F s 6.001 3 -2 0 1 + 572 39 1 Fe 2 4 0 0 2 F s 5.853 3 -2 0 2 + 573 39 1 Fe 3 3 2 -2 1 F dxy 4.792 3 -2 0 3 + 574 39 1 Fe 4 3 2 -1 1 F dyz 4.792 3 -2 0 4 + 575 39 1 Fe 5 3 2 0 1 F dz2 4.792 3 -2 0 5 + 576 39 1 Fe 6 3 2 1 1 F dxz 4.792 3 -2 0 6 + 577 39 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 -2 0 7 + 578 39 1 Fe 8 3 2 -2 2 F dxy 2.235 3 -2 0 8 + 579 39 1 Fe 9 3 2 -1 2 F dyz 2.235 3 -2 0 9 + 580 39 1 Fe 10 3 2 0 2 F dz2 2.235 3 -2 0 10 + 581 39 1 Fe 11 3 2 1 2 F dxz 2.235 3 -2 0 11 + 582 39 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 -2 0 12 + 583 39 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 -2 0 13 + 584 39 1 Fe 14 4 1 0 1 T Ppz 6.001 3 -2 0 14 + 585 39 1 Fe 15 4 1 1 1 T Ppx 6.001 3 -2 0 15 + 586 40 1 Fe 1 4 0 0 1 F s 6.001 -3 -2 0 1 + 587 40 1 Fe 2 4 0 0 2 F s 5.853 -3 -2 0 2 + 588 40 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 -2 0 3 + 589 40 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 -2 0 4 + 590 40 1 Fe 5 3 2 0 1 F dz2 4.792 -3 -2 0 5 + 591 40 1 Fe 6 3 2 1 1 F dxz 4.792 -3 -2 0 6 + 592 40 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 -2 0 7 + 593 40 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 -2 0 8 + 594 40 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 -2 0 9 + 595 40 1 Fe 10 3 2 0 2 F dz2 2.235 -3 -2 0 10 + 596 40 1 Fe 11 3 2 1 2 F dxz 2.235 -3 -2 0 11 + 597 40 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 -2 0 12 + 598 40 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 -2 0 13 + 599 40 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 -2 0 14 + 600 40 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 -2 0 15 + 601 41 1 Fe 1 4 0 0 1 F s 6.001 -2 -2 0 1 + 602 41 1 Fe 2 4 0 0 2 F s 5.853 -2 -2 0 2 + 603 41 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 -2 0 3 + 604 41 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 -2 0 4 + 605 41 1 Fe 5 3 2 0 1 F dz2 4.792 -2 -2 0 5 + 606 41 1 Fe 6 3 2 1 1 F dxz 4.792 -2 -2 0 6 + 607 41 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 -2 0 7 + 608 41 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 -2 0 8 + 609 41 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 -2 0 9 + 610 41 1 Fe 10 3 2 0 2 F dz2 2.235 -2 -2 0 10 + 611 41 1 Fe 11 3 2 1 2 F dxz 2.235 -2 -2 0 11 + 612 41 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 -2 0 12 + 613 41 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 -2 0 13 + 614 41 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 -2 0 14 + 615 41 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 -2 0 15 + 616 42 1 Fe 1 4 0 0 1 F s 6.001 -1 -2 0 1 + 617 42 1 Fe 2 4 0 0 2 F s 5.853 -1 -2 0 2 + 618 42 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 -2 0 3 + 619 42 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 -2 0 4 + 620 42 1 Fe 5 3 2 0 1 F dz2 4.792 -1 -2 0 5 + 621 42 1 Fe 6 3 2 1 1 F dxz 4.792 -1 -2 0 6 + 622 42 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 -2 0 7 + 623 42 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 -2 0 8 + 624 42 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 -2 0 9 + 625 42 1 Fe 10 3 2 0 2 F dz2 2.235 -1 -2 0 10 + 626 42 1 Fe 11 3 2 1 2 F dxz 2.235 -1 -2 0 11 + 627 42 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 -2 0 12 + 628 42 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 -2 0 13 + 629 42 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 -2 0 14 + 630 42 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 -2 0 15 + 631 43 1 Fe 1 4 0 0 1 F s 6.001 0 -1 0 1 + 632 43 1 Fe 2 4 0 0 2 F s 5.853 0 -1 0 2 + 633 43 1 Fe 3 3 2 -2 1 F dxy 4.792 0 -1 0 3 + 634 43 1 Fe 4 3 2 -1 1 F dyz 4.792 0 -1 0 4 + 635 43 1 Fe 5 3 2 0 1 F dz2 4.792 0 -1 0 5 + 636 43 1 Fe 6 3 2 1 1 F dxz 4.792 0 -1 0 6 + 637 43 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 -1 0 7 + 638 43 1 Fe 8 3 2 -2 2 F dxy 2.235 0 -1 0 8 + 639 43 1 Fe 9 3 2 -1 2 F dyz 2.235 0 -1 0 9 + 640 43 1 Fe 10 3 2 0 2 F dz2 2.235 0 -1 0 10 + 641 43 1 Fe 11 3 2 1 2 F dxz 2.235 0 -1 0 11 + 642 43 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 -1 0 12 + 643 43 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 -1 0 13 + 644 43 1 Fe 14 4 1 0 1 T Ppz 6.001 0 -1 0 14 + 645 43 1 Fe 15 4 1 1 1 T Ppx 6.001 0 -1 0 15 + 646 44 1 Fe 1 4 0 0 1 F s 6.001 1 -1 0 1 + 647 44 1 Fe 2 4 0 0 2 F s 5.853 1 -1 0 2 + 648 44 1 Fe 3 3 2 -2 1 F dxy 4.792 1 -1 0 3 + 649 44 1 Fe 4 3 2 -1 1 F dyz 4.792 1 -1 0 4 + 650 44 1 Fe 5 3 2 0 1 F dz2 4.792 1 -1 0 5 + 651 44 1 Fe 6 3 2 1 1 F dxz 4.792 1 -1 0 6 + 652 44 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 -1 0 7 + 653 44 1 Fe 8 3 2 -2 2 F dxy 2.235 1 -1 0 8 + 654 44 1 Fe 9 3 2 -1 2 F dyz 2.235 1 -1 0 9 + 655 44 1 Fe 10 3 2 0 2 F dz2 2.235 1 -1 0 10 + 656 44 1 Fe 11 3 2 1 2 F dxz 2.235 1 -1 0 11 + 657 44 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 -1 0 12 + 658 44 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 -1 0 13 + 659 44 1 Fe 14 4 1 0 1 T Ppz 6.001 1 -1 0 14 + 660 44 1 Fe 15 4 1 1 1 T Ppx 6.001 1 -1 0 15 + 661 45 1 Fe 1 4 0 0 1 F s 6.001 2 -1 0 1 + 662 45 1 Fe 2 4 0 0 2 F s 5.853 2 -1 0 2 + 663 45 1 Fe 3 3 2 -2 1 F dxy 4.792 2 -1 0 3 + 664 45 1 Fe 4 3 2 -1 1 F dyz 4.792 2 -1 0 4 + 665 45 1 Fe 5 3 2 0 1 F dz2 4.792 2 -1 0 5 + 666 45 1 Fe 6 3 2 1 1 F dxz 4.792 2 -1 0 6 + 667 45 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 -1 0 7 + 668 45 1 Fe 8 3 2 -2 2 F dxy 2.235 2 -1 0 8 + 669 45 1 Fe 9 3 2 -1 2 F dyz 2.235 2 -1 0 9 + 670 45 1 Fe 10 3 2 0 2 F dz2 2.235 2 -1 0 10 + 671 45 1 Fe 11 3 2 1 2 F dxz 2.235 2 -1 0 11 + 672 45 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 -1 0 12 + 673 45 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 -1 0 13 + 674 45 1 Fe 14 4 1 0 1 T Ppz 6.001 2 -1 0 14 + 675 45 1 Fe 15 4 1 1 1 T Ppx 6.001 2 -1 0 15 + 676 46 1 Fe 1 4 0 0 1 F s 6.001 3 -1 0 1 + 677 46 1 Fe 2 4 0 0 2 F s 5.853 3 -1 0 2 + 678 46 1 Fe 3 3 2 -2 1 F dxy 4.792 3 -1 0 3 + 679 46 1 Fe 4 3 2 -1 1 F dyz 4.792 3 -1 0 4 + 680 46 1 Fe 5 3 2 0 1 F dz2 4.792 3 -1 0 5 + 681 46 1 Fe 6 3 2 1 1 F dxz 4.792 3 -1 0 6 + 682 46 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 -1 0 7 + 683 46 1 Fe 8 3 2 -2 2 F dxy 2.235 3 -1 0 8 + 684 46 1 Fe 9 3 2 -1 2 F dyz 2.235 3 -1 0 9 + 685 46 1 Fe 10 3 2 0 2 F dz2 2.235 3 -1 0 10 + 686 46 1 Fe 11 3 2 1 2 F dxz 2.235 3 -1 0 11 + 687 46 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 -1 0 12 + 688 46 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 -1 0 13 + 689 46 1 Fe 14 4 1 0 1 T Ppz 6.001 3 -1 0 14 + 690 46 1 Fe 15 4 1 1 1 T Ppx 6.001 3 -1 0 15 + 691 47 1 Fe 1 4 0 0 1 F s 6.001 -3 -1 0 1 + 692 47 1 Fe 2 4 0 0 2 F s 5.853 -3 -1 0 2 + 693 47 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 -1 0 3 + 694 47 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 -1 0 4 + 695 47 1 Fe 5 3 2 0 1 F dz2 4.792 -3 -1 0 5 + 696 47 1 Fe 6 3 2 1 1 F dxz 4.792 -3 -1 0 6 + 697 47 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 -1 0 7 + 698 47 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 -1 0 8 + 699 47 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 -1 0 9 + 700 47 1 Fe 10 3 2 0 2 F dz2 2.235 -3 -1 0 10 + 701 47 1 Fe 11 3 2 1 2 F dxz 2.235 -3 -1 0 11 + 702 47 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 -1 0 12 + 703 47 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 -1 0 13 + 704 47 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 -1 0 14 + 705 47 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 -1 0 15 + 706 48 1 Fe 1 4 0 0 1 F s 6.001 -2 -1 0 1 + 707 48 1 Fe 2 4 0 0 2 F s 5.853 -2 -1 0 2 + 708 48 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 -1 0 3 + 709 48 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 -1 0 4 + 710 48 1 Fe 5 3 2 0 1 F dz2 4.792 -2 -1 0 5 + 711 48 1 Fe 6 3 2 1 1 F dxz 4.792 -2 -1 0 6 + 712 48 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 -1 0 7 + 713 48 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 -1 0 8 + 714 48 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 -1 0 9 + 715 48 1 Fe 10 3 2 0 2 F dz2 2.235 -2 -1 0 10 + 716 48 1 Fe 11 3 2 1 2 F dxz 2.235 -2 -1 0 11 + 717 48 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 -1 0 12 + 718 48 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 -1 0 13 + 719 48 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 -1 0 14 + 720 48 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 -1 0 15 + 721 49 1 Fe 1 4 0 0 1 F s 6.001 -1 -1 0 1 + 722 49 1 Fe 2 4 0 0 2 F s 5.853 -1 -1 0 2 + 723 49 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 -1 0 3 + 724 49 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 -1 0 4 + 725 49 1 Fe 5 3 2 0 1 F dz2 4.792 -1 -1 0 5 + 726 49 1 Fe 6 3 2 1 1 F dxz 4.792 -1 -1 0 6 + 727 49 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 -1 0 7 + 728 49 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 -1 0 8 + 729 49 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 -1 0 9 + 730 49 1 Fe 10 3 2 0 2 F dz2 2.235 -1 -1 0 10 + 731 49 1 Fe 11 3 2 1 2 F dxz 2.235 -1 -1 0 11 + 732 49 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 -1 0 12 + 733 49 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 -1 0 13 + 734 49 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 -1 0 14 + 735 49 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 -1 0 15 + 736 50 1 Fe 1 4 0 0 1 F s 6.001 0 0 1 1 + 737 50 1 Fe 2 4 0 0 2 F s 5.853 0 0 1 2 + 738 50 1 Fe 3 3 2 -2 1 F dxy 4.792 0 0 1 3 + 739 50 1 Fe 4 3 2 -1 1 F dyz 4.792 0 0 1 4 + 740 50 1 Fe 5 3 2 0 1 F dz2 4.792 0 0 1 5 + 741 50 1 Fe 6 3 2 1 1 F dxz 4.792 0 0 1 6 + 742 50 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 0 1 7 + 743 50 1 Fe 8 3 2 -2 2 F dxy 2.235 0 0 1 8 + 744 50 1 Fe 9 3 2 -1 2 F dyz 2.235 0 0 1 9 + 745 50 1 Fe 10 3 2 0 2 F dz2 2.235 0 0 1 10 + 746 50 1 Fe 11 3 2 1 2 F dxz 2.235 0 0 1 11 + 747 50 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 0 1 12 + 748 50 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 0 1 13 + 749 50 1 Fe 14 4 1 0 1 T Ppz 6.001 0 0 1 14 + 750 50 1 Fe 15 4 1 1 1 T Ppx 6.001 0 0 1 15 + 751 51 1 Fe 1 4 0 0 1 F s 6.001 1 0 1 1 + 752 51 1 Fe 2 4 0 0 2 F s 5.853 1 0 1 2 + 753 51 1 Fe 3 3 2 -2 1 F dxy 4.792 1 0 1 3 + 754 51 1 Fe 4 3 2 -1 1 F dyz 4.792 1 0 1 4 + 755 51 1 Fe 5 3 2 0 1 F dz2 4.792 1 0 1 5 + 756 51 1 Fe 6 3 2 1 1 F dxz 4.792 1 0 1 6 + 757 51 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 0 1 7 + 758 51 1 Fe 8 3 2 -2 2 F dxy 2.235 1 0 1 8 + 759 51 1 Fe 9 3 2 -1 2 F dyz 2.235 1 0 1 9 + 760 51 1 Fe 10 3 2 0 2 F dz2 2.235 1 0 1 10 + 761 51 1 Fe 11 3 2 1 2 F dxz 2.235 1 0 1 11 + 762 51 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 0 1 12 + 763 51 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 0 1 13 + 764 51 1 Fe 14 4 1 0 1 T Ppz 6.001 1 0 1 14 + 765 51 1 Fe 15 4 1 1 1 T Ppx 6.001 1 0 1 15 + 766 52 1 Fe 1 4 0 0 1 F s 6.001 2 0 1 1 + 767 52 1 Fe 2 4 0 0 2 F s 5.853 2 0 1 2 + 768 52 1 Fe 3 3 2 -2 1 F dxy 4.792 2 0 1 3 + 769 52 1 Fe 4 3 2 -1 1 F dyz 4.792 2 0 1 4 + 770 52 1 Fe 5 3 2 0 1 F dz2 4.792 2 0 1 5 + 771 52 1 Fe 6 3 2 1 1 F dxz 4.792 2 0 1 6 + 772 52 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 0 1 7 + 773 52 1 Fe 8 3 2 -2 2 F dxy 2.235 2 0 1 8 + 774 52 1 Fe 9 3 2 -1 2 F dyz 2.235 2 0 1 9 + 775 52 1 Fe 10 3 2 0 2 F dz2 2.235 2 0 1 10 + 776 52 1 Fe 11 3 2 1 2 F dxz 2.235 2 0 1 11 + 777 52 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 0 1 12 + 778 52 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 0 1 13 + 779 52 1 Fe 14 4 1 0 1 T Ppz 6.001 2 0 1 14 + 780 52 1 Fe 15 4 1 1 1 T Ppx 6.001 2 0 1 15 + 781 53 1 Fe 1 4 0 0 1 F s 6.001 3 0 1 1 + 782 53 1 Fe 2 4 0 0 2 F s 5.853 3 0 1 2 + 783 53 1 Fe 3 3 2 -2 1 F dxy 4.792 3 0 1 3 + 784 53 1 Fe 4 3 2 -1 1 F dyz 4.792 3 0 1 4 + 785 53 1 Fe 5 3 2 0 1 F dz2 4.792 3 0 1 5 + 786 53 1 Fe 6 3 2 1 1 F dxz 4.792 3 0 1 6 + 787 53 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 0 1 7 + 788 53 1 Fe 8 3 2 -2 2 F dxy 2.235 3 0 1 8 + 789 53 1 Fe 9 3 2 -1 2 F dyz 2.235 3 0 1 9 + 790 53 1 Fe 10 3 2 0 2 F dz2 2.235 3 0 1 10 + 791 53 1 Fe 11 3 2 1 2 F dxz 2.235 3 0 1 11 + 792 53 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 0 1 12 + 793 53 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 0 1 13 + 794 53 1 Fe 14 4 1 0 1 T Ppz 6.001 3 0 1 14 + 795 53 1 Fe 15 4 1 1 1 T Ppx 6.001 3 0 1 15 + 796 54 1 Fe 1 4 0 0 1 F s 6.001 -3 0 1 1 + 797 54 1 Fe 2 4 0 0 2 F s 5.853 -3 0 1 2 + 798 54 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 0 1 3 + 799 54 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 0 1 4 + 800 54 1 Fe 5 3 2 0 1 F dz2 4.792 -3 0 1 5 + 801 54 1 Fe 6 3 2 1 1 F dxz 4.792 -3 0 1 6 + 802 54 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 0 1 7 + 803 54 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 0 1 8 + 804 54 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 0 1 9 + 805 54 1 Fe 10 3 2 0 2 F dz2 2.235 -3 0 1 10 + 806 54 1 Fe 11 3 2 1 2 F dxz 2.235 -3 0 1 11 + 807 54 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 0 1 12 + 808 54 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 0 1 13 + 809 54 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 0 1 14 + 810 54 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 0 1 15 + 811 55 1 Fe 1 4 0 0 1 F s 6.001 -2 0 1 1 + 812 55 1 Fe 2 4 0 0 2 F s 5.853 -2 0 1 2 + 813 55 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 0 1 3 + 814 55 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 0 1 4 + 815 55 1 Fe 5 3 2 0 1 F dz2 4.792 -2 0 1 5 + 816 55 1 Fe 6 3 2 1 1 F dxz 4.792 -2 0 1 6 + 817 55 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 0 1 7 + 818 55 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 0 1 8 + 819 55 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 0 1 9 + 820 55 1 Fe 10 3 2 0 2 F dz2 2.235 -2 0 1 10 + 821 55 1 Fe 11 3 2 1 2 F dxz 2.235 -2 0 1 11 + 822 55 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 0 1 12 + 823 55 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 0 1 13 + 824 55 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 0 1 14 + 825 55 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 0 1 15 + 826 56 1 Fe 1 4 0 0 1 F s 6.001 -1 0 1 1 + 827 56 1 Fe 2 4 0 0 2 F s 5.853 -1 0 1 2 + 828 56 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 0 1 3 + 829 56 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 0 1 4 + 830 56 1 Fe 5 3 2 0 1 F dz2 4.792 -1 0 1 5 + 831 56 1 Fe 6 3 2 1 1 F dxz 4.792 -1 0 1 6 + 832 56 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 0 1 7 + 833 56 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 0 1 8 + 834 56 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 0 1 9 + 835 56 1 Fe 10 3 2 0 2 F dz2 2.235 -1 0 1 10 + 836 56 1 Fe 11 3 2 1 2 F dxz 2.235 -1 0 1 11 + 837 56 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 0 1 12 + 838 56 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 0 1 13 + 839 56 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 0 1 14 + 840 56 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 0 1 15 + 841 57 1 Fe 1 4 0 0 1 F s 6.001 0 1 1 1 + 842 57 1 Fe 2 4 0 0 2 F s 5.853 0 1 1 2 + 843 57 1 Fe 3 3 2 -2 1 F dxy 4.792 0 1 1 3 + 844 57 1 Fe 4 3 2 -1 1 F dyz 4.792 0 1 1 4 + 845 57 1 Fe 5 3 2 0 1 F dz2 4.792 0 1 1 5 + 846 57 1 Fe 6 3 2 1 1 F dxz 4.792 0 1 1 6 + 847 57 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 1 1 7 + 848 57 1 Fe 8 3 2 -2 2 F dxy 2.235 0 1 1 8 + 849 57 1 Fe 9 3 2 -1 2 F dyz 2.235 0 1 1 9 + 850 57 1 Fe 10 3 2 0 2 F dz2 2.235 0 1 1 10 + 851 57 1 Fe 11 3 2 1 2 F dxz 2.235 0 1 1 11 + 852 57 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 1 1 12 + 853 57 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 1 1 13 + 854 57 1 Fe 14 4 1 0 1 T Ppz 6.001 0 1 1 14 + 855 57 1 Fe 15 4 1 1 1 T Ppx 6.001 0 1 1 15 + 856 58 1 Fe 1 4 0 0 1 F s 6.001 1 1 1 1 + 857 58 1 Fe 2 4 0 0 2 F s 5.853 1 1 1 2 + 858 58 1 Fe 3 3 2 -2 1 F dxy 4.792 1 1 1 3 + 859 58 1 Fe 4 3 2 -1 1 F dyz 4.792 1 1 1 4 + 860 58 1 Fe 5 3 2 0 1 F dz2 4.792 1 1 1 5 + 861 58 1 Fe 6 3 2 1 1 F dxz 4.792 1 1 1 6 + 862 58 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 1 1 7 + 863 58 1 Fe 8 3 2 -2 2 F dxy 2.235 1 1 1 8 + 864 58 1 Fe 9 3 2 -1 2 F dyz 2.235 1 1 1 9 + 865 58 1 Fe 10 3 2 0 2 F dz2 2.235 1 1 1 10 + 866 58 1 Fe 11 3 2 1 2 F dxz 2.235 1 1 1 11 + 867 58 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 1 1 12 + 868 58 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 1 1 13 + 869 58 1 Fe 14 4 1 0 1 T Ppz 6.001 1 1 1 14 + 870 58 1 Fe 15 4 1 1 1 T Ppx 6.001 1 1 1 15 + 871 59 1 Fe 1 4 0 0 1 F s 6.001 2 1 1 1 + 872 59 1 Fe 2 4 0 0 2 F s 5.853 2 1 1 2 + 873 59 1 Fe 3 3 2 -2 1 F dxy 4.792 2 1 1 3 + 874 59 1 Fe 4 3 2 -1 1 F dyz 4.792 2 1 1 4 + 875 59 1 Fe 5 3 2 0 1 F dz2 4.792 2 1 1 5 + 876 59 1 Fe 6 3 2 1 1 F dxz 4.792 2 1 1 6 + 877 59 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 1 1 7 + 878 59 1 Fe 8 3 2 -2 2 F dxy 2.235 2 1 1 8 + 879 59 1 Fe 9 3 2 -1 2 F dyz 2.235 2 1 1 9 + 880 59 1 Fe 10 3 2 0 2 F dz2 2.235 2 1 1 10 + 881 59 1 Fe 11 3 2 1 2 F dxz 2.235 2 1 1 11 + 882 59 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 1 1 12 + 883 59 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 1 1 13 + 884 59 1 Fe 14 4 1 0 1 T Ppz 6.001 2 1 1 14 + 885 59 1 Fe 15 4 1 1 1 T Ppx 6.001 2 1 1 15 + 886 60 1 Fe 1 4 0 0 1 F s 6.001 3 1 1 1 + 887 60 1 Fe 2 4 0 0 2 F s 5.853 3 1 1 2 + 888 60 1 Fe 3 3 2 -2 1 F dxy 4.792 3 1 1 3 + 889 60 1 Fe 4 3 2 -1 1 F dyz 4.792 3 1 1 4 + 890 60 1 Fe 5 3 2 0 1 F dz2 4.792 3 1 1 5 + 891 60 1 Fe 6 3 2 1 1 F dxz 4.792 3 1 1 6 + 892 60 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 1 1 7 + 893 60 1 Fe 8 3 2 -2 2 F dxy 2.235 3 1 1 8 + 894 60 1 Fe 9 3 2 -1 2 F dyz 2.235 3 1 1 9 + 895 60 1 Fe 10 3 2 0 2 F dz2 2.235 3 1 1 10 + 896 60 1 Fe 11 3 2 1 2 F dxz 2.235 3 1 1 11 + 897 60 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 1 1 12 + 898 60 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 1 1 13 + 899 60 1 Fe 14 4 1 0 1 T Ppz 6.001 3 1 1 14 + 900 60 1 Fe 15 4 1 1 1 T Ppx 6.001 3 1 1 15 + 901 61 1 Fe 1 4 0 0 1 F s 6.001 -3 1 1 1 + 902 61 1 Fe 2 4 0 0 2 F s 5.853 -3 1 1 2 + 903 61 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 1 1 3 + 904 61 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 1 1 4 + 905 61 1 Fe 5 3 2 0 1 F dz2 4.792 -3 1 1 5 + 906 61 1 Fe 6 3 2 1 1 F dxz 4.792 -3 1 1 6 + 907 61 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 1 1 7 + 908 61 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 1 1 8 + 909 61 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 1 1 9 + 910 61 1 Fe 10 3 2 0 2 F dz2 2.235 -3 1 1 10 + 911 61 1 Fe 11 3 2 1 2 F dxz 2.235 -3 1 1 11 + 912 61 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 1 1 12 + 913 61 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 1 1 13 + 914 61 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 1 1 14 + 915 61 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 1 1 15 + 916 62 1 Fe 1 4 0 0 1 F s 6.001 -2 1 1 1 + 917 62 1 Fe 2 4 0 0 2 F s 5.853 -2 1 1 2 + 918 62 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 1 1 3 + 919 62 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 1 1 4 + 920 62 1 Fe 5 3 2 0 1 F dz2 4.792 -2 1 1 5 + 921 62 1 Fe 6 3 2 1 1 F dxz 4.792 -2 1 1 6 + 922 62 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 1 1 7 + 923 62 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 1 1 8 + 924 62 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 1 1 9 + 925 62 1 Fe 10 3 2 0 2 F dz2 2.235 -2 1 1 10 + 926 62 1 Fe 11 3 2 1 2 F dxz 2.235 -2 1 1 11 + 927 62 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 1 1 12 + 928 62 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 1 1 13 + 929 62 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 1 1 14 + 930 62 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 1 1 15 + 931 63 1 Fe 1 4 0 0 1 F s 6.001 -1 1 1 1 + 932 63 1 Fe 2 4 0 0 2 F s 5.853 -1 1 1 2 + 933 63 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 1 1 3 + 934 63 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 1 1 4 + 935 63 1 Fe 5 3 2 0 1 F dz2 4.792 -1 1 1 5 + 936 63 1 Fe 6 3 2 1 1 F dxz 4.792 -1 1 1 6 + 937 63 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 1 1 7 + 938 63 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 1 1 8 + 939 63 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 1 1 9 + 940 63 1 Fe 10 3 2 0 2 F dz2 2.235 -1 1 1 10 + 941 63 1 Fe 11 3 2 1 2 F dxz 2.235 -1 1 1 11 + 942 63 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 1 1 12 + 943 63 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 1 1 13 + 944 63 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 1 1 14 + 945 63 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 1 1 15 + 946 64 1 Fe 1 4 0 0 1 F s 6.001 0 2 1 1 + 947 64 1 Fe 2 4 0 0 2 F s 5.853 0 2 1 2 + 948 64 1 Fe 3 3 2 -2 1 F dxy 4.792 0 2 1 3 + 949 64 1 Fe 4 3 2 -1 1 F dyz 4.792 0 2 1 4 + 950 64 1 Fe 5 3 2 0 1 F dz2 4.792 0 2 1 5 + 951 64 1 Fe 6 3 2 1 1 F dxz 4.792 0 2 1 6 + 952 64 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 2 1 7 + 953 64 1 Fe 8 3 2 -2 2 F dxy 2.235 0 2 1 8 + 954 64 1 Fe 9 3 2 -1 2 F dyz 2.235 0 2 1 9 + 955 64 1 Fe 10 3 2 0 2 F dz2 2.235 0 2 1 10 + 956 64 1 Fe 11 3 2 1 2 F dxz 2.235 0 2 1 11 + 957 64 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 2 1 12 + 958 64 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 2 1 13 + 959 64 1 Fe 14 4 1 0 1 T Ppz 6.001 0 2 1 14 + 960 64 1 Fe 15 4 1 1 1 T Ppx 6.001 0 2 1 15 + 961 65 1 Fe 1 4 0 0 1 F s 6.001 1 2 1 1 + 962 65 1 Fe 2 4 0 0 2 F s 5.853 1 2 1 2 + 963 65 1 Fe 3 3 2 -2 1 F dxy 4.792 1 2 1 3 + 964 65 1 Fe 4 3 2 -1 1 F dyz 4.792 1 2 1 4 + 965 65 1 Fe 5 3 2 0 1 F dz2 4.792 1 2 1 5 + 966 65 1 Fe 6 3 2 1 1 F dxz 4.792 1 2 1 6 + 967 65 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 2 1 7 + 968 65 1 Fe 8 3 2 -2 2 F dxy 2.235 1 2 1 8 + 969 65 1 Fe 9 3 2 -1 2 F dyz 2.235 1 2 1 9 + 970 65 1 Fe 10 3 2 0 2 F dz2 2.235 1 2 1 10 + 971 65 1 Fe 11 3 2 1 2 F dxz 2.235 1 2 1 11 + 972 65 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 2 1 12 + 973 65 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 2 1 13 + 974 65 1 Fe 14 4 1 0 1 T Ppz 6.001 1 2 1 14 + 975 65 1 Fe 15 4 1 1 1 T Ppx 6.001 1 2 1 15 + 976 66 1 Fe 1 4 0 0 1 F s 6.001 2 2 1 1 + 977 66 1 Fe 2 4 0 0 2 F s 5.853 2 2 1 2 + 978 66 1 Fe 3 3 2 -2 1 F dxy 4.792 2 2 1 3 + 979 66 1 Fe 4 3 2 -1 1 F dyz 4.792 2 2 1 4 + 980 66 1 Fe 5 3 2 0 1 F dz2 4.792 2 2 1 5 + 981 66 1 Fe 6 3 2 1 1 F dxz 4.792 2 2 1 6 + 982 66 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 2 1 7 + 983 66 1 Fe 8 3 2 -2 2 F dxy 2.235 2 2 1 8 + 984 66 1 Fe 9 3 2 -1 2 F dyz 2.235 2 2 1 9 + 985 66 1 Fe 10 3 2 0 2 F dz2 2.235 2 2 1 10 + 986 66 1 Fe 11 3 2 1 2 F dxz 2.235 2 2 1 11 + 987 66 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 2 1 12 + 988 66 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 2 1 13 + 989 66 1 Fe 14 4 1 0 1 T Ppz 6.001 2 2 1 14 + 990 66 1 Fe 15 4 1 1 1 T Ppx 6.001 2 2 1 15 + 991 67 1 Fe 1 4 0 0 1 F s 6.001 3 2 1 1 + 992 67 1 Fe 2 4 0 0 2 F s 5.853 3 2 1 2 + 993 67 1 Fe 3 3 2 -2 1 F dxy 4.792 3 2 1 3 + 994 67 1 Fe 4 3 2 -1 1 F dyz 4.792 3 2 1 4 + 995 67 1 Fe 5 3 2 0 1 F dz2 4.792 3 2 1 5 + 996 67 1 Fe 6 3 2 1 1 F dxz 4.792 3 2 1 6 + 997 67 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 2 1 7 + 998 67 1 Fe 8 3 2 -2 2 F dxy 2.235 3 2 1 8 + 999 67 1 Fe 9 3 2 -1 2 F dyz 2.235 3 2 1 9 + 1000 67 1 Fe 10 3 2 0 2 F dz2 2.235 3 2 1 10 + 1001 67 1 Fe 11 3 2 1 2 F dxz 2.235 3 2 1 11 + 1002 67 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 2 1 12 + 1003 67 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 2 1 13 + 1004 67 1 Fe 14 4 1 0 1 T Ppz 6.001 3 2 1 14 + 1005 67 1 Fe 15 4 1 1 1 T Ppx 6.001 3 2 1 15 + 1006 68 1 Fe 1 4 0 0 1 F s 6.001 -3 2 1 1 + 1007 68 1 Fe 2 4 0 0 2 F s 5.853 -3 2 1 2 + 1008 68 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 2 1 3 + 1009 68 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 2 1 4 + 1010 68 1 Fe 5 3 2 0 1 F dz2 4.792 -3 2 1 5 + 1011 68 1 Fe 6 3 2 1 1 F dxz 4.792 -3 2 1 6 + 1012 68 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 2 1 7 + 1013 68 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 2 1 8 + 1014 68 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 2 1 9 + 1015 68 1 Fe 10 3 2 0 2 F dz2 2.235 -3 2 1 10 + 1016 68 1 Fe 11 3 2 1 2 F dxz 2.235 -3 2 1 11 + 1017 68 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 2 1 12 + 1018 68 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 2 1 13 + 1019 68 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 2 1 14 + 1020 68 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 2 1 15 + 1021 69 1 Fe 1 4 0 0 1 F s 6.001 -2 2 1 1 + 1022 69 1 Fe 2 4 0 0 2 F s 5.853 -2 2 1 2 + 1023 69 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 2 1 3 + 1024 69 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 2 1 4 + 1025 69 1 Fe 5 3 2 0 1 F dz2 4.792 -2 2 1 5 + 1026 69 1 Fe 6 3 2 1 1 F dxz 4.792 -2 2 1 6 + 1027 69 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 2 1 7 + 1028 69 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 2 1 8 + 1029 69 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 2 1 9 + 1030 69 1 Fe 10 3 2 0 2 F dz2 2.235 -2 2 1 10 + 1031 69 1 Fe 11 3 2 1 2 F dxz 2.235 -2 2 1 11 + 1032 69 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 2 1 12 + 1033 69 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 2 1 13 + 1034 69 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 2 1 14 + 1035 69 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 2 1 15 + 1036 70 1 Fe 1 4 0 0 1 F s 6.001 -1 2 1 1 + 1037 70 1 Fe 2 4 0 0 2 F s 5.853 -1 2 1 2 + 1038 70 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 2 1 3 + 1039 70 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 2 1 4 + 1040 70 1 Fe 5 3 2 0 1 F dz2 4.792 -1 2 1 5 + 1041 70 1 Fe 6 3 2 1 1 F dxz 4.792 -1 2 1 6 + 1042 70 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 2 1 7 + 1043 70 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 2 1 8 + 1044 70 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 2 1 9 + 1045 70 1 Fe 10 3 2 0 2 F dz2 2.235 -1 2 1 10 + 1046 70 1 Fe 11 3 2 1 2 F dxz 2.235 -1 2 1 11 + 1047 70 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 2 1 12 + 1048 70 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 2 1 13 + 1049 70 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 2 1 14 + 1050 70 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 2 1 15 + 1051 71 1 Fe 1 4 0 0 1 F s 6.001 0 3 1 1 + 1052 71 1 Fe 2 4 0 0 2 F s 5.853 0 3 1 2 + 1053 71 1 Fe 3 3 2 -2 1 F dxy 4.792 0 3 1 3 + 1054 71 1 Fe 4 3 2 -1 1 F dyz 4.792 0 3 1 4 + 1055 71 1 Fe 5 3 2 0 1 F dz2 4.792 0 3 1 5 + 1056 71 1 Fe 6 3 2 1 1 F dxz 4.792 0 3 1 6 + 1057 71 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 3 1 7 + 1058 71 1 Fe 8 3 2 -2 2 F dxy 2.235 0 3 1 8 + 1059 71 1 Fe 9 3 2 -1 2 F dyz 2.235 0 3 1 9 + 1060 71 1 Fe 10 3 2 0 2 F dz2 2.235 0 3 1 10 + 1061 71 1 Fe 11 3 2 1 2 F dxz 2.235 0 3 1 11 + 1062 71 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 3 1 12 + 1063 71 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 3 1 13 + 1064 71 1 Fe 14 4 1 0 1 T Ppz 6.001 0 3 1 14 + 1065 71 1 Fe 15 4 1 1 1 T Ppx 6.001 0 3 1 15 + 1066 72 1 Fe 1 4 0 0 1 F s 6.001 1 3 1 1 + 1067 72 1 Fe 2 4 0 0 2 F s 5.853 1 3 1 2 + 1068 72 1 Fe 3 3 2 -2 1 F dxy 4.792 1 3 1 3 + 1069 72 1 Fe 4 3 2 -1 1 F dyz 4.792 1 3 1 4 + 1070 72 1 Fe 5 3 2 0 1 F dz2 4.792 1 3 1 5 + 1071 72 1 Fe 6 3 2 1 1 F dxz 4.792 1 3 1 6 + 1072 72 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 3 1 7 + 1073 72 1 Fe 8 3 2 -2 2 F dxy 2.235 1 3 1 8 + 1074 72 1 Fe 9 3 2 -1 2 F dyz 2.235 1 3 1 9 + 1075 72 1 Fe 10 3 2 0 2 F dz2 2.235 1 3 1 10 + 1076 72 1 Fe 11 3 2 1 2 F dxz 2.235 1 3 1 11 + 1077 72 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 3 1 12 + 1078 72 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 3 1 13 + 1079 72 1 Fe 14 4 1 0 1 T Ppz 6.001 1 3 1 14 + 1080 72 1 Fe 15 4 1 1 1 T Ppx 6.001 1 3 1 15 + 1081 73 1 Fe 1 4 0 0 1 F s 6.001 2 3 1 1 + 1082 73 1 Fe 2 4 0 0 2 F s 5.853 2 3 1 2 + 1083 73 1 Fe 3 3 2 -2 1 F dxy 4.792 2 3 1 3 + 1084 73 1 Fe 4 3 2 -1 1 F dyz 4.792 2 3 1 4 + 1085 73 1 Fe 5 3 2 0 1 F dz2 4.792 2 3 1 5 + 1086 73 1 Fe 6 3 2 1 1 F dxz 4.792 2 3 1 6 + 1087 73 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 3 1 7 + 1088 73 1 Fe 8 3 2 -2 2 F dxy 2.235 2 3 1 8 + 1089 73 1 Fe 9 3 2 -1 2 F dyz 2.235 2 3 1 9 + 1090 73 1 Fe 10 3 2 0 2 F dz2 2.235 2 3 1 10 + 1091 73 1 Fe 11 3 2 1 2 F dxz 2.235 2 3 1 11 + 1092 73 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 3 1 12 + 1093 73 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 3 1 13 + 1094 73 1 Fe 14 4 1 0 1 T Ppz 6.001 2 3 1 14 + 1095 73 1 Fe 15 4 1 1 1 T Ppx 6.001 2 3 1 15 + 1096 74 1 Fe 1 4 0 0 1 F s 6.001 3 3 1 1 + 1097 74 1 Fe 2 4 0 0 2 F s 5.853 3 3 1 2 + 1098 74 1 Fe 3 3 2 -2 1 F dxy 4.792 3 3 1 3 + 1099 74 1 Fe 4 3 2 -1 1 F dyz 4.792 3 3 1 4 + 1100 74 1 Fe 5 3 2 0 1 F dz2 4.792 3 3 1 5 + 1101 74 1 Fe 6 3 2 1 1 F dxz 4.792 3 3 1 6 + 1102 74 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 3 1 7 + 1103 74 1 Fe 8 3 2 -2 2 F dxy 2.235 3 3 1 8 + 1104 74 1 Fe 9 3 2 -1 2 F dyz 2.235 3 3 1 9 + 1105 74 1 Fe 10 3 2 0 2 F dz2 2.235 3 3 1 10 + 1106 74 1 Fe 11 3 2 1 2 F dxz 2.235 3 3 1 11 + 1107 74 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 3 1 12 + 1108 74 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 3 1 13 + 1109 74 1 Fe 14 4 1 0 1 T Ppz 6.001 3 3 1 14 + 1110 74 1 Fe 15 4 1 1 1 T Ppx 6.001 3 3 1 15 + 1111 75 1 Fe 1 4 0 0 1 F s 6.001 -3 3 1 1 + 1112 75 1 Fe 2 4 0 0 2 F s 5.853 -3 3 1 2 + 1113 75 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 3 1 3 + 1114 75 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 3 1 4 + 1115 75 1 Fe 5 3 2 0 1 F dz2 4.792 -3 3 1 5 + 1116 75 1 Fe 6 3 2 1 1 F dxz 4.792 -3 3 1 6 + 1117 75 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 3 1 7 + 1118 75 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 3 1 8 + 1119 75 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 3 1 9 + 1120 75 1 Fe 10 3 2 0 2 F dz2 2.235 -3 3 1 10 + 1121 75 1 Fe 11 3 2 1 2 F dxz 2.235 -3 3 1 11 + 1122 75 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 3 1 12 + 1123 75 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 3 1 13 + 1124 75 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 3 1 14 + 1125 75 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 3 1 15 + 1126 76 1 Fe 1 4 0 0 1 F s 6.001 -2 3 1 1 + 1127 76 1 Fe 2 4 0 0 2 F s 5.853 -2 3 1 2 + 1128 76 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 3 1 3 + 1129 76 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 3 1 4 + 1130 76 1 Fe 5 3 2 0 1 F dz2 4.792 -2 3 1 5 + 1131 76 1 Fe 6 3 2 1 1 F dxz 4.792 -2 3 1 6 + 1132 76 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 3 1 7 + 1133 76 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 3 1 8 + 1134 76 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 3 1 9 + 1135 76 1 Fe 10 3 2 0 2 F dz2 2.235 -2 3 1 10 + 1136 76 1 Fe 11 3 2 1 2 F dxz 2.235 -2 3 1 11 + 1137 76 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 3 1 12 + 1138 76 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 3 1 13 + 1139 76 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 3 1 14 + 1140 76 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 3 1 15 + 1141 77 1 Fe 1 4 0 0 1 F s 6.001 -1 3 1 1 + 1142 77 1 Fe 2 4 0 0 2 F s 5.853 -1 3 1 2 + 1143 77 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 3 1 3 + 1144 77 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 3 1 4 + 1145 77 1 Fe 5 3 2 0 1 F dz2 4.792 -1 3 1 5 + 1146 77 1 Fe 6 3 2 1 1 F dxz 4.792 -1 3 1 6 + 1147 77 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 3 1 7 + 1148 77 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 3 1 8 + 1149 77 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 3 1 9 + 1150 77 1 Fe 10 3 2 0 2 F dz2 2.235 -1 3 1 10 + 1151 77 1 Fe 11 3 2 1 2 F dxz 2.235 -1 3 1 11 + 1152 77 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 3 1 12 + 1153 77 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 3 1 13 + 1154 77 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 3 1 14 + 1155 77 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 3 1 15 + 1156 78 1 Fe 1 4 0 0 1 F s 6.001 0 -3 1 1 + 1157 78 1 Fe 2 4 0 0 2 F s 5.853 0 -3 1 2 + 1158 78 1 Fe 3 3 2 -2 1 F dxy 4.792 0 -3 1 3 + 1159 78 1 Fe 4 3 2 -1 1 F dyz 4.792 0 -3 1 4 + 1160 78 1 Fe 5 3 2 0 1 F dz2 4.792 0 -3 1 5 + 1161 78 1 Fe 6 3 2 1 1 F dxz 4.792 0 -3 1 6 + 1162 78 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 -3 1 7 + 1163 78 1 Fe 8 3 2 -2 2 F dxy 2.235 0 -3 1 8 + 1164 78 1 Fe 9 3 2 -1 2 F dyz 2.235 0 -3 1 9 + 1165 78 1 Fe 10 3 2 0 2 F dz2 2.235 0 -3 1 10 + 1166 78 1 Fe 11 3 2 1 2 F dxz 2.235 0 -3 1 11 + 1167 78 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 -3 1 12 + 1168 78 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 -3 1 13 + 1169 78 1 Fe 14 4 1 0 1 T Ppz 6.001 0 -3 1 14 + 1170 78 1 Fe 15 4 1 1 1 T Ppx 6.001 0 -3 1 15 + 1171 79 1 Fe 1 4 0 0 1 F s 6.001 1 -3 1 1 + 1172 79 1 Fe 2 4 0 0 2 F s 5.853 1 -3 1 2 + 1173 79 1 Fe 3 3 2 -2 1 F dxy 4.792 1 -3 1 3 + 1174 79 1 Fe 4 3 2 -1 1 F dyz 4.792 1 -3 1 4 + 1175 79 1 Fe 5 3 2 0 1 F dz2 4.792 1 -3 1 5 + 1176 79 1 Fe 6 3 2 1 1 F dxz 4.792 1 -3 1 6 + 1177 79 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 -3 1 7 + 1178 79 1 Fe 8 3 2 -2 2 F dxy 2.235 1 -3 1 8 + 1179 79 1 Fe 9 3 2 -1 2 F dyz 2.235 1 -3 1 9 + 1180 79 1 Fe 10 3 2 0 2 F dz2 2.235 1 -3 1 10 + 1181 79 1 Fe 11 3 2 1 2 F dxz 2.235 1 -3 1 11 + 1182 79 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 -3 1 12 + 1183 79 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 -3 1 13 + 1184 79 1 Fe 14 4 1 0 1 T Ppz 6.001 1 -3 1 14 + 1185 79 1 Fe 15 4 1 1 1 T Ppx 6.001 1 -3 1 15 + 1186 80 1 Fe 1 4 0 0 1 F s 6.001 2 -3 1 1 + 1187 80 1 Fe 2 4 0 0 2 F s 5.853 2 -3 1 2 + 1188 80 1 Fe 3 3 2 -2 1 F dxy 4.792 2 -3 1 3 + 1189 80 1 Fe 4 3 2 -1 1 F dyz 4.792 2 -3 1 4 + 1190 80 1 Fe 5 3 2 0 1 F dz2 4.792 2 -3 1 5 + 1191 80 1 Fe 6 3 2 1 1 F dxz 4.792 2 -3 1 6 + 1192 80 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 -3 1 7 + 1193 80 1 Fe 8 3 2 -2 2 F dxy 2.235 2 -3 1 8 + 1194 80 1 Fe 9 3 2 -1 2 F dyz 2.235 2 -3 1 9 + 1195 80 1 Fe 10 3 2 0 2 F dz2 2.235 2 -3 1 10 + 1196 80 1 Fe 11 3 2 1 2 F dxz 2.235 2 -3 1 11 + 1197 80 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 -3 1 12 + 1198 80 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 -3 1 13 + 1199 80 1 Fe 14 4 1 0 1 T Ppz 6.001 2 -3 1 14 + 1200 80 1 Fe 15 4 1 1 1 T Ppx 6.001 2 -3 1 15 + 1201 81 1 Fe 1 4 0 0 1 F s 6.001 3 -3 1 1 + 1202 81 1 Fe 2 4 0 0 2 F s 5.853 3 -3 1 2 + 1203 81 1 Fe 3 3 2 -2 1 F dxy 4.792 3 -3 1 3 + 1204 81 1 Fe 4 3 2 -1 1 F dyz 4.792 3 -3 1 4 + 1205 81 1 Fe 5 3 2 0 1 F dz2 4.792 3 -3 1 5 + 1206 81 1 Fe 6 3 2 1 1 F dxz 4.792 3 -3 1 6 + 1207 81 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 -3 1 7 + 1208 81 1 Fe 8 3 2 -2 2 F dxy 2.235 3 -3 1 8 + 1209 81 1 Fe 9 3 2 -1 2 F dyz 2.235 3 -3 1 9 + 1210 81 1 Fe 10 3 2 0 2 F dz2 2.235 3 -3 1 10 + 1211 81 1 Fe 11 3 2 1 2 F dxz 2.235 3 -3 1 11 + 1212 81 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 -3 1 12 + 1213 81 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 -3 1 13 + 1214 81 1 Fe 14 4 1 0 1 T Ppz 6.001 3 -3 1 14 + 1215 81 1 Fe 15 4 1 1 1 T Ppx 6.001 3 -3 1 15 + 1216 82 1 Fe 1 4 0 0 1 F s 6.001 -3 -3 1 1 + 1217 82 1 Fe 2 4 0 0 2 F s 5.853 -3 -3 1 2 + 1218 82 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 -3 1 3 + 1219 82 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 -3 1 4 + 1220 82 1 Fe 5 3 2 0 1 F dz2 4.792 -3 -3 1 5 + 1221 82 1 Fe 6 3 2 1 1 F dxz 4.792 -3 -3 1 6 + 1222 82 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 -3 1 7 + 1223 82 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 -3 1 8 + 1224 82 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 -3 1 9 + 1225 82 1 Fe 10 3 2 0 2 F dz2 2.235 -3 -3 1 10 + 1226 82 1 Fe 11 3 2 1 2 F dxz 2.235 -3 -3 1 11 + 1227 82 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 -3 1 12 + 1228 82 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 -3 1 13 + 1229 82 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 -3 1 14 + 1230 82 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 -3 1 15 + 1231 83 1 Fe 1 4 0 0 1 F s 6.001 -2 -3 1 1 + 1232 83 1 Fe 2 4 0 0 2 F s 5.853 -2 -3 1 2 + 1233 83 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 -3 1 3 + 1234 83 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 -3 1 4 + 1235 83 1 Fe 5 3 2 0 1 F dz2 4.792 -2 -3 1 5 + 1236 83 1 Fe 6 3 2 1 1 F dxz 4.792 -2 -3 1 6 + 1237 83 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 -3 1 7 + 1238 83 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 -3 1 8 + 1239 83 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 -3 1 9 + 1240 83 1 Fe 10 3 2 0 2 F dz2 2.235 -2 -3 1 10 + 1241 83 1 Fe 11 3 2 1 2 F dxz 2.235 -2 -3 1 11 + 1242 83 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 -3 1 12 + 1243 83 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 -3 1 13 + 1244 83 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 -3 1 14 + 1245 83 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 -3 1 15 + 1246 84 1 Fe 1 4 0 0 1 F s 6.001 -1 -3 1 1 + 1247 84 1 Fe 2 4 0 0 2 F s 5.853 -1 -3 1 2 + 1248 84 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 -3 1 3 + 1249 84 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 -3 1 4 + 1250 84 1 Fe 5 3 2 0 1 F dz2 4.792 -1 -3 1 5 + 1251 84 1 Fe 6 3 2 1 1 F dxz 4.792 -1 -3 1 6 + 1252 84 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 -3 1 7 + 1253 84 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 -3 1 8 + 1254 84 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 -3 1 9 + 1255 84 1 Fe 10 3 2 0 2 F dz2 2.235 -1 -3 1 10 + 1256 84 1 Fe 11 3 2 1 2 F dxz 2.235 -1 -3 1 11 + 1257 84 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 -3 1 12 + 1258 84 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 -3 1 13 + 1259 84 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 -3 1 14 + 1260 84 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 -3 1 15 + 1261 85 1 Fe 1 4 0 0 1 F s 6.001 0 -2 1 1 + 1262 85 1 Fe 2 4 0 0 2 F s 5.853 0 -2 1 2 + 1263 85 1 Fe 3 3 2 -2 1 F dxy 4.792 0 -2 1 3 + 1264 85 1 Fe 4 3 2 -1 1 F dyz 4.792 0 -2 1 4 + 1265 85 1 Fe 5 3 2 0 1 F dz2 4.792 0 -2 1 5 + 1266 85 1 Fe 6 3 2 1 1 F dxz 4.792 0 -2 1 6 + 1267 85 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 -2 1 7 + 1268 85 1 Fe 8 3 2 -2 2 F dxy 2.235 0 -2 1 8 + 1269 85 1 Fe 9 3 2 -1 2 F dyz 2.235 0 -2 1 9 + 1270 85 1 Fe 10 3 2 0 2 F dz2 2.235 0 -2 1 10 + 1271 85 1 Fe 11 3 2 1 2 F dxz 2.235 0 -2 1 11 + 1272 85 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 -2 1 12 + 1273 85 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 -2 1 13 + 1274 85 1 Fe 14 4 1 0 1 T Ppz 6.001 0 -2 1 14 + 1275 85 1 Fe 15 4 1 1 1 T Ppx 6.001 0 -2 1 15 + 1276 86 1 Fe 1 4 0 0 1 F s 6.001 1 -2 1 1 + 1277 86 1 Fe 2 4 0 0 2 F s 5.853 1 -2 1 2 + 1278 86 1 Fe 3 3 2 -2 1 F dxy 4.792 1 -2 1 3 + 1279 86 1 Fe 4 3 2 -1 1 F dyz 4.792 1 -2 1 4 + 1280 86 1 Fe 5 3 2 0 1 F dz2 4.792 1 -2 1 5 + 1281 86 1 Fe 6 3 2 1 1 F dxz 4.792 1 -2 1 6 + 1282 86 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 -2 1 7 + 1283 86 1 Fe 8 3 2 -2 2 F dxy 2.235 1 -2 1 8 + 1284 86 1 Fe 9 3 2 -1 2 F dyz 2.235 1 -2 1 9 + 1285 86 1 Fe 10 3 2 0 2 F dz2 2.235 1 -2 1 10 + 1286 86 1 Fe 11 3 2 1 2 F dxz 2.235 1 -2 1 11 + 1287 86 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 -2 1 12 + 1288 86 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 -2 1 13 + 1289 86 1 Fe 14 4 1 0 1 T Ppz 6.001 1 -2 1 14 + 1290 86 1 Fe 15 4 1 1 1 T Ppx 6.001 1 -2 1 15 + 1291 87 1 Fe 1 4 0 0 1 F s 6.001 2 -2 1 1 + 1292 87 1 Fe 2 4 0 0 2 F s 5.853 2 -2 1 2 + 1293 87 1 Fe 3 3 2 -2 1 F dxy 4.792 2 -2 1 3 + 1294 87 1 Fe 4 3 2 -1 1 F dyz 4.792 2 -2 1 4 + 1295 87 1 Fe 5 3 2 0 1 F dz2 4.792 2 -2 1 5 + 1296 87 1 Fe 6 3 2 1 1 F dxz 4.792 2 -2 1 6 + 1297 87 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 -2 1 7 + 1298 87 1 Fe 8 3 2 -2 2 F dxy 2.235 2 -2 1 8 + 1299 87 1 Fe 9 3 2 -1 2 F dyz 2.235 2 -2 1 9 + 1300 87 1 Fe 10 3 2 0 2 F dz2 2.235 2 -2 1 10 + 1301 87 1 Fe 11 3 2 1 2 F dxz 2.235 2 -2 1 11 + 1302 87 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 -2 1 12 + 1303 87 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 -2 1 13 + 1304 87 1 Fe 14 4 1 0 1 T Ppz 6.001 2 -2 1 14 + 1305 87 1 Fe 15 4 1 1 1 T Ppx 6.001 2 -2 1 15 + 1306 88 1 Fe 1 4 0 0 1 F s 6.001 3 -2 1 1 + 1307 88 1 Fe 2 4 0 0 2 F s 5.853 3 -2 1 2 + 1308 88 1 Fe 3 3 2 -2 1 F dxy 4.792 3 -2 1 3 + 1309 88 1 Fe 4 3 2 -1 1 F dyz 4.792 3 -2 1 4 + 1310 88 1 Fe 5 3 2 0 1 F dz2 4.792 3 -2 1 5 + 1311 88 1 Fe 6 3 2 1 1 F dxz 4.792 3 -2 1 6 + 1312 88 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 -2 1 7 + 1313 88 1 Fe 8 3 2 -2 2 F dxy 2.235 3 -2 1 8 + 1314 88 1 Fe 9 3 2 -1 2 F dyz 2.235 3 -2 1 9 + 1315 88 1 Fe 10 3 2 0 2 F dz2 2.235 3 -2 1 10 + 1316 88 1 Fe 11 3 2 1 2 F dxz 2.235 3 -2 1 11 + 1317 88 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 -2 1 12 + 1318 88 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 -2 1 13 + 1319 88 1 Fe 14 4 1 0 1 T Ppz 6.001 3 -2 1 14 + 1320 88 1 Fe 15 4 1 1 1 T Ppx 6.001 3 -2 1 15 + 1321 89 1 Fe 1 4 0 0 1 F s 6.001 -3 -2 1 1 + 1322 89 1 Fe 2 4 0 0 2 F s 5.853 -3 -2 1 2 + 1323 89 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 -2 1 3 + 1324 89 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 -2 1 4 + 1325 89 1 Fe 5 3 2 0 1 F dz2 4.792 -3 -2 1 5 + 1326 89 1 Fe 6 3 2 1 1 F dxz 4.792 -3 -2 1 6 + 1327 89 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 -2 1 7 + 1328 89 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 -2 1 8 + 1329 89 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 -2 1 9 + 1330 89 1 Fe 10 3 2 0 2 F dz2 2.235 -3 -2 1 10 + 1331 89 1 Fe 11 3 2 1 2 F dxz 2.235 -3 -2 1 11 + 1332 89 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 -2 1 12 + 1333 89 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 -2 1 13 + 1334 89 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 -2 1 14 + 1335 89 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 -2 1 15 + 1336 90 1 Fe 1 4 0 0 1 F s 6.001 -2 -2 1 1 + 1337 90 1 Fe 2 4 0 0 2 F s 5.853 -2 -2 1 2 + 1338 90 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 -2 1 3 + 1339 90 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 -2 1 4 + 1340 90 1 Fe 5 3 2 0 1 F dz2 4.792 -2 -2 1 5 + 1341 90 1 Fe 6 3 2 1 1 F dxz 4.792 -2 -2 1 6 + 1342 90 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 -2 1 7 + 1343 90 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 -2 1 8 + 1344 90 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 -2 1 9 + 1345 90 1 Fe 10 3 2 0 2 F dz2 2.235 -2 -2 1 10 + 1346 90 1 Fe 11 3 2 1 2 F dxz 2.235 -2 -2 1 11 + 1347 90 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 -2 1 12 + 1348 90 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 -2 1 13 + 1349 90 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 -2 1 14 + 1350 90 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 -2 1 15 + 1351 91 1 Fe 1 4 0 0 1 F s 6.001 -1 -2 1 1 + 1352 91 1 Fe 2 4 0 0 2 F s 5.853 -1 -2 1 2 + 1353 91 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 -2 1 3 + 1354 91 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 -2 1 4 + 1355 91 1 Fe 5 3 2 0 1 F dz2 4.792 -1 -2 1 5 + 1356 91 1 Fe 6 3 2 1 1 F dxz 4.792 -1 -2 1 6 + 1357 91 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 -2 1 7 + 1358 91 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 -2 1 8 + 1359 91 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 -2 1 9 + 1360 91 1 Fe 10 3 2 0 2 F dz2 2.235 -1 -2 1 10 + 1361 91 1 Fe 11 3 2 1 2 F dxz 2.235 -1 -2 1 11 + 1362 91 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 -2 1 12 + 1363 91 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 -2 1 13 + 1364 91 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 -2 1 14 + 1365 91 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 -2 1 15 + 1366 92 1 Fe 1 4 0 0 1 F s 6.001 0 -1 1 1 + 1367 92 1 Fe 2 4 0 0 2 F s 5.853 0 -1 1 2 + 1368 92 1 Fe 3 3 2 -2 1 F dxy 4.792 0 -1 1 3 + 1369 92 1 Fe 4 3 2 -1 1 F dyz 4.792 0 -1 1 4 + 1370 92 1 Fe 5 3 2 0 1 F dz2 4.792 0 -1 1 5 + 1371 92 1 Fe 6 3 2 1 1 F dxz 4.792 0 -1 1 6 + 1372 92 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 -1 1 7 + 1373 92 1 Fe 8 3 2 -2 2 F dxy 2.235 0 -1 1 8 + 1374 92 1 Fe 9 3 2 -1 2 F dyz 2.235 0 -1 1 9 + 1375 92 1 Fe 10 3 2 0 2 F dz2 2.235 0 -1 1 10 + 1376 92 1 Fe 11 3 2 1 2 F dxz 2.235 0 -1 1 11 + 1377 92 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 -1 1 12 + 1378 92 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 -1 1 13 + 1379 92 1 Fe 14 4 1 0 1 T Ppz 6.001 0 -1 1 14 + 1380 92 1 Fe 15 4 1 1 1 T Ppx 6.001 0 -1 1 15 + 1381 93 1 Fe 1 4 0 0 1 F s 6.001 1 -1 1 1 + 1382 93 1 Fe 2 4 0 0 2 F s 5.853 1 -1 1 2 + 1383 93 1 Fe 3 3 2 -2 1 F dxy 4.792 1 -1 1 3 + 1384 93 1 Fe 4 3 2 -1 1 F dyz 4.792 1 -1 1 4 + 1385 93 1 Fe 5 3 2 0 1 F dz2 4.792 1 -1 1 5 + 1386 93 1 Fe 6 3 2 1 1 F dxz 4.792 1 -1 1 6 + 1387 93 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 -1 1 7 + 1388 93 1 Fe 8 3 2 -2 2 F dxy 2.235 1 -1 1 8 + 1389 93 1 Fe 9 3 2 -1 2 F dyz 2.235 1 -1 1 9 + 1390 93 1 Fe 10 3 2 0 2 F dz2 2.235 1 -1 1 10 + 1391 93 1 Fe 11 3 2 1 2 F dxz 2.235 1 -1 1 11 + 1392 93 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 -1 1 12 + 1393 93 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 -1 1 13 + 1394 93 1 Fe 14 4 1 0 1 T Ppz 6.001 1 -1 1 14 + 1395 93 1 Fe 15 4 1 1 1 T Ppx 6.001 1 -1 1 15 + 1396 94 1 Fe 1 4 0 0 1 F s 6.001 2 -1 1 1 + 1397 94 1 Fe 2 4 0 0 2 F s 5.853 2 -1 1 2 + 1398 94 1 Fe 3 3 2 -2 1 F dxy 4.792 2 -1 1 3 + 1399 94 1 Fe 4 3 2 -1 1 F dyz 4.792 2 -1 1 4 + 1400 94 1 Fe 5 3 2 0 1 F dz2 4.792 2 -1 1 5 + 1401 94 1 Fe 6 3 2 1 1 F dxz 4.792 2 -1 1 6 + 1402 94 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 -1 1 7 + 1403 94 1 Fe 8 3 2 -2 2 F dxy 2.235 2 -1 1 8 + 1404 94 1 Fe 9 3 2 -1 2 F dyz 2.235 2 -1 1 9 + 1405 94 1 Fe 10 3 2 0 2 F dz2 2.235 2 -1 1 10 + 1406 94 1 Fe 11 3 2 1 2 F dxz 2.235 2 -1 1 11 + 1407 94 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 -1 1 12 + 1408 94 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 -1 1 13 + 1409 94 1 Fe 14 4 1 0 1 T Ppz 6.001 2 -1 1 14 + 1410 94 1 Fe 15 4 1 1 1 T Ppx 6.001 2 -1 1 15 + 1411 95 1 Fe 1 4 0 0 1 F s 6.001 3 -1 1 1 + 1412 95 1 Fe 2 4 0 0 2 F s 5.853 3 -1 1 2 + 1413 95 1 Fe 3 3 2 -2 1 F dxy 4.792 3 -1 1 3 + 1414 95 1 Fe 4 3 2 -1 1 F dyz 4.792 3 -1 1 4 + 1415 95 1 Fe 5 3 2 0 1 F dz2 4.792 3 -1 1 5 + 1416 95 1 Fe 6 3 2 1 1 F dxz 4.792 3 -1 1 6 + 1417 95 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 -1 1 7 + 1418 95 1 Fe 8 3 2 -2 2 F dxy 2.235 3 -1 1 8 + 1419 95 1 Fe 9 3 2 -1 2 F dyz 2.235 3 -1 1 9 + 1420 95 1 Fe 10 3 2 0 2 F dz2 2.235 3 -1 1 10 + 1421 95 1 Fe 11 3 2 1 2 F dxz 2.235 3 -1 1 11 + 1422 95 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 -1 1 12 + 1423 95 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 -1 1 13 + 1424 95 1 Fe 14 4 1 0 1 T Ppz 6.001 3 -1 1 14 + 1425 95 1 Fe 15 4 1 1 1 T Ppx 6.001 3 -1 1 15 + 1426 96 1 Fe 1 4 0 0 1 F s 6.001 -3 -1 1 1 + 1427 96 1 Fe 2 4 0 0 2 F s 5.853 -3 -1 1 2 + 1428 96 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 -1 1 3 + 1429 96 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 -1 1 4 + 1430 96 1 Fe 5 3 2 0 1 F dz2 4.792 -3 -1 1 5 + 1431 96 1 Fe 6 3 2 1 1 F dxz 4.792 -3 -1 1 6 + 1432 96 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 -1 1 7 + 1433 96 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 -1 1 8 + 1434 96 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 -1 1 9 + 1435 96 1 Fe 10 3 2 0 2 F dz2 2.235 -3 -1 1 10 + 1436 96 1 Fe 11 3 2 1 2 F dxz 2.235 -3 -1 1 11 + 1437 96 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 -1 1 12 + 1438 96 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 -1 1 13 + 1439 96 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 -1 1 14 + 1440 96 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 -1 1 15 + 1441 97 1 Fe 1 4 0 0 1 F s 6.001 -2 -1 1 1 + 1442 97 1 Fe 2 4 0 0 2 F s 5.853 -2 -1 1 2 + 1443 97 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 -1 1 3 + 1444 97 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 -1 1 4 + 1445 97 1 Fe 5 3 2 0 1 F dz2 4.792 -2 -1 1 5 + 1446 97 1 Fe 6 3 2 1 1 F dxz 4.792 -2 -1 1 6 + 1447 97 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 -1 1 7 + 1448 97 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 -1 1 8 + 1449 97 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 -1 1 9 + 1450 97 1 Fe 10 3 2 0 2 F dz2 2.235 -2 -1 1 10 + 1451 97 1 Fe 11 3 2 1 2 F dxz 2.235 -2 -1 1 11 + 1452 97 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 -1 1 12 + 1453 97 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 -1 1 13 + 1454 97 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 -1 1 14 + 1455 97 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 -1 1 15 + 1456 98 1 Fe 1 4 0 0 1 F s 6.001 -1 -1 1 1 + 1457 98 1 Fe 2 4 0 0 2 F s 5.853 -1 -1 1 2 + 1458 98 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 -1 1 3 + 1459 98 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 -1 1 4 + 1460 98 1 Fe 5 3 2 0 1 F dz2 4.792 -1 -1 1 5 + 1461 98 1 Fe 6 3 2 1 1 F dxz 4.792 -1 -1 1 6 + 1462 98 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 -1 1 7 + 1463 98 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 -1 1 8 + 1464 98 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 -1 1 9 + 1465 98 1 Fe 10 3 2 0 2 F dz2 2.235 -1 -1 1 10 + 1466 98 1 Fe 11 3 2 1 2 F dxz 2.235 -1 -1 1 11 + 1467 98 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 -1 1 12 + 1468 98 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 -1 1 13 + 1469 98 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 -1 1 14 + 1470 98 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 -1 1 15 + 1471 99 1 Fe 1 4 0 0 1 F s 6.001 0 0 2 1 + 1472 99 1 Fe 2 4 0 0 2 F s 5.853 0 0 2 2 + 1473 99 1 Fe 3 3 2 -2 1 F dxy 4.792 0 0 2 3 + 1474 99 1 Fe 4 3 2 -1 1 F dyz 4.792 0 0 2 4 + 1475 99 1 Fe 5 3 2 0 1 F dz2 4.792 0 0 2 5 + 1476 99 1 Fe 6 3 2 1 1 F dxz 4.792 0 0 2 6 + 1477 99 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 0 2 7 + 1478 99 1 Fe 8 3 2 -2 2 F dxy 2.235 0 0 2 8 + 1479 99 1 Fe 9 3 2 -1 2 F dyz 2.235 0 0 2 9 + 1480 99 1 Fe 10 3 2 0 2 F dz2 2.235 0 0 2 10 + 1481 99 1 Fe 11 3 2 1 2 F dxz 2.235 0 0 2 11 + 1482 99 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 0 2 12 + 1483 99 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 0 2 13 + 1484 99 1 Fe 14 4 1 0 1 T Ppz 6.001 0 0 2 14 + 1485 99 1 Fe 15 4 1 1 1 T Ppx 6.001 0 0 2 15 + 1486 100 1 Fe 1 4 0 0 1 F s 6.001 1 0 2 1 + 1487 100 1 Fe 2 4 0 0 2 F s 5.853 1 0 2 2 + 1488 100 1 Fe 3 3 2 -2 1 F dxy 4.792 1 0 2 3 + 1489 100 1 Fe 4 3 2 -1 1 F dyz 4.792 1 0 2 4 + 1490 100 1 Fe 5 3 2 0 1 F dz2 4.792 1 0 2 5 + 1491 100 1 Fe 6 3 2 1 1 F dxz 4.792 1 0 2 6 + 1492 100 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 0 2 7 + 1493 100 1 Fe 8 3 2 -2 2 F dxy 2.235 1 0 2 8 + 1494 100 1 Fe 9 3 2 -1 2 F dyz 2.235 1 0 2 9 + 1495 100 1 Fe 10 3 2 0 2 F dz2 2.235 1 0 2 10 + 1496 100 1 Fe 11 3 2 1 2 F dxz 2.235 1 0 2 11 + 1497 100 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 0 2 12 + 1498 100 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 0 2 13 + 1499 100 1 Fe 14 4 1 0 1 T Ppz 6.001 1 0 2 14 + 1500 100 1 Fe 15 4 1 1 1 T Ppx 6.001 1 0 2 15 + 1501 101 1 Fe 1 4 0 0 1 F s 6.001 2 0 2 1 + 1502 101 1 Fe 2 4 0 0 2 F s 5.853 2 0 2 2 + 1503 101 1 Fe 3 3 2 -2 1 F dxy 4.792 2 0 2 3 + 1504 101 1 Fe 4 3 2 -1 1 F dyz 4.792 2 0 2 4 + 1505 101 1 Fe 5 3 2 0 1 F dz2 4.792 2 0 2 5 + 1506 101 1 Fe 6 3 2 1 1 F dxz 4.792 2 0 2 6 + 1507 101 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 0 2 7 + 1508 101 1 Fe 8 3 2 -2 2 F dxy 2.235 2 0 2 8 + 1509 101 1 Fe 9 3 2 -1 2 F dyz 2.235 2 0 2 9 + 1510 101 1 Fe 10 3 2 0 2 F dz2 2.235 2 0 2 10 + 1511 101 1 Fe 11 3 2 1 2 F dxz 2.235 2 0 2 11 + 1512 101 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 0 2 12 + 1513 101 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 0 2 13 + 1514 101 1 Fe 14 4 1 0 1 T Ppz 6.001 2 0 2 14 + 1515 101 1 Fe 15 4 1 1 1 T Ppx 6.001 2 0 2 15 + 1516 102 1 Fe 1 4 0 0 1 F s 6.001 3 0 2 1 + 1517 102 1 Fe 2 4 0 0 2 F s 5.853 3 0 2 2 + 1518 102 1 Fe 3 3 2 -2 1 F dxy 4.792 3 0 2 3 + 1519 102 1 Fe 4 3 2 -1 1 F dyz 4.792 3 0 2 4 + 1520 102 1 Fe 5 3 2 0 1 F dz2 4.792 3 0 2 5 + 1521 102 1 Fe 6 3 2 1 1 F dxz 4.792 3 0 2 6 + 1522 102 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 0 2 7 + 1523 102 1 Fe 8 3 2 -2 2 F dxy 2.235 3 0 2 8 + 1524 102 1 Fe 9 3 2 -1 2 F dyz 2.235 3 0 2 9 + 1525 102 1 Fe 10 3 2 0 2 F dz2 2.235 3 0 2 10 + 1526 102 1 Fe 11 3 2 1 2 F dxz 2.235 3 0 2 11 + 1527 102 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 0 2 12 + 1528 102 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 0 2 13 + 1529 102 1 Fe 14 4 1 0 1 T Ppz 6.001 3 0 2 14 + 1530 102 1 Fe 15 4 1 1 1 T Ppx 6.001 3 0 2 15 + 1531 103 1 Fe 1 4 0 0 1 F s 6.001 -3 0 2 1 + 1532 103 1 Fe 2 4 0 0 2 F s 5.853 -3 0 2 2 + 1533 103 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 0 2 3 + 1534 103 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 0 2 4 + 1535 103 1 Fe 5 3 2 0 1 F dz2 4.792 -3 0 2 5 + 1536 103 1 Fe 6 3 2 1 1 F dxz 4.792 -3 0 2 6 + 1537 103 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 0 2 7 + 1538 103 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 0 2 8 + 1539 103 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 0 2 9 + 1540 103 1 Fe 10 3 2 0 2 F dz2 2.235 -3 0 2 10 + 1541 103 1 Fe 11 3 2 1 2 F dxz 2.235 -3 0 2 11 + 1542 103 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 0 2 12 + 1543 103 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 0 2 13 + 1544 103 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 0 2 14 + 1545 103 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 0 2 15 + 1546 104 1 Fe 1 4 0 0 1 F s 6.001 -2 0 2 1 + 1547 104 1 Fe 2 4 0 0 2 F s 5.853 -2 0 2 2 + 1548 104 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 0 2 3 + 1549 104 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 0 2 4 + 1550 104 1 Fe 5 3 2 0 1 F dz2 4.792 -2 0 2 5 + 1551 104 1 Fe 6 3 2 1 1 F dxz 4.792 -2 0 2 6 + 1552 104 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 0 2 7 + 1553 104 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 0 2 8 + 1554 104 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 0 2 9 + 1555 104 1 Fe 10 3 2 0 2 F dz2 2.235 -2 0 2 10 + 1556 104 1 Fe 11 3 2 1 2 F dxz 2.235 -2 0 2 11 + 1557 104 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 0 2 12 + 1558 104 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 0 2 13 + 1559 104 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 0 2 14 + 1560 104 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 0 2 15 + 1561 105 1 Fe 1 4 0 0 1 F s 6.001 -1 0 2 1 + 1562 105 1 Fe 2 4 0 0 2 F s 5.853 -1 0 2 2 + 1563 105 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 0 2 3 + 1564 105 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 0 2 4 + 1565 105 1 Fe 5 3 2 0 1 F dz2 4.792 -1 0 2 5 + 1566 105 1 Fe 6 3 2 1 1 F dxz 4.792 -1 0 2 6 + 1567 105 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 0 2 7 + 1568 105 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 0 2 8 + 1569 105 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 0 2 9 + 1570 105 1 Fe 10 3 2 0 2 F dz2 2.235 -1 0 2 10 + 1571 105 1 Fe 11 3 2 1 2 F dxz 2.235 -1 0 2 11 + 1572 105 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 0 2 12 + 1573 105 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 0 2 13 + 1574 105 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 0 2 14 + 1575 105 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 0 2 15 + 1576 106 1 Fe 1 4 0 0 1 F s 6.001 0 1 2 1 + 1577 106 1 Fe 2 4 0 0 2 F s 5.853 0 1 2 2 + 1578 106 1 Fe 3 3 2 -2 1 F dxy 4.792 0 1 2 3 + 1579 106 1 Fe 4 3 2 -1 1 F dyz 4.792 0 1 2 4 + 1580 106 1 Fe 5 3 2 0 1 F dz2 4.792 0 1 2 5 + 1581 106 1 Fe 6 3 2 1 1 F dxz 4.792 0 1 2 6 + 1582 106 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 1 2 7 + 1583 106 1 Fe 8 3 2 -2 2 F dxy 2.235 0 1 2 8 + 1584 106 1 Fe 9 3 2 -1 2 F dyz 2.235 0 1 2 9 + 1585 106 1 Fe 10 3 2 0 2 F dz2 2.235 0 1 2 10 + 1586 106 1 Fe 11 3 2 1 2 F dxz 2.235 0 1 2 11 + 1587 106 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 1 2 12 + 1588 106 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 1 2 13 + 1589 106 1 Fe 14 4 1 0 1 T Ppz 6.001 0 1 2 14 + 1590 106 1 Fe 15 4 1 1 1 T Ppx 6.001 0 1 2 15 + 1591 107 1 Fe 1 4 0 0 1 F s 6.001 1 1 2 1 + 1592 107 1 Fe 2 4 0 0 2 F s 5.853 1 1 2 2 + 1593 107 1 Fe 3 3 2 -2 1 F dxy 4.792 1 1 2 3 + 1594 107 1 Fe 4 3 2 -1 1 F dyz 4.792 1 1 2 4 + 1595 107 1 Fe 5 3 2 0 1 F dz2 4.792 1 1 2 5 + 1596 107 1 Fe 6 3 2 1 1 F dxz 4.792 1 1 2 6 + 1597 107 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 1 2 7 + 1598 107 1 Fe 8 3 2 -2 2 F dxy 2.235 1 1 2 8 + 1599 107 1 Fe 9 3 2 -1 2 F dyz 2.235 1 1 2 9 + 1600 107 1 Fe 10 3 2 0 2 F dz2 2.235 1 1 2 10 + 1601 107 1 Fe 11 3 2 1 2 F dxz 2.235 1 1 2 11 + 1602 107 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 1 2 12 + 1603 107 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 1 2 13 + 1604 107 1 Fe 14 4 1 0 1 T Ppz 6.001 1 1 2 14 + 1605 107 1 Fe 15 4 1 1 1 T Ppx 6.001 1 1 2 15 + 1606 108 1 Fe 1 4 0 0 1 F s 6.001 2 1 2 1 + 1607 108 1 Fe 2 4 0 0 2 F s 5.853 2 1 2 2 + 1608 108 1 Fe 3 3 2 -2 1 F dxy 4.792 2 1 2 3 + 1609 108 1 Fe 4 3 2 -1 1 F dyz 4.792 2 1 2 4 + 1610 108 1 Fe 5 3 2 0 1 F dz2 4.792 2 1 2 5 + 1611 108 1 Fe 6 3 2 1 1 F dxz 4.792 2 1 2 6 + 1612 108 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 1 2 7 + 1613 108 1 Fe 8 3 2 -2 2 F dxy 2.235 2 1 2 8 + 1614 108 1 Fe 9 3 2 -1 2 F dyz 2.235 2 1 2 9 + 1615 108 1 Fe 10 3 2 0 2 F dz2 2.235 2 1 2 10 + 1616 108 1 Fe 11 3 2 1 2 F dxz 2.235 2 1 2 11 + 1617 108 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 1 2 12 + 1618 108 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 1 2 13 + 1619 108 1 Fe 14 4 1 0 1 T Ppz 6.001 2 1 2 14 + 1620 108 1 Fe 15 4 1 1 1 T Ppx 6.001 2 1 2 15 + 1621 109 1 Fe 1 4 0 0 1 F s 6.001 3 1 2 1 + 1622 109 1 Fe 2 4 0 0 2 F s 5.853 3 1 2 2 + 1623 109 1 Fe 3 3 2 -2 1 F dxy 4.792 3 1 2 3 + 1624 109 1 Fe 4 3 2 -1 1 F dyz 4.792 3 1 2 4 + 1625 109 1 Fe 5 3 2 0 1 F dz2 4.792 3 1 2 5 + 1626 109 1 Fe 6 3 2 1 1 F dxz 4.792 3 1 2 6 + 1627 109 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 1 2 7 + 1628 109 1 Fe 8 3 2 -2 2 F dxy 2.235 3 1 2 8 + 1629 109 1 Fe 9 3 2 -1 2 F dyz 2.235 3 1 2 9 + 1630 109 1 Fe 10 3 2 0 2 F dz2 2.235 3 1 2 10 + 1631 109 1 Fe 11 3 2 1 2 F dxz 2.235 3 1 2 11 + 1632 109 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 1 2 12 + 1633 109 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 1 2 13 + 1634 109 1 Fe 14 4 1 0 1 T Ppz 6.001 3 1 2 14 + 1635 109 1 Fe 15 4 1 1 1 T Ppx 6.001 3 1 2 15 + 1636 110 1 Fe 1 4 0 0 1 F s 6.001 -3 1 2 1 + 1637 110 1 Fe 2 4 0 0 2 F s 5.853 -3 1 2 2 + 1638 110 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 1 2 3 + 1639 110 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 1 2 4 + 1640 110 1 Fe 5 3 2 0 1 F dz2 4.792 -3 1 2 5 + 1641 110 1 Fe 6 3 2 1 1 F dxz 4.792 -3 1 2 6 + 1642 110 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 1 2 7 + 1643 110 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 1 2 8 + 1644 110 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 1 2 9 + 1645 110 1 Fe 10 3 2 0 2 F dz2 2.235 -3 1 2 10 + 1646 110 1 Fe 11 3 2 1 2 F dxz 2.235 -3 1 2 11 + 1647 110 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 1 2 12 + 1648 110 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 1 2 13 + 1649 110 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 1 2 14 + 1650 110 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 1 2 15 + 1651 111 1 Fe 1 4 0 0 1 F s 6.001 -2 1 2 1 + 1652 111 1 Fe 2 4 0 0 2 F s 5.853 -2 1 2 2 + 1653 111 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 1 2 3 + 1654 111 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 1 2 4 + 1655 111 1 Fe 5 3 2 0 1 F dz2 4.792 -2 1 2 5 + 1656 111 1 Fe 6 3 2 1 1 F dxz 4.792 -2 1 2 6 + 1657 111 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 1 2 7 + 1658 111 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 1 2 8 + 1659 111 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 1 2 9 + 1660 111 1 Fe 10 3 2 0 2 F dz2 2.235 -2 1 2 10 + 1661 111 1 Fe 11 3 2 1 2 F dxz 2.235 -2 1 2 11 + 1662 111 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 1 2 12 + 1663 111 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 1 2 13 + 1664 111 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 1 2 14 + 1665 111 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 1 2 15 + 1666 112 1 Fe 1 4 0 0 1 F s 6.001 -1 1 2 1 + 1667 112 1 Fe 2 4 0 0 2 F s 5.853 -1 1 2 2 + 1668 112 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 1 2 3 + 1669 112 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 1 2 4 + 1670 112 1 Fe 5 3 2 0 1 F dz2 4.792 -1 1 2 5 + 1671 112 1 Fe 6 3 2 1 1 F dxz 4.792 -1 1 2 6 + 1672 112 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 1 2 7 + 1673 112 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 1 2 8 + 1674 112 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 1 2 9 + 1675 112 1 Fe 10 3 2 0 2 F dz2 2.235 -1 1 2 10 + 1676 112 1 Fe 11 3 2 1 2 F dxz 2.235 -1 1 2 11 + 1677 112 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 1 2 12 + 1678 112 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 1 2 13 + 1679 112 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 1 2 14 + 1680 112 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 1 2 15 + 1681 113 1 Fe 1 4 0 0 1 F s 6.001 0 2 2 1 + 1682 113 1 Fe 2 4 0 0 2 F s 5.853 0 2 2 2 + 1683 113 1 Fe 3 3 2 -2 1 F dxy 4.792 0 2 2 3 + 1684 113 1 Fe 4 3 2 -1 1 F dyz 4.792 0 2 2 4 + 1685 113 1 Fe 5 3 2 0 1 F dz2 4.792 0 2 2 5 + 1686 113 1 Fe 6 3 2 1 1 F dxz 4.792 0 2 2 6 + 1687 113 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 2 2 7 + 1688 113 1 Fe 8 3 2 -2 2 F dxy 2.235 0 2 2 8 + 1689 113 1 Fe 9 3 2 -1 2 F dyz 2.235 0 2 2 9 + 1690 113 1 Fe 10 3 2 0 2 F dz2 2.235 0 2 2 10 + 1691 113 1 Fe 11 3 2 1 2 F dxz 2.235 0 2 2 11 + 1692 113 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 2 2 12 + 1693 113 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 2 2 13 + 1694 113 1 Fe 14 4 1 0 1 T Ppz 6.001 0 2 2 14 + 1695 113 1 Fe 15 4 1 1 1 T Ppx 6.001 0 2 2 15 + 1696 114 1 Fe 1 4 0 0 1 F s 6.001 1 2 2 1 + 1697 114 1 Fe 2 4 0 0 2 F s 5.853 1 2 2 2 + 1698 114 1 Fe 3 3 2 -2 1 F dxy 4.792 1 2 2 3 + 1699 114 1 Fe 4 3 2 -1 1 F dyz 4.792 1 2 2 4 + 1700 114 1 Fe 5 3 2 0 1 F dz2 4.792 1 2 2 5 + 1701 114 1 Fe 6 3 2 1 1 F dxz 4.792 1 2 2 6 + 1702 114 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 2 2 7 + 1703 114 1 Fe 8 3 2 -2 2 F dxy 2.235 1 2 2 8 + 1704 114 1 Fe 9 3 2 -1 2 F dyz 2.235 1 2 2 9 + 1705 114 1 Fe 10 3 2 0 2 F dz2 2.235 1 2 2 10 + 1706 114 1 Fe 11 3 2 1 2 F dxz 2.235 1 2 2 11 + 1707 114 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 2 2 12 + 1708 114 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 2 2 13 + 1709 114 1 Fe 14 4 1 0 1 T Ppz 6.001 1 2 2 14 + 1710 114 1 Fe 15 4 1 1 1 T Ppx 6.001 1 2 2 15 + 1711 115 1 Fe 1 4 0 0 1 F s 6.001 2 2 2 1 + 1712 115 1 Fe 2 4 0 0 2 F s 5.853 2 2 2 2 + 1713 115 1 Fe 3 3 2 -2 1 F dxy 4.792 2 2 2 3 + 1714 115 1 Fe 4 3 2 -1 1 F dyz 4.792 2 2 2 4 + 1715 115 1 Fe 5 3 2 0 1 F dz2 4.792 2 2 2 5 + 1716 115 1 Fe 6 3 2 1 1 F dxz 4.792 2 2 2 6 + 1717 115 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 2 2 7 + 1718 115 1 Fe 8 3 2 -2 2 F dxy 2.235 2 2 2 8 + 1719 115 1 Fe 9 3 2 -1 2 F dyz 2.235 2 2 2 9 + 1720 115 1 Fe 10 3 2 0 2 F dz2 2.235 2 2 2 10 + 1721 115 1 Fe 11 3 2 1 2 F dxz 2.235 2 2 2 11 + 1722 115 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 2 2 12 + 1723 115 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 2 2 13 + 1724 115 1 Fe 14 4 1 0 1 T Ppz 6.001 2 2 2 14 + 1725 115 1 Fe 15 4 1 1 1 T Ppx 6.001 2 2 2 15 + 1726 116 1 Fe 1 4 0 0 1 F s 6.001 3 2 2 1 + 1727 116 1 Fe 2 4 0 0 2 F s 5.853 3 2 2 2 + 1728 116 1 Fe 3 3 2 -2 1 F dxy 4.792 3 2 2 3 + 1729 116 1 Fe 4 3 2 -1 1 F dyz 4.792 3 2 2 4 + 1730 116 1 Fe 5 3 2 0 1 F dz2 4.792 3 2 2 5 + 1731 116 1 Fe 6 3 2 1 1 F dxz 4.792 3 2 2 6 + 1732 116 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 2 2 7 + 1733 116 1 Fe 8 3 2 -2 2 F dxy 2.235 3 2 2 8 + 1734 116 1 Fe 9 3 2 -1 2 F dyz 2.235 3 2 2 9 + 1735 116 1 Fe 10 3 2 0 2 F dz2 2.235 3 2 2 10 + 1736 116 1 Fe 11 3 2 1 2 F dxz 2.235 3 2 2 11 + 1737 116 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 2 2 12 + 1738 116 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 2 2 13 + 1739 116 1 Fe 14 4 1 0 1 T Ppz 6.001 3 2 2 14 + 1740 116 1 Fe 15 4 1 1 1 T Ppx 6.001 3 2 2 15 + 1741 117 1 Fe 1 4 0 0 1 F s 6.001 -3 2 2 1 + 1742 117 1 Fe 2 4 0 0 2 F s 5.853 -3 2 2 2 + 1743 117 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 2 2 3 + 1744 117 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 2 2 4 + 1745 117 1 Fe 5 3 2 0 1 F dz2 4.792 -3 2 2 5 + 1746 117 1 Fe 6 3 2 1 1 F dxz 4.792 -3 2 2 6 + 1747 117 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 2 2 7 + 1748 117 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 2 2 8 + 1749 117 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 2 2 9 + 1750 117 1 Fe 10 3 2 0 2 F dz2 2.235 -3 2 2 10 + 1751 117 1 Fe 11 3 2 1 2 F dxz 2.235 -3 2 2 11 + 1752 117 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 2 2 12 + 1753 117 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 2 2 13 + 1754 117 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 2 2 14 + 1755 117 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 2 2 15 + 1756 118 1 Fe 1 4 0 0 1 F s 6.001 -2 2 2 1 + 1757 118 1 Fe 2 4 0 0 2 F s 5.853 -2 2 2 2 + 1758 118 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 2 2 3 + 1759 118 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 2 2 4 + 1760 118 1 Fe 5 3 2 0 1 F dz2 4.792 -2 2 2 5 + 1761 118 1 Fe 6 3 2 1 1 F dxz 4.792 -2 2 2 6 + 1762 118 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 2 2 7 + 1763 118 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 2 2 8 + 1764 118 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 2 2 9 + 1765 118 1 Fe 10 3 2 0 2 F dz2 2.235 -2 2 2 10 + 1766 118 1 Fe 11 3 2 1 2 F dxz 2.235 -2 2 2 11 + 1767 118 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 2 2 12 + 1768 118 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 2 2 13 + 1769 118 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 2 2 14 + 1770 118 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 2 2 15 + 1771 119 1 Fe 1 4 0 0 1 F s 6.001 -1 2 2 1 + 1772 119 1 Fe 2 4 0 0 2 F s 5.853 -1 2 2 2 + 1773 119 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 2 2 3 + 1774 119 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 2 2 4 + 1775 119 1 Fe 5 3 2 0 1 F dz2 4.792 -1 2 2 5 + 1776 119 1 Fe 6 3 2 1 1 F dxz 4.792 -1 2 2 6 + 1777 119 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 2 2 7 + 1778 119 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 2 2 8 + 1779 119 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 2 2 9 + 1780 119 1 Fe 10 3 2 0 2 F dz2 2.235 -1 2 2 10 + 1781 119 1 Fe 11 3 2 1 2 F dxz 2.235 -1 2 2 11 + 1782 119 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 2 2 12 + 1783 119 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 2 2 13 + 1784 119 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 2 2 14 + 1785 119 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 2 2 15 + 1786 120 1 Fe 1 4 0 0 1 F s 6.001 0 3 2 1 + 1787 120 1 Fe 2 4 0 0 2 F s 5.853 0 3 2 2 + 1788 120 1 Fe 3 3 2 -2 1 F dxy 4.792 0 3 2 3 + 1789 120 1 Fe 4 3 2 -1 1 F dyz 4.792 0 3 2 4 + 1790 120 1 Fe 5 3 2 0 1 F dz2 4.792 0 3 2 5 + 1791 120 1 Fe 6 3 2 1 1 F dxz 4.792 0 3 2 6 + 1792 120 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 3 2 7 + 1793 120 1 Fe 8 3 2 -2 2 F dxy 2.235 0 3 2 8 + 1794 120 1 Fe 9 3 2 -1 2 F dyz 2.235 0 3 2 9 + 1795 120 1 Fe 10 3 2 0 2 F dz2 2.235 0 3 2 10 + 1796 120 1 Fe 11 3 2 1 2 F dxz 2.235 0 3 2 11 + 1797 120 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 3 2 12 + 1798 120 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 3 2 13 + 1799 120 1 Fe 14 4 1 0 1 T Ppz 6.001 0 3 2 14 + 1800 120 1 Fe 15 4 1 1 1 T Ppx 6.001 0 3 2 15 + 1801 121 1 Fe 1 4 0 0 1 F s 6.001 1 3 2 1 + 1802 121 1 Fe 2 4 0 0 2 F s 5.853 1 3 2 2 + 1803 121 1 Fe 3 3 2 -2 1 F dxy 4.792 1 3 2 3 + 1804 121 1 Fe 4 3 2 -1 1 F dyz 4.792 1 3 2 4 + 1805 121 1 Fe 5 3 2 0 1 F dz2 4.792 1 3 2 5 + 1806 121 1 Fe 6 3 2 1 1 F dxz 4.792 1 3 2 6 + 1807 121 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 3 2 7 + 1808 121 1 Fe 8 3 2 -2 2 F dxy 2.235 1 3 2 8 + 1809 121 1 Fe 9 3 2 -1 2 F dyz 2.235 1 3 2 9 + 1810 121 1 Fe 10 3 2 0 2 F dz2 2.235 1 3 2 10 + 1811 121 1 Fe 11 3 2 1 2 F dxz 2.235 1 3 2 11 + 1812 121 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 3 2 12 + 1813 121 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 3 2 13 + 1814 121 1 Fe 14 4 1 0 1 T Ppz 6.001 1 3 2 14 + 1815 121 1 Fe 15 4 1 1 1 T Ppx 6.001 1 3 2 15 + 1816 122 1 Fe 1 4 0 0 1 F s 6.001 2 3 2 1 + 1817 122 1 Fe 2 4 0 0 2 F s 5.853 2 3 2 2 + 1818 122 1 Fe 3 3 2 -2 1 F dxy 4.792 2 3 2 3 + 1819 122 1 Fe 4 3 2 -1 1 F dyz 4.792 2 3 2 4 + 1820 122 1 Fe 5 3 2 0 1 F dz2 4.792 2 3 2 5 + 1821 122 1 Fe 6 3 2 1 1 F dxz 4.792 2 3 2 6 + 1822 122 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 3 2 7 + 1823 122 1 Fe 8 3 2 -2 2 F dxy 2.235 2 3 2 8 + 1824 122 1 Fe 9 3 2 -1 2 F dyz 2.235 2 3 2 9 + 1825 122 1 Fe 10 3 2 0 2 F dz2 2.235 2 3 2 10 + 1826 122 1 Fe 11 3 2 1 2 F dxz 2.235 2 3 2 11 + 1827 122 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 3 2 12 + 1828 122 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 3 2 13 + 1829 122 1 Fe 14 4 1 0 1 T Ppz 6.001 2 3 2 14 + 1830 122 1 Fe 15 4 1 1 1 T Ppx 6.001 2 3 2 15 + 1831 123 1 Fe 1 4 0 0 1 F s 6.001 3 3 2 1 + 1832 123 1 Fe 2 4 0 0 2 F s 5.853 3 3 2 2 + 1833 123 1 Fe 3 3 2 -2 1 F dxy 4.792 3 3 2 3 + 1834 123 1 Fe 4 3 2 -1 1 F dyz 4.792 3 3 2 4 + 1835 123 1 Fe 5 3 2 0 1 F dz2 4.792 3 3 2 5 + 1836 123 1 Fe 6 3 2 1 1 F dxz 4.792 3 3 2 6 + 1837 123 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 3 2 7 + 1838 123 1 Fe 8 3 2 -2 2 F dxy 2.235 3 3 2 8 + 1839 123 1 Fe 9 3 2 -1 2 F dyz 2.235 3 3 2 9 + 1840 123 1 Fe 10 3 2 0 2 F dz2 2.235 3 3 2 10 + 1841 123 1 Fe 11 3 2 1 2 F dxz 2.235 3 3 2 11 + 1842 123 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 3 2 12 + 1843 123 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 3 2 13 + 1844 123 1 Fe 14 4 1 0 1 T Ppz 6.001 3 3 2 14 + 1845 123 1 Fe 15 4 1 1 1 T Ppx 6.001 3 3 2 15 + 1846 124 1 Fe 1 4 0 0 1 F s 6.001 -3 3 2 1 + 1847 124 1 Fe 2 4 0 0 2 F s 5.853 -3 3 2 2 + 1848 124 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 3 2 3 + 1849 124 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 3 2 4 + 1850 124 1 Fe 5 3 2 0 1 F dz2 4.792 -3 3 2 5 + 1851 124 1 Fe 6 3 2 1 1 F dxz 4.792 -3 3 2 6 + 1852 124 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 3 2 7 + 1853 124 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 3 2 8 + 1854 124 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 3 2 9 + 1855 124 1 Fe 10 3 2 0 2 F dz2 2.235 -3 3 2 10 + 1856 124 1 Fe 11 3 2 1 2 F dxz 2.235 -3 3 2 11 + 1857 124 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 3 2 12 + 1858 124 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 3 2 13 + 1859 124 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 3 2 14 + 1860 124 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 3 2 15 + 1861 125 1 Fe 1 4 0 0 1 F s 6.001 -2 3 2 1 + 1862 125 1 Fe 2 4 0 0 2 F s 5.853 -2 3 2 2 + 1863 125 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 3 2 3 + 1864 125 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 3 2 4 + 1865 125 1 Fe 5 3 2 0 1 F dz2 4.792 -2 3 2 5 + 1866 125 1 Fe 6 3 2 1 1 F dxz 4.792 -2 3 2 6 + 1867 125 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 3 2 7 + 1868 125 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 3 2 8 + 1869 125 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 3 2 9 + 1870 125 1 Fe 10 3 2 0 2 F dz2 2.235 -2 3 2 10 + 1871 125 1 Fe 11 3 2 1 2 F dxz 2.235 -2 3 2 11 + 1872 125 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 3 2 12 + 1873 125 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 3 2 13 + 1874 125 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 3 2 14 + 1875 125 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 3 2 15 + 1876 126 1 Fe 1 4 0 0 1 F s 6.001 -1 3 2 1 + 1877 126 1 Fe 2 4 0 0 2 F s 5.853 -1 3 2 2 + 1878 126 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 3 2 3 + 1879 126 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 3 2 4 + 1880 126 1 Fe 5 3 2 0 1 F dz2 4.792 -1 3 2 5 + 1881 126 1 Fe 6 3 2 1 1 F dxz 4.792 -1 3 2 6 + 1882 126 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 3 2 7 + 1883 126 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 3 2 8 + 1884 126 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 3 2 9 + 1885 126 1 Fe 10 3 2 0 2 F dz2 2.235 -1 3 2 10 + 1886 126 1 Fe 11 3 2 1 2 F dxz 2.235 -1 3 2 11 + 1887 126 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 3 2 12 + 1888 126 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 3 2 13 + 1889 126 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 3 2 14 + 1890 126 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 3 2 15 + 1891 127 1 Fe 1 4 0 0 1 F s 6.001 0 -3 2 1 + 1892 127 1 Fe 2 4 0 0 2 F s 5.853 0 -3 2 2 + 1893 127 1 Fe 3 3 2 -2 1 F dxy 4.792 0 -3 2 3 + 1894 127 1 Fe 4 3 2 -1 1 F dyz 4.792 0 -3 2 4 + 1895 127 1 Fe 5 3 2 0 1 F dz2 4.792 0 -3 2 5 + 1896 127 1 Fe 6 3 2 1 1 F dxz 4.792 0 -3 2 6 + 1897 127 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 -3 2 7 + 1898 127 1 Fe 8 3 2 -2 2 F dxy 2.235 0 -3 2 8 + 1899 127 1 Fe 9 3 2 -1 2 F dyz 2.235 0 -3 2 9 + 1900 127 1 Fe 10 3 2 0 2 F dz2 2.235 0 -3 2 10 + 1901 127 1 Fe 11 3 2 1 2 F dxz 2.235 0 -3 2 11 + 1902 127 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 -3 2 12 + 1903 127 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 -3 2 13 + 1904 127 1 Fe 14 4 1 0 1 T Ppz 6.001 0 -3 2 14 + 1905 127 1 Fe 15 4 1 1 1 T Ppx 6.001 0 -3 2 15 + 1906 128 1 Fe 1 4 0 0 1 F s 6.001 1 -3 2 1 + 1907 128 1 Fe 2 4 0 0 2 F s 5.853 1 -3 2 2 + 1908 128 1 Fe 3 3 2 -2 1 F dxy 4.792 1 -3 2 3 + 1909 128 1 Fe 4 3 2 -1 1 F dyz 4.792 1 -3 2 4 + 1910 128 1 Fe 5 3 2 0 1 F dz2 4.792 1 -3 2 5 + 1911 128 1 Fe 6 3 2 1 1 F dxz 4.792 1 -3 2 6 + 1912 128 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 -3 2 7 + 1913 128 1 Fe 8 3 2 -2 2 F dxy 2.235 1 -3 2 8 + 1914 128 1 Fe 9 3 2 -1 2 F dyz 2.235 1 -3 2 9 + 1915 128 1 Fe 10 3 2 0 2 F dz2 2.235 1 -3 2 10 + 1916 128 1 Fe 11 3 2 1 2 F dxz 2.235 1 -3 2 11 + 1917 128 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 -3 2 12 + 1918 128 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 -3 2 13 + 1919 128 1 Fe 14 4 1 0 1 T Ppz 6.001 1 -3 2 14 + 1920 128 1 Fe 15 4 1 1 1 T Ppx 6.001 1 -3 2 15 + 1921 129 1 Fe 1 4 0 0 1 F s 6.001 2 -3 2 1 + 1922 129 1 Fe 2 4 0 0 2 F s 5.853 2 -3 2 2 + 1923 129 1 Fe 3 3 2 -2 1 F dxy 4.792 2 -3 2 3 + 1924 129 1 Fe 4 3 2 -1 1 F dyz 4.792 2 -3 2 4 + 1925 129 1 Fe 5 3 2 0 1 F dz2 4.792 2 -3 2 5 + 1926 129 1 Fe 6 3 2 1 1 F dxz 4.792 2 -3 2 6 + 1927 129 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 -3 2 7 + 1928 129 1 Fe 8 3 2 -2 2 F dxy 2.235 2 -3 2 8 + 1929 129 1 Fe 9 3 2 -1 2 F dyz 2.235 2 -3 2 9 + 1930 129 1 Fe 10 3 2 0 2 F dz2 2.235 2 -3 2 10 + 1931 129 1 Fe 11 3 2 1 2 F dxz 2.235 2 -3 2 11 + 1932 129 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 -3 2 12 + 1933 129 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 -3 2 13 + 1934 129 1 Fe 14 4 1 0 1 T Ppz 6.001 2 -3 2 14 + 1935 129 1 Fe 15 4 1 1 1 T Ppx 6.001 2 -3 2 15 + 1936 130 1 Fe 1 4 0 0 1 F s 6.001 3 -3 2 1 + 1937 130 1 Fe 2 4 0 0 2 F s 5.853 3 -3 2 2 + 1938 130 1 Fe 3 3 2 -2 1 F dxy 4.792 3 -3 2 3 + 1939 130 1 Fe 4 3 2 -1 1 F dyz 4.792 3 -3 2 4 + 1940 130 1 Fe 5 3 2 0 1 F dz2 4.792 3 -3 2 5 + 1941 130 1 Fe 6 3 2 1 1 F dxz 4.792 3 -3 2 6 + 1942 130 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 -3 2 7 + 1943 130 1 Fe 8 3 2 -2 2 F dxy 2.235 3 -3 2 8 + 1944 130 1 Fe 9 3 2 -1 2 F dyz 2.235 3 -3 2 9 + 1945 130 1 Fe 10 3 2 0 2 F dz2 2.235 3 -3 2 10 + 1946 130 1 Fe 11 3 2 1 2 F dxz 2.235 3 -3 2 11 + 1947 130 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 -3 2 12 + 1948 130 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 -3 2 13 + 1949 130 1 Fe 14 4 1 0 1 T Ppz 6.001 3 -3 2 14 + 1950 130 1 Fe 15 4 1 1 1 T Ppx 6.001 3 -3 2 15 + 1951 131 1 Fe 1 4 0 0 1 F s 6.001 -3 -3 2 1 + 1952 131 1 Fe 2 4 0 0 2 F s 5.853 -3 -3 2 2 + 1953 131 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 -3 2 3 + 1954 131 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 -3 2 4 + 1955 131 1 Fe 5 3 2 0 1 F dz2 4.792 -3 -3 2 5 + 1956 131 1 Fe 6 3 2 1 1 F dxz 4.792 -3 -3 2 6 + 1957 131 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 -3 2 7 + 1958 131 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 -3 2 8 + 1959 131 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 -3 2 9 + 1960 131 1 Fe 10 3 2 0 2 F dz2 2.235 -3 -3 2 10 + 1961 131 1 Fe 11 3 2 1 2 F dxz 2.235 -3 -3 2 11 + 1962 131 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 -3 2 12 + 1963 131 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 -3 2 13 + 1964 131 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 -3 2 14 + 1965 131 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 -3 2 15 + 1966 132 1 Fe 1 4 0 0 1 F s 6.001 -2 -3 2 1 + 1967 132 1 Fe 2 4 0 0 2 F s 5.853 -2 -3 2 2 + 1968 132 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 -3 2 3 + 1969 132 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 -3 2 4 + 1970 132 1 Fe 5 3 2 0 1 F dz2 4.792 -2 -3 2 5 + 1971 132 1 Fe 6 3 2 1 1 F dxz 4.792 -2 -3 2 6 + 1972 132 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 -3 2 7 + 1973 132 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 -3 2 8 + 1974 132 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 -3 2 9 + 1975 132 1 Fe 10 3 2 0 2 F dz2 2.235 -2 -3 2 10 + 1976 132 1 Fe 11 3 2 1 2 F dxz 2.235 -2 -3 2 11 + 1977 132 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 -3 2 12 + 1978 132 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 -3 2 13 + 1979 132 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 -3 2 14 + 1980 132 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 -3 2 15 + 1981 133 1 Fe 1 4 0 0 1 F s 6.001 -1 -3 2 1 + 1982 133 1 Fe 2 4 0 0 2 F s 5.853 -1 -3 2 2 + 1983 133 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 -3 2 3 + 1984 133 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 -3 2 4 + 1985 133 1 Fe 5 3 2 0 1 F dz2 4.792 -1 -3 2 5 + 1986 133 1 Fe 6 3 2 1 1 F dxz 4.792 -1 -3 2 6 + 1987 133 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 -3 2 7 + 1988 133 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 -3 2 8 + 1989 133 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 -3 2 9 + 1990 133 1 Fe 10 3 2 0 2 F dz2 2.235 -1 -3 2 10 + 1991 133 1 Fe 11 3 2 1 2 F dxz 2.235 -1 -3 2 11 + 1992 133 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 -3 2 12 + 1993 133 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 -3 2 13 + 1994 133 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 -3 2 14 + 1995 133 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 -3 2 15 + 1996 134 1 Fe 1 4 0 0 1 F s 6.001 0 -2 2 1 + 1997 134 1 Fe 2 4 0 0 2 F s 5.853 0 -2 2 2 + 1998 134 1 Fe 3 3 2 -2 1 F dxy 4.792 0 -2 2 3 + 1999 134 1 Fe 4 3 2 -1 1 F dyz 4.792 0 -2 2 4 + 2000 134 1 Fe 5 3 2 0 1 F dz2 4.792 0 -2 2 5 + 2001 134 1 Fe 6 3 2 1 1 F dxz 4.792 0 -2 2 6 + 2002 134 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 -2 2 7 + 2003 134 1 Fe 8 3 2 -2 2 F dxy 2.235 0 -2 2 8 + 2004 134 1 Fe 9 3 2 -1 2 F dyz 2.235 0 -2 2 9 + 2005 134 1 Fe 10 3 2 0 2 F dz2 2.235 0 -2 2 10 + 2006 134 1 Fe 11 3 2 1 2 F dxz 2.235 0 -2 2 11 + 2007 134 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 -2 2 12 + 2008 134 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 -2 2 13 + 2009 134 1 Fe 14 4 1 0 1 T Ppz 6.001 0 -2 2 14 + 2010 134 1 Fe 15 4 1 1 1 T Ppx 6.001 0 -2 2 15 + 2011 135 1 Fe 1 4 0 0 1 F s 6.001 1 -2 2 1 + 2012 135 1 Fe 2 4 0 0 2 F s 5.853 1 -2 2 2 + 2013 135 1 Fe 3 3 2 -2 1 F dxy 4.792 1 -2 2 3 + 2014 135 1 Fe 4 3 2 -1 1 F dyz 4.792 1 -2 2 4 + 2015 135 1 Fe 5 3 2 0 1 F dz2 4.792 1 -2 2 5 + 2016 135 1 Fe 6 3 2 1 1 F dxz 4.792 1 -2 2 6 + 2017 135 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 -2 2 7 + 2018 135 1 Fe 8 3 2 -2 2 F dxy 2.235 1 -2 2 8 + 2019 135 1 Fe 9 3 2 -1 2 F dyz 2.235 1 -2 2 9 + 2020 135 1 Fe 10 3 2 0 2 F dz2 2.235 1 -2 2 10 + 2021 135 1 Fe 11 3 2 1 2 F dxz 2.235 1 -2 2 11 + 2022 135 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 -2 2 12 + 2023 135 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 -2 2 13 + 2024 135 1 Fe 14 4 1 0 1 T Ppz 6.001 1 -2 2 14 + 2025 135 1 Fe 15 4 1 1 1 T Ppx 6.001 1 -2 2 15 + 2026 136 1 Fe 1 4 0 0 1 F s 6.001 2 -2 2 1 + 2027 136 1 Fe 2 4 0 0 2 F s 5.853 2 -2 2 2 + 2028 136 1 Fe 3 3 2 -2 1 F dxy 4.792 2 -2 2 3 + 2029 136 1 Fe 4 3 2 -1 1 F dyz 4.792 2 -2 2 4 + 2030 136 1 Fe 5 3 2 0 1 F dz2 4.792 2 -2 2 5 + 2031 136 1 Fe 6 3 2 1 1 F dxz 4.792 2 -2 2 6 + 2032 136 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 -2 2 7 + 2033 136 1 Fe 8 3 2 -2 2 F dxy 2.235 2 -2 2 8 + 2034 136 1 Fe 9 3 2 -1 2 F dyz 2.235 2 -2 2 9 + 2035 136 1 Fe 10 3 2 0 2 F dz2 2.235 2 -2 2 10 + 2036 136 1 Fe 11 3 2 1 2 F dxz 2.235 2 -2 2 11 + 2037 136 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 -2 2 12 + 2038 136 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 -2 2 13 + 2039 136 1 Fe 14 4 1 0 1 T Ppz 6.001 2 -2 2 14 + 2040 136 1 Fe 15 4 1 1 1 T Ppx 6.001 2 -2 2 15 + 2041 137 1 Fe 1 4 0 0 1 F s 6.001 3 -2 2 1 + 2042 137 1 Fe 2 4 0 0 2 F s 5.853 3 -2 2 2 + 2043 137 1 Fe 3 3 2 -2 1 F dxy 4.792 3 -2 2 3 + 2044 137 1 Fe 4 3 2 -1 1 F dyz 4.792 3 -2 2 4 + 2045 137 1 Fe 5 3 2 0 1 F dz2 4.792 3 -2 2 5 + 2046 137 1 Fe 6 3 2 1 1 F dxz 4.792 3 -2 2 6 + 2047 137 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 -2 2 7 + 2048 137 1 Fe 8 3 2 -2 2 F dxy 2.235 3 -2 2 8 + 2049 137 1 Fe 9 3 2 -1 2 F dyz 2.235 3 -2 2 9 + 2050 137 1 Fe 10 3 2 0 2 F dz2 2.235 3 -2 2 10 + 2051 137 1 Fe 11 3 2 1 2 F dxz 2.235 3 -2 2 11 + 2052 137 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 -2 2 12 + 2053 137 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 -2 2 13 + 2054 137 1 Fe 14 4 1 0 1 T Ppz 6.001 3 -2 2 14 + 2055 137 1 Fe 15 4 1 1 1 T Ppx 6.001 3 -2 2 15 + 2056 138 1 Fe 1 4 0 0 1 F s 6.001 -3 -2 2 1 + 2057 138 1 Fe 2 4 0 0 2 F s 5.853 -3 -2 2 2 + 2058 138 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 -2 2 3 + 2059 138 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 -2 2 4 + 2060 138 1 Fe 5 3 2 0 1 F dz2 4.792 -3 -2 2 5 + 2061 138 1 Fe 6 3 2 1 1 F dxz 4.792 -3 -2 2 6 + 2062 138 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 -2 2 7 + 2063 138 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 -2 2 8 + 2064 138 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 -2 2 9 + 2065 138 1 Fe 10 3 2 0 2 F dz2 2.235 -3 -2 2 10 + 2066 138 1 Fe 11 3 2 1 2 F dxz 2.235 -3 -2 2 11 + 2067 138 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 -2 2 12 + 2068 138 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 -2 2 13 + 2069 138 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 -2 2 14 + 2070 138 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 -2 2 15 + 2071 139 1 Fe 1 4 0 0 1 F s 6.001 -2 -2 2 1 + 2072 139 1 Fe 2 4 0 0 2 F s 5.853 -2 -2 2 2 + 2073 139 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 -2 2 3 + 2074 139 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 -2 2 4 + 2075 139 1 Fe 5 3 2 0 1 F dz2 4.792 -2 -2 2 5 + 2076 139 1 Fe 6 3 2 1 1 F dxz 4.792 -2 -2 2 6 + 2077 139 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 -2 2 7 + 2078 139 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 -2 2 8 + 2079 139 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 -2 2 9 + 2080 139 1 Fe 10 3 2 0 2 F dz2 2.235 -2 -2 2 10 + 2081 139 1 Fe 11 3 2 1 2 F dxz 2.235 -2 -2 2 11 + 2082 139 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 -2 2 12 + 2083 139 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 -2 2 13 + 2084 139 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 -2 2 14 + 2085 139 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 -2 2 15 + 2086 140 1 Fe 1 4 0 0 1 F s 6.001 -1 -2 2 1 + 2087 140 1 Fe 2 4 0 0 2 F s 5.853 -1 -2 2 2 + 2088 140 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 -2 2 3 + 2089 140 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 -2 2 4 + 2090 140 1 Fe 5 3 2 0 1 F dz2 4.792 -1 -2 2 5 + 2091 140 1 Fe 6 3 2 1 1 F dxz 4.792 -1 -2 2 6 + 2092 140 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 -2 2 7 + 2093 140 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 -2 2 8 + 2094 140 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 -2 2 9 + 2095 140 1 Fe 10 3 2 0 2 F dz2 2.235 -1 -2 2 10 + 2096 140 1 Fe 11 3 2 1 2 F dxz 2.235 -1 -2 2 11 + 2097 140 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 -2 2 12 + 2098 140 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 -2 2 13 + 2099 140 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 -2 2 14 + 2100 140 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 -2 2 15 + 2101 141 1 Fe 1 4 0 0 1 F s 6.001 0 -1 2 1 + 2102 141 1 Fe 2 4 0 0 2 F s 5.853 0 -1 2 2 + 2103 141 1 Fe 3 3 2 -2 1 F dxy 4.792 0 -1 2 3 + 2104 141 1 Fe 4 3 2 -1 1 F dyz 4.792 0 -1 2 4 + 2105 141 1 Fe 5 3 2 0 1 F dz2 4.792 0 -1 2 5 + 2106 141 1 Fe 6 3 2 1 1 F dxz 4.792 0 -1 2 6 + 2107 141 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 -1 2 7 + 2108 141 1 Fe 8 3 2 -2 2 F dxy 2.235 0 -1 2 8 + 2109 141 1 Fe 9 3 2 -1 2 F dyz 2.235 0 -1 2 9 + 2110 141 1 Fe 10 3 2 0 2 F dz2 2.235 0 -1 2 10 + 2111 141 1 Fe 11 3 2 1 2 F dxz 2.235 0 -1 2 11 + 2112 141 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 -1 2 12 + 2113 141 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 -1 2 13 + 2114 141 1 Fe 14 4 1 0 1 T Ppz 6.001 0 -1 2 14 + 2115 141 1 Fe 15 4 1 1 1 T Ppx 6.001 0 -1 2 15 + 2116 142 1 Fe 1 4 0 0 1 F s 6.001 1 -1 2 1 + 2117 142 1 Fe 2 4 0 0 2 F s 5.853 1 -1 2 2 + 2118 142 1 Fe 3 3 2 -2 1 F dxy 4.792 1 -1 2 3 + 2119 142 1 Fe 4 3 2 -1 1 F dyz 4.792 1 -1 2 4 + 2120 142 1 Fe 5 3 2 0 1 F dz2 4.792 1 -1 2 5 + 2121 142 1 Fe 6 3 2 1 1 F dxz 4.792 1 -1 2 6 + 2122 142 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 -1 2 7 + 2123 142 1 Fe 8 3 2 -2 2 F dxy 2.235 1 -1 2 8 + 2124 142 1 Fe 9 3 2 -1 2 F dyz 2.235 1 -1 2 9 + 2125 142 1 Fe 10 3 2 0 2 F dz2 2.235 1 -1 2 10 + 2126 142 1 Fe 11 3 2 1 2 F dxz 2.235 1 -1 2 11 + 2127 142 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 -1 2 12 + 2128 142 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 -1 2 13 + 2129 142 1 Fe 14 4 1 0 1 T Ppz 6.001 1 -1 2 14 + 2130 142 1 Fe 15 4 1 1 1 T Ppx 6.001 1 -1 2 15 + 2131 143 1 Fe 1 4 0 0 1 F s 6.001 2 -1 2 1 + 2132 143 1 Fe 2 4 0 0 2 F s 5.853 2 -1 2 2 + 2133 143 1 Fe 3 3 2 -2 1 F dxy 4.792 2 -1 2 3 + 2134 143 1 Fe 4 3 2 -1 1 F dyz 4.792 2 -1 2 4 + 2135 143 1 Fe 5 3 2 0 1 F dz2 4.792 2 -1 2 5 + 2136 143 1 Fe 6 3 2 1 1 F dxz 4.792 2 -1 2 6 + 2137 143 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 -1 2 7 + 2138 143 1 Fe 8 3 2 -2 2 F dxy 2.235 2 -1 2 8 + 2139 143 1 Fe 9 3 2 -1 2 F dyz 2.235 2 -1 2 9 + 2140 143 1 Fe 10 3 2 0 2 F dz2 2.235 2 -1 2 10 + 2141 143 1 Fe 11 3 2 1 2 F dxz 2.235 2 -1 2 11 + 2142 143 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 -1 2 12 + 2143 143 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 -1 2 13 + 2144 143 1 Fe 14 4 1 0 1 T Ppz 6.001 2 -1 2 14 + 2145 143 1 Fe 15 4 1 1 1 T Ppx 6.001 2 -1 2 15 + 2146 144 1 Fe 1 4 0 0 1 F s 6.001 3 -1 2 1 + 2147 144 1 Fe 2 4 0 0 2 F s 5.853 3 -1 2 2 + 2148 144 1 Fe 3 3 2 -2 1 F dxy 4.792 3 -1 2 3 + 2149 144 1 Fe 4 3 2 -1 1 F dyz 4.792 3 -1 2 4 + 2150 144 1 Fe 5 3 2 0 1 F dz2 4.792 3 -1 2 5 + 2151 144 1 Fe 6 3 2 1 1 F dxz 4.792 3 -1 2 6 + 2152 144 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 -1 2 7 + 2153 144 1 Fe 8 3 2 -2 2 F dxy 2.235 3 -1 2 8 + 2154 144 1 Fe 9 3 2 -1 2 F dyz 2.235 3 -1 2 9 + 2155 144 1 Fe 10 3 2 0 2 F dz2 2.235 3 -1 2 10 + 2156 144 1 Fe 11 3 2 1 2 F dxz 2.235 3 -1 2 11 + 2157 144 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 -1 2 12 + 2158 144 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 -1 2 13 + 2159 144 1 Fe 14 4 1 0 1 T Ppz 6.001 3 -1 2 14 + 2160 144 1 Fe 15 4 1 1 1 T Ppx 6.001 3 -1 2 15 + 2161 145 1 Fe 1 4 0 0 1 F s 6.001 -3 -1 2 1 + 2162 145 1 Fe 2 4 0 0 2 F s 5.853 -3 -1 2 2 + 2163 145 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 -1 2 3 + 2164 145 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 -1 2 4 + 2165 145 1 Fe 5 3 2 0 1 F dz2 4.792 -3 -1 2 5 + 2166 145 1 Fe 6 3 2 1 1 F dxz 4.792 -3 -1 2 6 + 2167 145 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 -1 2 7 + 2168 145 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 -1 2 8 + 2169 145 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 -1 2 9 + 2170 145 1 Fe 10 3 2 0 2 F dz2 2.235 -3 -1 2 10 + 2171 145 1 Fe 11 3 2 1 2 F dxz 2.235 -3 -1 2 11 + 2172 145 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 -1 2 12 + 2173 145 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 -1 2 13 + 2174 145 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 -1 2 14 + 2175 145 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 -1 2 15 + 2176 146 1 Fe 1 4 0 0 1 F s 6.001 -2 -1 2 1 + 2177 146 1 Fe 2 4 0 0 2 F s 5.853 -2 -1 2 2 + 2178 146 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 -1 2 3 + 2179 146 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 -1 2 4 + 2180 146 1 Fe 5 3 2 0 1 F dz2 4.792 -2 -1 2 5 + 2181 146 1 Fe 6 3 2 1 1 F dxz 4.792 -2 -1 2 6 + 2182 146 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 -1 2 7 + 2183 146 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 -1 2 8 + 2184 146 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 -1 2 9 + 2185 146 1 Fe 10 3 2 0 2 F dz2 2.235 -2 -1 2 10 + 2186 146 1 Fe 11 3 2 1 2 F dxz 2.235 -2 -1 2 11 + 2187 146 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 -1 2 12 + 2188 146 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 -1 2 13 + 2189 146 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 -1 2 14 + 2190 146 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 -1 2 15 + 2191 147 1 Fe 1 4 0 0 1 F s 6.001 -1 -1 2 1 + 2192 147 1 Fe 2 4 0 0 2 F s 5.853 -1 -1 2 2 + 2193 147 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 -1 2 3 + 2194 147 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 -1 2 4 + 2195 147 1 Fe 5 3 2 0 1 F dz2 4.792 -1 -1 2 5 + 2196 147 1 Fe 6 3 2 1 1 F dxz 4.792 -1 -1 2 6 + 2197 147 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 -1 2 7 + 2198 147 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 -1 2 8 + 2199 147 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 -1 2 9 + 2200 147 1 Fe 10 3 2 0 2 F dz2 2.235 -1 -1 2 10 + 2201 147 1 Fe 11 3 2 1 2 F dxz 2.235 -1 -1 2 11 + 2202 147 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 -1 2 12 + 2203 147 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 -1 2 13 + 2204 147 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 -1 2 14 + 2205 147 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 -1 2 15 + 2206 148 1 Fe 1 4 0 0 1 F s 6.001 0 0 3 1 + 2207 148 1 Fe 2 4 0 0 2 F s 5.853 0 0 3 2 + 2208 148 1 Fe 3 3 2 -2 1 F dxy 4.792 0 0 3 3 + 2209 148 1 Fe 4 3 2 -1 1 F dyz 4.792 0 0 3 4 + 2210 148 1 Fe 5 3 2 0 1 F dz2 4.792 0 0 3 5 + 2211 148 1 Fe 6 3 2 1 1 F dxz 4.792 0 0 3 6 + 2212 148 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 0 3 7 + 2213 148 1 Fe 8 3 2 -2 2 F dxy 2.235 0 0 3 8 + 2214 148 1 Fe 9 3 2 -1 2 F dyz 2.235 0 0 3 9 + 2215 148 1 Fe 10 3 2 0 2 F dz2 2.235 0 0 3 10 + 2216 148 1 Fe 11 3 2 1 2 F dxz 2.235 0 0 3 11 + 2217 148 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 0 3 12 + 2218 148 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 0 3 13 + 2219 148 1 Fe 14 4 1 0 1 T Ppz 6.001 0 0 3 14 + 2220 148 1 Fe 15 4 1 1 1 T Ppx 6.001 0 0 3 15 + 2221 149 1 Fe 1 4 0 0 1 F s 6.001 1 0 3 1 + 2222 149 1 Fe 2 4 0 0 2 F s 5.853 1 0 3 2 + 2223 149 1 Fe 3 3 2 -2 1 F dxy 4.792 1 0 3 3 + 2224 149 1 Fe 4 3 2 -1 1 F dyz 4.792 1 0 3 4 + 2225 149 1 Fe 5 3 2 0 1 F dz2 4.792 1 0 3 5 + 2226 149 1 Fe 6 3 2 1 1 F dxz 4.792 1 0 3 6 + 2227 149 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 0 3 7 + 2228 149 1 Fe 8 3 2 -2 2 F dxy 2.235 1 0 3 8 + 2229 149 1 Fe 9 3 2 -1 2 F dyz 2.235 1 0 3 9 + 2230 149 1 Fe 10 3 2 0 2 F dz2 2.235 1 0 3 10 + 2231 149 1 Fe 11 3 2 1 2 F dxz 2.235 1 0 3 11 + 2232 149 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 0 3 12 + 2233 149 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 0 3 13 + 2234 149 1 Fe 14 4 1 0 1 T Ppz 6.001 1 0 3 14 + 2235 149 1 Fe 15 4 1 1 1 T Ppx 6.001 1 0 3 15 + 2236 150 1 Fe 1 4 0 0 1 F s 6.001 2 0 3 1 + 2237 150 1 Fe 2 4 0 0 2 F s 5.853 2 0 3 2 + 2238 150 1 Fe 3 3 2 -2 1 F dxy 4.792 2 0 3 3 + 2239 150 1 Fe 4 3 2 -1 1 F dyz 4.792 2 0 3 4 + 2240 150 1 Fe 5 3 2 0 1 F dz2 4.792 2 0 3 5 + 2241 150 1 Fe 6 3 2 1 1 F dxz 4.792 2 0 3 6 + 2242 150 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 0 3 7 + 2243 150 1 Fe 8 3 2 -2 2 F dxy 2.235 2 0 3 8 + 2244 150 1 Fe 9 3 2 -1 2 F dyz 2.235 2 0 3 9 + 2245 150 1 Fe 10 3 2 0 2 F dz2 2.235 2 0 3 10 + 2246 150 1 Fe 11 3 2 1 2 F dxz 2.235 2 0 3 11 + 2247 150 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 0 3 12 + 2248 150 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 0 3 13 + 2249 150 1 Fe 14 4 1 0 1 T Ppz 6.001 2 0 3 14 + 2250 150 1 Fe 15 4 1 1 1 T Ppx 6.001 2 0 3 15 + 2251 151 1 Fe 1 4 0 0 1 F s 6.001 3 0 3 1 + 2252 151 1 Fe 2 4 0 0 2 F s 5.853 3 0 3 2 + 2253 151 1 Fe 3 3 2 -2 1 F dxy 4.792 3 0 3 3 + 2254 151 1 Fe 4 3 2 -1 1 F dyz 4.792 3 0 3 4 + 2255 151 1 Fe 5 3 2 0 1 F dz2 4.792 3 0 3 5 + 2256 151 1 Fe 6 3 2 1 1 F dxz 4.792 3 0 3 6 + 2257 151 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 0 3 7 + 2258 151 1 Fe 8 3 2 -2 2 F dxy 2.235 3 0 3 8 + 2259 151 1 Fe 9 3 2 -1 2 F dyz 2.235 3 0 3 9 + 2260 151 1 Fe 10 3 2 0 2 F dz2 2.235 3 0 3 10 + 2261 151 1 Fe 11 3 2 1 2 F dxz 2.235 3 0 3 11 + 2262 151 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 0 3 12 + 2263 151 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 0 3 13 + 2264 151 1 Fe 14 4 1 0 1 T Ppz 6.001 3 0 3 14 + 2265 151 1 Fe 15 4 1 1 1 T Ppx 6.001 3 0 3 15 + 2266 152 1 Fe 1 4 0 0 1 F s 6.001 -3 0 3 1 + 2267 152 1 Fe 2 4 0 0 2 F s 5.853 -3 0 3 2 + 2268 152 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 0 3 3 + 2269 152 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 0 3 4 + 2270 152 1 Fe 5 3 2 0 1 F dz2 4.792 -3 0 3 5 + 2271 152 1 Fe 6 3 2 1 1 F dxz 4.792 -3 0 3 6 + 2272 152 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 0 3 7 + 2273 152 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 0 3 8 + 2274 152 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 0 3 9 + 2275 152 1 Fe 10 3 2 0 2 F dz2 2.235 -3 0 3 10 + 2276 152 1 Fe 11 3 2 1 2 F dxz 2.235 -3 0 3 11 + 2277 152 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 0 3 12 + 2278 152 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 0 3 13 + 2279 152 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 0 3 14 + 2280 152 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 0 3 15 + 2281 153 1 Fe 1 4 0 0 1 F s 6.001 -2 0 3 1 + 2282 153 1 Fe 2 4 0 0 2 F s 5.853 -2 0 3 2 + 2283 153 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 0 3 3 + 2284 153 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 0 3 4 + 2285 153 1 Fe 5 3 2 0 1 F dz2 4.792 -2 0 3 5 + 2286 153 1 Fe 6 3 2 1 1 F dxz 4.792 -2 0 3 6 + 2287 153 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 0 3 7 + 2288 153 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 0 3 8 + 2289 153 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 0 3 9 + 2290 153 1 Fe 10 3 2 0 2 F dz2 2.235 -2 0 3 10 + 2291 153 1 Fe 11 3 2 1 2 F dxz 2.235 -2 0 3 11 + 2292 153 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 0 3 12 + 2293 153 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 0 3 13 + 2294 153 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 0 3 14 + 2295 153 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 0 3 15 + 2296 154 1 Fe 1 4 0 0 1 F s 6.001 -1 0 3 1 + 2297 154 1 Fe 2 4 0 0 2 F s 5.853 -1 0 3 2 + 2298 154 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 0 3 3 + 2299 154 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 0 3 4 + 2300 154 1 Fe 5 3 2 0 1 F dz2 4.792 -1 0 3 5 + 2301 154 1 Fe 6 3 2 1 1 F dxz 4.792 -1 0 3 6 + 2302 154 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 0 3 7 + 2303 154 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 0 3 8 + 2304 154 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 0 3 9 + 2305 154 1 Fe 10 3 2 0 2 F dz2 2.235 -1 0 3 10 + 2306 154 1 Fe 11 3 2 1 2 F dxz 2.235 -1 0 3 11 + 2307 154 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 0 3 12 + 2308 154 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 0 3 13 + 2309 154 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 0 3 14 + 2310 154 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 0 3 15 + 2311 155 1 Fe 1 4 0 0 1 F s 6.001 0 1 3 1 + 2312 155 1 Fe 2 4 0 0 2 F s 5.853 0 1 3 2 + 2313 155 1 Fe 3 3 2 -2 1 F dxy 4.792 0 1 3 3 + 2314 155 1 Fe 4 3 2 -1 1 F dyz 4.792 0 1 3 4 + 2315 155 1 Fe 5 3 2 0 1 F dz2 4.792 0 1 3 5 + 2316 155 1 Fe 6 3 2 1 1 F dxz 4.792 0 1 3 6 + 2317 155 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 1 3 7 + 2318 155 1 Fe 8 3 2 -2 2 F dxy 2.235 0 1 3 8 + 2319 155 1 Fe 9 3 2 -1 2 F dyz 2.235 0 1 3 9 + 2320 155 1 Fe 10 3 2 0 2 F dz2 2.235 0 1 3 10 + 2321 155 1 Fe 11 3 2 1 2 F dxz 2.235 0 1 3 11 + 2322 155 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 1 3 12 + 2323 155 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 1 3 13 + 2324 155 1 Fe 14 4 1 0 1 T Ppz 6.001 0 1 3 14 + 2325 155 1 Fe 15 4 1 1 1 T Ppx 6.001 0 1 3 15 + 2326 156 1 Fe 1 4 0 0 1 F s 6.001 1 1 3 1 + 2327 156 1 Fe 2 4 0 0 2 F s 5.853 1 1 3 2 + 2328 156 1 Fe 3 3 2 -2 1 F dxy 4.792 1 1 3 3 + 2329 156 1 Fe 4 3 2 -1 1 F dyz 4.792 1 1 3 4 + 2330 156 1 Fe 5 3 2 0 1 F dz2 4.792 1 1 3 5 + 2331 156 1 Fe 6 3 2 1 1 F dxz 4.792 1 1 3 6 + 2332 156 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 1 3 7 + 2333 156 1 Fe 8 3 2 -2 2 F dxy 2.235 1 1 3 8 + 2334 156 1 Fe 9 3 2 -1 2 F dyz 2.235 1 1 3 9 + 2335 156 1 Fe 10 3 2 0 2 F dz2 2.235 1 1 3 10 + 2336 156 1 Fe 11 3 2 1 2 F dxz 2.235 1 1 3 11 + 2337 156 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 1 3 12 + 2338 156 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 1 3 13 + 2339 156 1 Fe 14 4 1 0 1 T Ppz 6.001 1 1 3 14 + 2340 156 1 Fe 15 4 1 1 1 T Ppx 6.001 1 1 3 15 + 2341 157 1 Fe 1 4 0 0 1 F s 6.001 2 1 3 1 + 2342 157 1 Fe 2 4 0 0 2 F s 5.853 2 1 3 2 + 2343 157 1 Fe 3 3 2 -2 1 F dxy 4.792 2 1 3 3 + 2344 157 1 Fe 4 3 2 -1 1 F dyz 4.792 2 1 3 4 + 2345 157 1 Fe 5 3 2 0 1 F dz2 4.792 2 1 3 5 + 2346 157 1 Fe 6 3 2 1 1 F dxz 4.792 2 1 3 6 + 2347 157 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 1 3 7 + 2348 157 1 Fe 8 3 2 -2 2 F dxy 2.235 2 1 3 8 + 2349 157 1 Fe 9 3 2 -1 2 F dyz 2.235 2 1 3 9 + 2350 157 1 Fe 10 3 2 0 2 F dz2 2.235 2 1 3 10 + 2351 157 1 Fe 11 3 2 1 2 F dxz 2.235 2 1 3 11 + 2352 157 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 1 3 12 + 2353 157 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 1 3 13 + 2354 157 1 Fe 14 4 1 0 1 T Ppz 6.001 2 1 3 14 + 2355 157 1 Fe 15 4 1 1 1 T Ppx 6.001 2 1 3 15 + 2356 158 1 Fe 1 4 0 0 1 F s 6.001 3 1 3 1 + 2357 158 1 Fe 2 4 0 0 2 F s 5.853 3 1 3 2 + 2358 158 1 Fe 3 3 2 -2 1 F dxy 4.792 3 1 3 3 + 2359 158 1 Fe 4 3 2 -1 1 F dyz 4.792 3 1 3 4 + 2360 158 1 Fe 5 3 2 0 1 F dz2 4.792 3 1 3 5 + 2361 158 1 Fe 6 3 2 1 1 F dxz 4.792 3 1 3 6 + 2362 158 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 1 3 7 + 2363 158 1 Fe 8 3 2 -2 2 F dxy 2.235 3 1 3 8 + 2364 158 1 Fe 9 3 2 -1 2 F dyz 2.235 3 1 3 9 + 2365 158 1 Fe 10 3 2 0 2 F dz2 2.235 3 1 3 10 + 2366 158 1 Fe 11 3 2 1 2 F dxz 2.235 3 1 3 11 + 2367 158 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 1 3 12 + 2368 158 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 1 3 13 + 2369 158 1 Fe 14 4 1 0 1 T Ppz 6.001 3 1 3 14 + 2370 158 1 Fe 15 4 1 1 1 T Ppx 6.001 3 1 3 15 + 2371 159 1 Fe 1 4 0 0 1 F s 6.001 -3 1 3 1 + 2372 159 1 Fe 2 4 0 0 2 F s 5.853 -3 1 3 2 + 2373 159 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 1 3 3 + 2374 159 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 1 3 4 + 2375 159 1 Fe 5 3 2 0 1 F dz2 4.792 -3 1 3 5 + 2376 159 1 Fe 6 3 2 1 1 F dxz 4.792 -3 1 3 6 + 2377 159 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 1 3 7 + 2378 159 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 1 3 8 + 2379 159 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 1 3 9 + 2380 159 1 Fe 10 3 2 0 2 F dz2 2.235 -3 1 3 10 + 2381 159 1 Fe 11 3 2 1 2 F dxz 2.235 -3 1 3 11 + 2382 159 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 1 3 12 + 2383 159 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 1 3 13 + 2384 159 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 1 3 14 + 2385 159 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 1 3 15 + 2386 160 1 Fe 1 4 0 0 1 F s 6.001 -2 1 3 1 + 2387 160 1 Fe 2 4 0 0 2 F s 5.853 -2 1 3 2 + 2388 160 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 1 3 3 + 2389 160 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 1 3 4 + 2390 160 1 Fe 5 3 2 0 1 F dz2 4.792 -2 1 3 5 + 2391 160 1 Fe 6 3 2 1 1 F dxz 4.792 -2 1 3 6 + 2392 160 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 1 3 7 + 2393 160 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 1 3 8 + 2394 160 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 1 3 9 + 2395 160 1 Fe 10 3 2 0 2 F dz2 2.235 -2 1 3 10 + 2396 160 1 Fe 11 3 2 1 2 F dxz 2.235 -2 1 3 11 + 2397 160 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 1 3 12 + 2398 160 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 1 3 13 + 2399 160 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 1 3 14 + 2400 160 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 1 3 15 + 2401 161 1 Fe 1 4 0 0 1 F s 6.001 -1 1 3 1 + 2402 161 1 Fe 2 4 0 0 2 F s 5.853 -1 1 3 2 + 2403 161 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 1 3 3 + 2404 161 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 1 3 4 + 2405 161 1 Fe 5 3 2 0 1 F dz2 4.792 -1 1 3 5 + 2406 161 1 Fe 6 3 2 1 1 F dxz 4.792 -1 1 3 6 + 2407 161 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 1 3 7 + 2408 161 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 1 3 8 + 2409 161 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 1 3 9 + 2410 161 1 Fe 10 3 2 0 2 F dz2 2.235 -1 1 3 10 + 2411 161 1 Fe 11 3 2 1 2 F dxz 2.235 -1 1 3 11 + 2412 161 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 1 3 12 + 2413 161 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 1 3 13 + 2414 161 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 1 3 14 + 2415 161 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 1 3 15 + 2416 162 1 Fe 1 4 0 0 1 F s 6.001 0 2 3 1 + 2417 162 1 Fe 2 4 0 0 2 F s 5.853 0 2 3 2 + 2418 162 1 Fe 3 3 2 -2 1 F dxy 4.792 0 2 3 3 + 2419 162 1 Fe 4 3 2 -1 1 F dyz 4.792 0 2 3 4 + 2420 162 1 Fe 5 3 2 0 1 F dz2 4.792 0 2 3 5 + 2421 162 1 Fe 6 3 2 1 1 F dxz 4.792 0 2 3 6 + 2422 162 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 2 3 7 + 2423 162 1 Fe 8 3 2 -2 2 F dxy 2.235 0 2 3 8 + 2424 162 1 Fe 9 3 2 -1 2 F dyz 2.235 0 2 3 9 + 2425 162 1 Fe 10 3 2 0 2 F dz2 2.235 0 2 3 10 + 2426 162 1 Fe 11 3 2 1 2 F dxz 2.235 0 2 3 11 + 2427 162 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 2 3 12 + 2428 162 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 2 3 13 + 2429 162 1 Fe 14 4 1 0 1 T Ppz 6.001 0 2 3 14 + 2430 162 1 Fe 15 4 1 1 1 T Ppx 6.001 0 2 3 15 + 2431 163 1 Fe 1 4 0 0 1 F s 6.001 1 2 3 1 + 2432 163 1 Fe 2 4 0 0 2 F s 5.853 1 2 3 2 + 2433 163 1 Fe 3 3 2 -2 1 F dxy 4.792 1 2 3 3 + 2434 163 1 Fe 4 3 2 -1 1 F dyz 4.792 1 2 3 4 + 2435 163 1 Fe 5 3 2 0 1 F dz2 4.792 1 2 3 5 + 2436 163 1 Fe 6 3 2 1 1 F dxz 4.792 1 2 3 6 + 2437 163 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 2 3 7 + 2438 163 1 Fe 8 3 2 -2 2 F dxy 2.235 1 2 3 8 + 2439 163 1 Fe 9 3 2 -1 2 F dyz 2.235 1 2 3 9 + 2440 163 1 Fe 10 3 2 0 2 F dz2 2.235 1 2 3 10 + 2441 163 1 Fe 11 3 2 1 2 F dxz 2.235 1 2 3 11 + 2442 163 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 2 3 12 + 2443 163 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 2 3 13 + 2444 163 1 Fe 14 4 1 0 1 T Ppz 6.001 1 2 3 14 + 2445 163 1 Fe 15 4 1 1 1 T Ppx 6.001 1 2 3 15 + 2446 164 1 Fe 1 4 0 0 1 F s 6.001 2 2 3 1 + 2447 164 1 Fe 2 4 0 0 2 F s 5.853 2 2 3 2 + 2448 164 1 Fe 3 3 2 -2 1 F dxy 4.792 2 2 3 3 + 2449 164 1 Fe 4 3 2 -1 1 F dyz 4.792 2 2 3 4 + 2450 164 1 Fe 5 3 2 0 1 F dz2 4.792 2 2 3 5 + 2451 164 1 Fe 6 3 2 1 1 F dxz 4.792 2 2 3 6 + 2452 164 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 2 3 7 + 2453 164 1 Fe 8 3 2 -2 2 F dxy 2.235 2 2 3 8 + 2454 164 1 Fe 9 3 2 -1 2 F dyz 2.235 2 2 3 9 + 2455 164 1 Fe 10 3 2 0 2 F dz2 2.235 2 2 3 10 + 2456 164 1 Fe 11 3 2 1 2 F dxz 2.235 2 2 3 11 + 2457 164 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 2 3 12 + 2458 164 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 2 3 13 + 2459 164 1 Fe 14 4 1 0 1 T Ppz 6.001 2 2 3 14 + 2460 164 1 Fe 15 4 1 1 1 T Ppx 6.001 2 2 3 15 + 2461 165 1 Fe 1 4 0 0 1 F s 6.001 3 2 3 1 + 2462 165 1 Fe 2 4 0 0 2 F s 5.853 3 2 3 2 + 2463 165 1 Fe 3 3 2 -2 1 F dxy 4.792 3 2 3 3 + 2464 165 1 Fe 4 3 2 -1 1 F dyz 4.792 3 2 3 4 + 2465 165 1 Fe 5 3 2 0 1 F dz2 4.792 3 2 3 5 + 2466 165 1 Fe 6 3 2 1 1 F dxz 4.792 3 2 3 6 + 2467 165 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 2 3 7 + 2468 165 1 Fe 8 3 2 -2 2 F dxy 2.235 3 2 3 8 + 2469 165 1 Fe 9 3 2 -1 2 F dyz 2.235 3 2 3 9 + 2470 165 1 Fe 10 3 2 0 2 F dz2 2.235 3 2 3 10 + 2471 165 1 Fe 11 3 2 1 2 F dxz 2.235 3 2 3 11 + 2472 165 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 2 3 12 + 2473 165 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 2 3 13 + 2474 165 1 Fe 14 4 1 0 1 T Ppz 6.001 3 2 3 14 + 2475 165 1 Fe 15 4 1 1 1 T Ppx 6.001 3 2 3 15 + 2476 166 1 Fe 1 4 0 0 1 F s 6.001 -3 2 3 1 + 2477 166 1 Fe 2 4 0 0 2 F s 5.853 -3 2 3 2 + 2478 166 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 2 3 3 + 2479 166 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 2 3 4 + 2480 166 1 Fe 5 3 2 0 1 F dz2 4.792 -3 2 3 5 + 2481 166 1 Fe 6 3 2 1 1 F dxz 4.792 -3 2 3 6 + 2482 166 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 2 3 7 + 2483 166 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 2 3 8 + 2484 166 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 2 3 9 + 2485 166 1 Fe 10 3 2 0 2 F dz2 2.235 -3 2 3 10 + 2486 166 1 Fe 11 3 2 1 2 F dxz 2.235 -3 2 3 11 + 2487 166 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 2 3 12 + 2488 166 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 2 3 13 + 2489 166 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 2 3 14 + 2490 166 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 2 3 15 + 2491 167 1 Fe 1 4 0 0 1 F s 6.001 -2 2 3 1 + 2492 167 1 Fe 2 4 0 0 2 F s 5.853 -2 2 3 2 + 2493 167 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 2 3 3 + 2494 167 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 2 3 4 + 2495 167 1 Fe 5 3 2 0 1 F dz2 4.792 -2 2 3 5 + 2496 167 1 Fe 6 3 2 1 1 F dxz 4.792 -2 2 3 6 + 2497 167 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 2 3 7 + 2498 167 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 2 3 8 + 2499 167 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 2 3 9 + 2500 167 1 Fe 10 3 2 0 2 F dz2 2.235 -2 2 3 10 + 2501 167 1 Fe 11 3 2 1 2 F dxz 2.235 -2 2 3 11 + 2502 167 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 2 3 12 + 2503 167 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 2 3 13 + 2504 167 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 2 3 14 + 2505 167 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 2 3 15 + 2506 168 1 Fe 1 4 0 0 1 F s 6.001 -1 2 3 1 + 2507 168 1 Fe 2 4 0 0 2 F s 5.853 -1 2 3 2 + 2508 168 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 2 3 3 + 2509 168 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 2 3 4 + 2510 168 1 Fe 5 3 2 0 1 F dz2 4.792 -1 2 3 5 + 2511 168 1 Fe 6 3 2 1 1 F dxz 4.792 -1 2 3 6 + 2512 168 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 2 3 7 + 2513 168 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 2 3 8 + 2514 168 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 2 3 9 + 2515 168 1 Fe 10 3 2 0 2 F dz2 2.235 -1 2 3 10 + 2516 168 1 Fe 11 3 2 1 2 F dxz 2.235 -1 2 3 11 + 2517 168 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 2 3 12 + 2518 168 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 2 3 13 + 2519 168 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 2 3 14 + 2520 168 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 2 3 15 + 2521 169 1 Fe 1 4 0 0 1 F s 6.001 0 3 3 1 + 2522 169 1 Fe 2 4 0 0 2 F s 5.853 0 3 3 2 + 2523 169 1 Fe 3 3 2 -2 1 F dxy 4.792 0 3 3 3 + 2524 169 1 Fe 4 3 2 -1 1 F dyz 4.792 0 3 3 4 + 2525 169 1 Fe 5 3 2 0 1 F dz2 4.792 0 3 3 5 + 2526 169 1 Fe 6 3 2 1 1 F dxz 4.792 0 3 3 6 + 2527 169 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 3 3 7 + 2528 169 1 Fe 8 3 2 -2 2 F dxy 2.235 0 3 3 8 + 2529 169 1 Fe 9 3 2 -1 2 F dyz 2.235 0 3 3 9 + 2530 169 1 Fe 10 3 2 0 2 F dz2 2.235 0 3 3 10 + 2531 169 1 Fe 11 3 2 1 2 F dxz 2.235 0 3 3 11 + 2532 169 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 3 3 12 + 2533 169 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 3 3 13 + 2534 169 1 Fe 14 4 1 0 1 T Ppz 6.001 0 3 3 14 + 2535 169 1 Fe 15 4 1 1 1 T Ppx 6.001 0 3 3 15 + 2536 170 1 Fe 1 4 0 0 1 F s 6.001 1 3 3 1 + 2537 170 1 Fe 2 4 0 0 2 F s 5.853 1 3 3 2 + 2538 170 1 Fe 3 3 2 -2 1 F dxy 4.792 1 3 3 3 + 2539 170 1 Fe 4 3 2 -1 1 F dyz 4.792 1 3 3 4 + 2540 170 1 Fe 5 3 2 0 1 F dz2 4.792 1 3 3 5 + 2541 170 1 Fe 6 3 2 1 1 F dxz 4.792 1 3 3 6 + 2542 170 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 3 3 7 + 2543 170 1 Fe 8 3 2 -2 2 F dxy 2.235 1 3 3 8 + 2544 170 1 Fe 9 3 2 -1 2 F dyz 2.235 1 3 3 9 + 2545 170 1 Fe 10 3 2 0 2 F dz2 2.235 1 3 3 10 + 2546 170 1 Fe 11 3 2 1 2 F dxz 2.235 1 3 3 11 + 2547 170 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 3 3 12 + 2548 170 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 3 3 13 + 2549 170 1 Fe 14 4 1 0 1 T Ppz 6.001 1 3 3 14 + 2550 170 1 Fe 15 4 1 1 1 T Ppx 6.001 1 3 3 15 + 2551 171 1 Fe 1 4 0 0 1 F s 6.001 2 3 3 1 + 2552 171 1 Fe 2 4 0 0 2 F s 5.853 2 3 3 2 + 2553 171 1 Fe 3 3 2 -2 1 F dxy 4.792 2 3 3 3 + 2554 171 1 Fe 4 3 2 -1 1 F dyz 4.792 2 3 3 4 + 2555 171 1 Fe 5 3 2 0 1 F dz2 4.792 2 3 3 5 + 2556 171 1 Fe 6 3 2 1 1 F dxz 4.792 2 3 3 6 + 2557 171 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 3 3 7 + 2558 171 1 Fe 8 3 2 -2 2 F dxy 2.235 2 3 3 8 + 2559 171 1 Fe 9 3 2 -1 2 F dyz 2.235 2 3 3 9 + 2560 171 1 Fe 10 3 2 0 2 F dz2 2.235 2 3 3 10 + 2561 171 1 Fe 11 3 2 1 2 F dxz 2.235 2 3 3 11 + 2562 171 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 3 3 12 + 2563 171 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 3 3 13 + 2564 171 1 Fe 14 4 1 0 1 T Ppz 6.001 2 3 3 14 + 2565 171 1 Fe 15 4 1 1 1 T Ppx 6.001 2 3 3 15 + 2566 172 1 Fe 1 4 0 0 1 F s 6.001 3 3 3 1 + 2567 172 1 Fe 2 4 0 0 2 F s 5.853 3 3 3 2 + 2568 172 1 Fe 3 3 2 -2 1 F dxy 4.792 3 3 3 3 + 2569 172 1 Fe 4 3 2 -1 1 F dyz 4.792 3 3 3 4 + 2570 172 1 Fe 5 3 2 0 1 F dz2 4.792 3 3 3 5 + 2571 172 1 Fe 6 3 2 1 1 F dxz 4.792 3 3 3 6 + 2572 172 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 3 3 7 + 2573 172 1 Fe 8 3 2 -2 2 F dxy 2.235 3 3 3 8 + 2574 172 1 Fe 9 3 2 -1 2 F dyz 2.235 3 3 3 9 + 2575 172 1 Fe 10 3 2 0 2 F dz2 2.235 3 3 3 10 + 2576 172 1 Fe 11 3 2 1 2 F dxz 2.235 3 3 3 11 + 2577 172 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 3 3 12 + 2578 172 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 3 3 13 + 2579 172 1 Fe 14 4 1 0 1 T Ppz 6.001 3 3 3 14 + 2580 172 1 Fe 15 4 1 1 1 T Ppx 6.001 3 3 3 15 + 2581 173 1 Fe 1 4 0 0 1 F s 6.001 -3 3 3 1 + 2582 173 1 Fe 2 4 0 0 2 F s 5.853 -3 3 3 2 + 2583 173 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 3 3 3 + 2584 173 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 3 3 4 + 2585 173 1 Fe 5 3 2 0 1 F dz2 4.792 -3 3 3 5 + 2586 173 1 Fe 6 3 2 1 1 F dxz 4.792 -3 3 3 6 + 2587 173 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 3 3 7 + 2588 173 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 3 3 8 + 2589 173 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 3 3 9 + 2590 173 1 Fe 10 3 2 0 2 F dz2 2.235 -3 3 3 10 + 2591 173 1 Fe 11 3 2 1 2 F dxz 2.235 -3 3 3 11 + 2592 173 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 3 3 12 + 2593 173 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 3 3 13 + 2594 173 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 3 3 14 + 2595 173 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 3 3 15 + 2596 174 1 Fe 1 4 0 0 1 F s 6.001 -2 3 3 1 + 2597 174 1 Fe 2 4 0 0 2 F s 5.853 -2 3 3 2 + 2598 174 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 3 3 3 + 2599 174 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 3 3 4 + 2600 174 1 Fe 5 3 2 0 1 F dz2 4.792 -2 3 3 5 + 2601 174 1 Fe 6 3 2 1 1 F dxz 4.792 -2 3 3 6 + 2602 174 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 3 3 7 + 2603 174 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 3 3 8 + 2604 174 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 3 3 9 + 2605 174 1 Fe 10 3 2 0 2 F dz2 2.235 -2 3 3 10 + 2606 174 1 Fe 11 3 2 1 2 F dxz 2.235 -2 3 3 11 + 2607 174 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 3 3 12 + 2608 174 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 3 3 13 + 2609 174 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 3 3 14 + 2610 174 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 3 3 15 + 2611 175 1 Fe 1 4 0 0 1 F s 6.001 -1 3 3 1 + 2612 175 1 Fe 2 4 0 0 2 F s 5.853 -1 3 3 2 + 2613 175 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 3 3 3 + 2614 175 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 3 3 4 + 2615 175 1 Fe 5 3 2 0 1 F dz2 4.792 -1 3 3 5 + 2616 175 1 Fe 6 3 2 1 1 F dxz 4.792 -1 3 3 6 + 2617 175 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 3 3 7 + 2618 175 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 3 3 8 + 2619 175 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 3 3 9 + 2620 175 1 Fe 10 3 2 0 2 F dz2 2.235 -1 3 3 10 + 2621 175 1 Fe 11 3 2 1 2 F dxz 2.235 -1 3 3 11 + 2622 175 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 3 3 12 + 2623 175 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 3 3 13 + 2624 175 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 3 3 14 + 2625 175 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 3 3 15 + 2626 176 1 Fe 1 4 0 0 1 F s 6.001 0 -3 3 1 + 2627 176 1 Fe 2 4 0 0 2 F s 5.853 0 -3 3 2 + 2628 176 1 Fe 3 3 2 -2 1 F dxy 4.792 0 -3 3 3 + 2629 176 1 Fe 4 3 2 -1 1 F dyz 4.792 0 -3 3 4 + 2630 176 1 Fe 5 3 2 0 1 F dz2 4.792 0 -3 3 5 + 2631 176 1 Fe 6 3 2 1 1 F dxz 4.792 0 -3 3 6 + 2632 176 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 -3 3 7 + 2633 176 1 Fe 8 3 2 -2 2 F dxy 2.235 0 -3 3 8 + 2634 176 1 Fe 9 3 2 -1 2 F dyz 2.235 0 -3 3 9 + 2635 176 1 Fe 10 3 2 0 2 F dz2 2.235 0 -3 3 10 + 2636 176 1 Fe 11 3 2 1 2 F dxz 2.235 0 -3 3 11 + 2637 176 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 -3 3 12 + 2638 176 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 -3 3 13 + 2639 176 1 Fe 14 4 1 0 1 T Ppz 6.001 0 -3 3 14 + 2640 176 1 Fe 15 4 1 1 1 T Ppx 6.001 0 -3 3 15 + 2641 177 1 Fe 1 4 0 0 1 F s 6.001 1 -3 3 1 + 2642 177 1 Fe 2 4 0 0 2 F s 5.853 1 -3 3 2 + 2643 177 1 Fe 3 3 2 -2 1 F dxy 4.792 1 -3 3 3 + 2644 177 1 Fe 4 3 2 -1 1 F dyz 4.792 1 -3 3 4 + 2645 177 1 Fe 5 3 2 0 1 F dz2 4.792 1 -3 3 5 + 2646 177 1 Fe 6 3 2 1 1 F dxz 4.792 1 -3 3 6 + 2647 177 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 -3 3 7 + 2648 177 1 Fe 8 3 2 -2 2 F dxy 2.235 1 -3 3 8 + 2649 177 1 Fe 9 3 2 -1 2 F dyz 2.235 1 -3 3 9 + 2650 177 1 Fe 10 3 2 0 2 F dz2 2.235 1 -3 3 10 + 2651 177 1 Fe 11 3 2 1 2 F dxz 2.235 1 -3 3 11 + 2652 177 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 -3 3 12 + 2653 177 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 -3 3 13 + 2654 177 1 Fe 14 4 1 0 1 T Ppz 6.001 1 -3 3 14 + 2655 177 1 Fe 15 4 1 1 1 T Ppx 6.001 1 -3 3 15 + 2656 178 1 Fe 1 4 0 0 1 F s 6.001 2 -3 3 1 + 2657 178 1 Fe 2 4 0 0 2 F s 5.853 2 -3 3 2 + 2658 178 1 Fe 3 3 2 -2 1 F dxy 4.792 2 -3 3 3 + 2659 178 1 Fe 4 3 2 -1 1 F dyz 4.792 2 -3 3 4 + 2660 178 1 Fe 5 3 2 0 1 F dz2 4.792 2 -3 3 5 + 2661 178 1 Fe 6 3 2 1 1 F dxz 4.792 2 -3 3 6 + 2662 178 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 -3 3 7 + 2663 178 1 Fe 8 3 2 -2 2 F dxy 2.235 2 -3 3 8 + 2664 178 1 Fe 9 3 2 -1 2 F dyz 2.235 2 -3 3 9 + 2665 178 1 Fe 10 3 2 0 2 F dz2 2.235 2 -3 3 10 + 2666 178 1 Fe 11 3 2 1 2 F dxz 2.235 2 -3 3 11 + 2667 178 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 -3 3 12 + 2668 178 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 -3 3 13 + 2669 178 1 Fe 14 4 1 0 1 T Ppz 6.001 2 -3 3 14 + 2670 178 1 Fe 15 4 1 1 1 T Ppx 6.001 2 -3 3 15 + 2671 179 1 Fe 1 4 0 0 1 F s 6.001 3 -3 3 1 + 2672 179 1 Fe 2 4 0 0 2 F s 5.853 3 -3 3 2 + 2673 179 1 Fe 3 3 2 -2 1 F dxy 4.792 3 -3 3 3 + 2674 179 1 Fe 4 3 2 -1 1 F dyz 4.792 3 -3 3 4 + 2675 179 1 Fe 5 3 2 0 1 F dz2 4.792 3 -3 3 5 + 2676 179 1 Fe 6 3 2 1 1 F dxz 4.792 3 -3 3 6 + 2677 179 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 -3 3 7 + 2678 179 1 Fe 8 3 2 -2 2 F dxy 2.235 3 -3 3 8 + 2679 179 1 Fe 9 3 2 -1 2 F dyz 2.235 3 -3 3 9 + 2680 179 1 Fe 10 3 2 0 2 F dz2 2.235 3 -3 3 10 + 2681 179 1 Fe 11 3 2 1 2 F dxz 2.235 3 -3 3 11 + 2682 179 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 -3 3 12 + 2683 179 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 -3 3 13 + 2684 179 1 Fe 14 4 1 0 1 T Ppz 6.001 3 -3 3 14 + 2685 179 1 Fe 15 4 1 1 1 T Ppx 6.001 3 -3 3 15 + 2686 180 1 Fe 1 4 0 0 1 F s 6.001 -3 -3 3 1 + 2687 180 1 Fe 2 4 0 0 2 F s 5.853 -3 -3 3 2 + 2688 180 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 -3 3 3 + 2689 180 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 -3 3 4 + 2690 180 1 Fe 5 3 2 0 1 F dz2 4.792 -3 -3 3 5 + 2691 180 1 Fe 6 3 2 1 1 F dxz 4.792 -3 -3 3 6 + 2692 180 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 -3 3 7 + 2693 180 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 -3 3 8 + 2694 180 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 -3 3 9 + 2695 180 1 Fe 10 3 2 0 2 F dz2 2.235 -3 -3 3 10 + 2696 180 1 Fe 11 3 2 1 2 F dxz 2.235 -3 -3 3 11 + 2697 180 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 -3 3 12 + 2698 180 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 -3 3 13 + 2699 180 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 -3 3 14 + 2700 180 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 -3 3 15 + 2701 181 1 Fe 1 4 0 0 1 F s 6.001 -2 -3 3 1 + 2702 181 1 Fe 2 4 0 0 2 F s 5.853 -2 -3 3 2 + 2703 181 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 -3 3 3 + 2704 181 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 -3 3 4 + 2705 181 1 Fe 5 3 2 0 1 F dz2 4.792 -2 -3 3 5 + 2706 181 1 Fe 6 3 2 1 1 F dxz 4.792 -2 -3 3 6 + 2707 181 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 -3 3 7 + 2708 181 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 -3 3 8 + 2709 181 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 -3 3 9 + 2710 181 1 Fe 10 3 2 0 2 F dz2 2.235 -2 -3 3 10 + 2711 181 1 Fe 11 3 2 1 2 F dxz 2.235 -2 -3 3 11 + 2712 181 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 -3 3 12 + 2713 181 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 -3 3 13 + 2714 181 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 -3 3 14 + 2715 181 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 -3 3 15 + 2716 182 1 Fe 1 4 0 0 1 F s 6.001 -1 -3 3 1 + 2717 182 1 Fe 2 4 0 0 2 F s 5.853 -1 -3 3 2 + 2718 182 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 -3 3 3 + 2719 182 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 -3 3 4 + 2720 182 1 Fe 5 3 2 0 1 F dz2 4.792 -1 -3 3 5 + 2721 182 1 Fe 6 3 2 1 1 F dxz 4.792 -1 -3 3 6 + 2722 182 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 -3 3 7 + 2723 182 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 -3 3 8 + 2724 182 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 -3 3 9 + 2725 182 1 Fe 10 3 2 0 2 F dz2 2.235 -1 -3 3 10 + 2726 182 1 Fe 11 3 2 1 2 F dxz 2.235 -1 -3 3 11 + 2727 182 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 -3 3 12 + 2728 182 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 -3 3 13 + 2729 182 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 -3 3 14 + 2730 182 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 -3 3 15 + 2731 183 1 Fe 1 4 0 0 1 F s 6.001 0 -2 3 1 + 2732 183 1 Fe 2 4 0 0 2 F s 5.853 0 -2 3 2 + 2733 183 1 Fe 3 3 2 -2 1 F dxy 4.792 0 -2 3 3 + 2734 183 1 Fe 4 3 2 -1 1 F dyz 4.792 0 -2 3 4 + 2735 183 1 Fe 5 3 2 0 1 F dz2 4.792 0 -2 3 5 + 2736 183 1 Fe 6 3 2 1 1 F dxz 4.792 0 -2 3 6 + 2737 183 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 -2 3 7 + 2738 183 1 Fe 8 3 2 -2 2 F dxy 2.235 0 -2 3 8 + 2739 183 1 Fe 9 3 2 -1 2 F dyz 2.235 0 -2 3 9 + 2740 183 1 Fe 10 3 2 0 2 F dz2 2.235 0 -2 3 10 + 2741 183 1 Fe 11 3 2 1 2 F dxz 2.235 0 -2 3 11 + 2742 183 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 -2 3 12 + 2743 183 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 -2 3 13 + 2744 183 1 Fe 14 4 1 0 1 T Ppz 6.001 0 -2 3 14 + 2745 183 1 Fe 15 4 1 1 1 T Ppx 6.001 0 -2 3 15 + 2746 184 1 Fe 1 4 0 0 1 F s 6.001 1 -2 3 1 + 2747 184 1 Fe 2 4 0 0 2 F s 5.853 1 -2 3 2 + 2748 184 1 Fe 3 3 2 -2 1 F dxy 4.792 1 -2 3 3 + 2749 184 1 Fe 4 3 2 -1 1 F dyz 4.792 1 -2 3 4 + 2750 184 1 Fe 5 3 2 0 1 F dz2 4.792 1 -2 3 5 + 2751 184 1 Fe 6 3 2 1 1 F dxz 4.792 1 -2 3 6 + 2752 184 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 -2 3 7 + 2753 184 1 Fe 8 3 2 -2 2 F dxy 2.235 1 -2 3 8 + 2754 184 1 Fe 9 3 2 -1 2 F dyz 2.235 1 -2 3 9 + 2755 184 1 Fe 10 3 2 0 2 F dz2 2.235 1 -2 3 10 + 2756 184 1 Fe 11 3 2 1 2 F dxz 2.235 1 -2 3 11 + 2757 184 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 -2 3 12 + 2758 184 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 -2 3 13 + 2759 184 1 Fe 14 4 1 0 1 T Ppz 6.001 1 -2 3 14 + 2760 184 1 Fe 15 4 1 1 1 T Ppx 6.001 1 -2 3 15 + 2761 185 1 Fe 1 4 0 0 1 F s 6.001 2 -2 3 1 + 2762 185 1 Fe 2 4 0 0 2 F s 5.853 2 -2 3 2 + 2763 185 1 Fe 3 3 2 -2 1 F dxy 4.792 2 -2 3 3 + 2764 185 1 Fe 4 3 2 -1 1 F dyz 4.792 2 -2 3 4 + 2765 185 1 Fe 5 3 2 0 1 F dz2 4.792 2 -2 3 5 + 2766 185 1 Fe 6 3 2 1 1 F dxz 4.792 2 -2 3 6 + 2767 185 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 -2 3 7 + 2768 185 1 Fe 8 3 2 -2 2 F dxy 2.235 2 -2 3 8 + 2769 185 1 Fe 9 3 2 -1 2 F dyz 2.235 2 -2 3 9 + 2770 185 1 Fe 10 3 2 0 2 F dz2 2.235 2 -2 3 10 + 2771 185 1 Fe 11 3 2 1 2 F dxz 2.235 2 -2 3 11 + 2772 185 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 -2 3 12 + 2773 185 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 -2 3 13 + 2774 185 1 Fe 14 4 1 0 1 T Ppz 6.001 2 -2 3 14 + 2775 185 1 Fe 15 4 1 1 1 T Ppx 6.001 2 -2 3 15 + 2776 186 1 Fe 1 4 0 0 1 F s 6.001 3 -2 3 1 + 2777 186 1 Fe 2 4 0 0 2 F s 5.853 3 -2 3 2 + 2778 186 1 Fe 3 3 2 -2 1 F dxy 4.792 3 -2 3 3 + 2779 186 1 Fe 4 3 2 -1 1 F dyz 4.792 3 -2 3 4 + 2780 186 1 Fe 5 3 2 0 1 F dz2 4.792 3 -2 3 5 + 2781 186 1 Fe 6 3 2 1 1 F dxz 4.792 3 -2 3 6 + 2782 186 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 -2 3 7 + 2783 186 1 Fe 8 3 2 -2 2 F dxy 2.235 3 -2 3 8 + 2784 186 1 Fe 9 3 2 -1 2 F dyz 2.235 3 -2 3 9 + 2785 186 1 Fe 10 3 2 0 2 F dz2 2.235 3 -2 3 10 + 2786 186 1 Fe 11 3 2 1 2 F dxz 2.235 3 -2 3 11 + 2787 186 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 -2 3 12 + 2788 186 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 -2 3 13 + 2789 186 1 Fe 14 4 1 0 1 T Ppz 6.001 3 -2 3 14 + 2790 186 1 Fe 15 4 1 1 1 T Ppx 6.001 3 -2 3 15 + 2791 187 1 Fe 1 4 0 0 1 F s 6.001 -3 -2 3 1 + 2792 187 1 Fe 2 4 0 0 2 F s 5.853 -3 -2 3 2 + 2793 187 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 -2 3 3 + 2794 187 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 -2 3 4 + 2795 187 1 Fe 5 3 2 0 1 F dz2 4.792 -3 -2 3 5 + 2796 187 1 Fe 6 3 2 1 1 F dxz 4.792 -3 -2 3 6 + 2797 187 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 -2 3 7 + 2798 187 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 -2 3 8 + 2799 187 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 -2 3 9 + 2800 187 1 Fe 10 3 2 0 2 F dz2 2.235 -3 -2 3 10 + 2801 187 1 Fe 11 3 2 1 2 F dxz 2.235 -3 -2 3 11 + 2802 187 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 -2 3 12 + 2803 187 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 -2 3 13 + 2804 187 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 -2 3 14 + 2805 187 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 -2 3 15 + 2806 188 1 Fe 1 4 0 0 1 F s 6.001 -2 -2 3 1 + 2807 188 1 Fe 2 4 0 0 2 F s 5.853 -2 -2 3 2 + 2808 188 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 -2 3 3 + 2809 188 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 -2 3 4 + 2810 188 1 Fe 5 3 2 0 1 F dz2 4.792 -2 -2 3 5 + 2811 188 1 Fe 6 3 2 1 1 F dxz 4.792 -2 -2 3 6 + 2812 188 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 -2 3 7 + 2813 188 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 -2 3 8 + 2814 188 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 -2 3 9 + 2815 188 1 Fe 10 3 2 0 2 F dz2 2.235 -2 -2 3 10 + 2816 188 1 Fe 11 3 2 1 2 F dxz 2.235 -2 -2 3 11 + 2817 188 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 -2 3 12 + 2818 188 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 -2 3 13 + 2819 188 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 -2 3 14 + 2820 188 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 -2 3 15 + 2821 189 1 Fe 1 4 0 0 1 F s 6.001 -1 -2 3 1 + 2822 189 1 Fe 2 4 0 0 2 F s 5.853 -1 -2 3 2 + 2823 189 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 -2 3 3 + 2824 189 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 -2 3 4 + 2825 189 1 Fe 5 3 2 0 1 F dz2 4.792 -1 -2 3 5 + 2826 189 1 Fe 6 3 2 1 1 F dxz 4.792 -1 -2 3 6 + 2827 189 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 -2 3 7 + 2828 189 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 -2 3 8 + 2829 189 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 -2 3 9 + 2830 189 1 Fe 10 3 2 0 2 F dz2 2.235 -1 -2 3 10 + 2831 189 1 Fe 11 3 2 1 2 F dxz 2.235 -1 -2 3 11 + 2832 189 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 -2 3 12 + 2833 189 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 -2 3 13 + 2834 189 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 -2 3 14 + 2835 189 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 -2 3 15 + 2836 190 1 Fe 1 4 0 0 1 F s 6.001 0 -1 3 1 + 2837 190 1 Fe 2 4 0 0 2 F s 5.853 0 -1 3 2 + 2838 190 1 Fe 3 3 2 -2 1 F dxy 4.792 0 -1 3 3 + 2839 190 1 Fe 4 3 2 -1 1 F dyz 4.792 0 -1 3 4 + 2840 190 1 Fe 5 3 2 0 1 F dz2 4.792 0 -1 3 5 + 2841 190 1 Fe 6 3 2 1 1 F dxz 4.792 0 -1 3 6 + 2842 190 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 -1 3 7 + 2843 190 1 Fe 8 3 2 -2 2 F dxy 2.235 0 -1 3 8 + 2844 190 1 Fe 9 3 2 -1 2 F dyz 2.235 0 -1 3 9 + 2845 190 1 Fe 10 3 2 0 2 F dz2 2.235 0 -1 3 10 + 2846 190 1 Fe 11 3 2 1 2 F dxz 2.235 0 -1 3 11 + 2847 190 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 -1 3 12 + 2848 190 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 -1 3 13 + 2849 190 1 Fe 14 4 1 0 1 T Ppz 6.001 0 -1 3 14 + 2850 190 1 Fe 15 4 1 1 1 T Ppx 6.001 0 -1 3 15 + 2851 191 1 Fe 1 4 0 0 1 F s 6.001 1 -1 3 1 + 2852 191 1 Fe 2 4 0 0 2 F s 5.853 1 -1 3 2 + 2853 191 1 Fe 3 3 2 -2 1 F dxy 4.792 1 -1 3 3 + 2854 191 1 Fe 4 3 2 -1 1 F dyz 4.792 1 -1 3 4 + 2855 191 1 Fe 5 3 2 0 1 F dz2 4.792 1 -1 3 5 + 2856 191 1 Fe 6 3 2 1 1 F dxz 4.792 1 -1 3 6 + 2857 191 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 -1 3 7 + 2858 191 1 Fe 8 3 2 -2 2 F dxy 2.235 1 -1 3 8 + 2859 191 1 Fe 9 3 2 -1 2 F dyz 2.235 1 -1 3 9 + 2860 191 1 Fe 10 3 2 0 2 F dz2 2.235 1 -1 3 10 + 2861 191 1 Fe 11 3 2 1 2 F dxz 2.235 1 -1 3 11 + 2862 191 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 -1 3 12 + 2863 191 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 -1 3 13 + 2864 191 1 Fe 14 4 1 0 1 T Ppz 6.001 1 -1 3 14 + 2865 191 1 Fe 15 4 1 1 1 T Ppx 6.001 1 -1 3 15 + 2866 192 1 Fe 1 4 0 0 1 F s 6.001 2 -1 3 1 + 2867 192 1 Fe 2 4 0 0 2 F s 5.853 2 -1 3 2 + 2868 192 1 Fe 3 3 2 -2 1 F dxy 4.792 2 -1 3 3 + 2869 192 1 Fe 4 3 2 -1 1 F dyz 4.792 2 -1 3 4 + 2870 192 1 Fe 5 3 2 0 1 F dz2 4.792 2 -1 3 5 + 2871 192 1 Fe 6 3 2 1 1 F dxz 4.792 2 -1 3 6 + 2872 192 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 -1 3 7 + 2873 192 1 Fe 8 3 2 -2 2 F dxy 2.235 2 -1 3 8 + 2874 192 1 Fe 9 3 2 -1 2 F dyz 2.235 2 -1 3 9 + 2875 192 1 Fe 10 3 2 0 2 F dz2 2.235 2 -1 3 10 + 2876 192 1 Fe 11 3 2 1 2 F dxz 2.235 2 -1 3 11 + 2877 192 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 -1 3 12 + 2878 192 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 -1 3 13 + 2879 192 1 Fe 14 4 1 0 1 T Ppz 6.001 2 -1 3 14 + 2880 192 1 Fe 15 4 1 1 1 T Ppx 6.001 2 -1 3 15 + 2881 193 1 Fe 1 4 0 0 1 F s 6.001 3 -1 3 1 + 2882 193 1 Fe 2 4 0 0 2 F s 5.853 3 -1 3 2 + 2883 193 1 Fe 3 3 2 -2 1 F dxy 4.792 3 -1 3 3 + 2884 193 1 Fe 4 3 2 -1 1 F dyz 4.792 3 -1 3 4 + 2885 193 1 Fe 5 3 2 0 1 F dz2 4.792 3 -1 3 5 + 2886 193 1 Fe 6 3 2 1 1 F dxz 4.792 3 -1 3 6 + 2887 193 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 -1 3 7 + 2888 193 1 Fe 8 3 2 -2 2 F dxy 2.235 3 -1 3 8 + 2889 193 1 Fe 9 3 2 -1 2 F dyz 2.235 3 -1 3 9 + 2890 193 1 Fe 10 3 2 0 2 F dz2 2.235 3 -1 3 10 + 2891 193 1 Fe 11 3 2 1 2 F dxz 2.235 3 -1 3 11 + 2892 193 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 -1 3 12 + 2893 193 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 -1 3 13 + 2894 193 1 Fe 14 4 1 0 1 T Ppz 6.001 3 -1 3 14 + 2895 193 1 Fe 15 4 1 1 1 T Ppx 6.001 3 -1 3 15 + 2896 194 1 Fe 1 4 0 0 1 F s 6.001 -3 -1 3 1 + 2897 194 1 Fe 2 4 0 0 2 F s 5.853 -3 -1 3 2 + 2898 194 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 -1 3 3 + 2899 194 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 -1 3 4 + 2900 194 1 Fe 5 3 2 0 1 F dz2 4.792 -3 -1 3 5 + 2901 194 1 Fe 6 3 2 1 1 F dxz 4.792 -3 -1 3 6 + 2902 194 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 -1 3 7 + 2903 194 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 -1 3 8 + 2904 194 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 -1 3 9 + 2905 194 1 Fe 10 3 2 0 2 F dz2 2.235 -3 -1 3 10 + 2906 194 1 Fe 11 3 2 1 2 F dxz 2.235 -3 -1 3 11 + 2907 194 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 -1 3 12 + 2908 194 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 -1 3 13 + 2909 194 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 -1 3 14 + 2910 194 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 -1 3 15 + 2911 195 1 Fe 1 4 0 0 1 F s 6.001 -2 -1 3 1 + 2912 195 1 Fe 2 4 0 0 2 F s 5.853 -2 -1 3 2 + 2913 195 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 -1 3 3 + 2914 195 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 -1 3 4 + 2915 195 1 Fe 5 3 2 0 1 F dz2 4.792 -2 -1 3 5 + 2916 195 1 Fe 6 3 2 1 1 F dxz 4.792 -2 -1 3 6 + 2917 195 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 -1 3 7 + 2918 195 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 -1 3 8 + 2919 195 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 -1 3 9 + 2920 195 1 Fe 10 3 2 0 2 F dz2 2.235 -2 -1 3 10 + 2921 195 1 Fe 11 3 2 1 2 F dxz 2.235 -2 -1 3 11 + 2922 195 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 -1 3 12 + 2923 195 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 -1 3 13 + 2924 195 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 -1 3 14 + 2925 195 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 -1 3 15 + 2926 196 1 Fe 1 4 0 0 1 F s 6.001 -1 -1 3 1 + 2927 196 1 Fe 2 4 0 0 2 F s 5.853 -1 -1 3 2 + 2928 196 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 -1 3 3 + 2929 196 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 -1 3 4 + 2930 196 1 Fe 5 3 2 0 1 F dz2 4.792 -1 -1 3 5 + 2931 196 1 Fe 6 3 2 1 1 F dxz 4.792 -1 -1 3 6 + 2932 196 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 -1 3 7 + 2933 196 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 -1 3 8 + 2934 196 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 -1 3 9 + 2935 196 1 Fe 10 3 2 0 2 F dz2 2.235 -1 -1 3 10 + 2936 196 1 Fe 11 3 2 1 2 F dxz 2.235 -1 -1 3 11 + 2937 196 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 -1 3 12 + 2938 196 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 -1 3 13 + 2939 196 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 -1 3 14 + 2940 196 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 -1 3 15 + 2941 197 1 Fe 1 4 0 0 1 F s 6.001 0 0 -3 1 + 2942 197 1 Fe 2 4 0 0 2 F s 5.853 0 0 -3 2 + 2943 197 1 Fe 3 3 2 -2 1 F dxy 4.792 0 0 -3 3 + 2944 197 1 Fe 4 3 2 -1 1 F dyz 4.792 0 0 -3 4 + 2945 197 1 Fe 5 3 2 0 1 F dz2 4.792 0 0 -3 5 + 2946 197 1 Fe 6 3 2 1 1 F dxz 4.792 0 0 -3 6 + 2947 197 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 0 -3 7 + 2948 197 1 Fe 8 3 2 -2 2 F dxy 2.235 0 0 -3 8 + 2949 197 1 Fe 9 3 2 -1 2 F dyz 2.235 0 0 -3 9 + 2950 197 1 Fe 10 3 2 0 2 F dz2 2.235 0 0 -3 10 + 2951 197 1 Fe 11 3 2 1 2 F dxz 2.235 0 0 -3 11 + 2952 197 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 0 -3 12 + 2953 197 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 0 -3 13 + 2954 197 1 Fe 14 4 1 0 1 T Ppz 6.001 0 0 -3 14 + 2955 197 1 Fe 15 4 1 1 1 T Ppx 6.001 0 0 -3 15 + 2956 198 1 Fe 1 4 0 0 1 F s 6.001 1 0 -3 1 + 2957 198 1 Fe 2 4 0 0 2 F s 5.853 1 0 -3 2 + 2958 198 1 Fe 3 3 2 -2 1 F dxy 4.792 1 0 -3 3 + 2959 198 1 Fe 4 3 2 -1 1 F dyz 4.792 1 0 -3 4 + 2960 198 1 Fe 5 3 2 0 1 F dz2 4.792 1 0 -3 5 + 2961 198 1 Fe 6 3 2 1 1 F dxz 4.792 1 0 -3 6 + 2962 198 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 0 -3 7 + 2963 198 1 Fe 8 3 2 -2 2 F dxy 2.235 1 0 -3 8 + 2964 198 1 Fe 9 3 2 -1 2 F dyz 2.235 1 0 -3 9 + 2965 198 1 Fe 10 3 2 0 2 F dz2 2.235 1 0 -3 10 + 2966 198 1 Fe 11 3 2 1 2 F dxz 2.235 1 0 -3 11 + 2967 198 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 0 -3 12 + 2968 198 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 0 -3 13 + 2969 198 1 Fe 14 4 1 0 1 T Ppz 6.001 1 0 -3 14 + 2970 198 1 Fe 15 4 1 1 1 T Ppx 6.001 1 0 -3 15 + 2971 199 1 Fe 1 4 0 0 1 F s 6.001 2 0 -3 1 + 2972 199 1 Fe 2 4 0 0 2 F s 5.853 2 0 -3 2 + 2973 199 1 Fe 3 3 2 -2 1 F dxy 4.792 2 0 -3 3 + 2974 199 1 Fe 4 3 2 -1 1 F dyz 4.792 2 0 -3 4 + 2975 199 1 Fe 5 3 2 0 1 F dz2 4.792 2 0 -3 5 + 2976 199 1 Fe 6 3 2 1 1 F dxz 4.792 2 0 -3 6 + 2977 199 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 0 -3 7 + 2978 199 1 Fe 8 3 2 -2 2 F dxy 2.235 2 0 -3 8 + 2979 199 1 Fe 9 3 2 -1 2 F dyz 2.235 2 0 -3 9 + 2980 199 1 Fe 10 3 2 0 2 F dz2 2.235 2 0 -3 10 + 2981 199 1 Fe 11 3 2 1 2 F dxz 2.235 2 0 -3 11 + 2982 199 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 0 -3 12 + 2983 199 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 0 -3 13 + 2984 199 1 Fe 14 4 1 0 1 T Ppz 6.001 2 0 -3 14 + 2985 199 1 Fe 15 4 1 1 1 T Ppx 6.001 2 0 -3 15 + 2986 200 1 Fe 1 4 0 0 1 F s 6.001 3 0 -3 1 + 2987 200 1 Fe 2 4 0 0 2 F s 5.853 3 0 -3 2 + 2988 200 1 Fe 3 3 2 -2 1 F dxy 4.792 3 0 -3 3 + 2989 200 1 Fe 4 3 2 -1 1 F dyz 4.792 3 0 -3 4 + 2990 200 1 Fe 5 3 2 0 1 F dz2 4.792 3 0 -3 5 + 2991 200 1 Fe 6 3 2 1 1 F dxz 4.792 3 0 -3 6 + 2992 200 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 0 -3 7 + 2993 200 1 Fe 8 3 2 -2 2 F dxy 2.235 3 0 -3 8 + 2994 200 1 Fe 9 3 2 -1 2 F dyz 2.235 3 0 -3 9 + 2995 200 1 Fe 10 3 2 0 2 F dz2 2.235 3 0 -3 10 + 2996 200 1 Fe 11 3 2 1 2 F dxz 2.235 3 0 -3 11 + 2997 200 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 0 -3 12 + 2998 200 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 0 -3 13 + 2999 200 1 Fe 14 4 1 0 1 T Ppz 6.001 3 0 -3 14 + 3000 200 1 Fe 15 4 1 1 1 T Ppx 6.001 3 0 -3 15 + 3001 201 1 Fe 1 4 0 0 1 F s 6.001 -3 0 -3 1 + 3002 201 1 Fe 2 4 0 0 2 F s 5.853 -3 0 -3 2 + 3003 201 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 0 -3 3 + 3004 201 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 0 -3 4 + 3005 201 1 Fe 5 3 2 0 1 F dz2 4.792 -3 0 -3 5 + 3006 201 1 Fe 6 3 2 1 1 F dxz 4.792 -3 0 -3 6 + 3007 201 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 0 -3 7 + 3008 201 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 0 -3 8 + 3009 201 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 0 -3 9 + 3010 201 1 Fe 10 3 2 0 2 F dz2 2.235 -3 0 -3 10 + 3011 201 1 Fe 11 3 2 1 2 F dxz 2.235 -3 0 -3 11 + 3012 201 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 0 -3 12 + 3013 201 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 0 -3 13 + 3014 201 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 0 -3 14 + 3015 201 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 0 -3 15 + 3016 202 1 Fe 1 4 0 0 1 F s 6.001 -2 0 -3 1 + 3017 202 1 Fe 2 4 0 0 2 F s 5.853 -2 0 -3 2 + 3018 202 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 0 -3 3 + 3019 202 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 0 -3 4 + 3020 202 1 Fe 5 3 2 0 1 F dz2 4.792 -2 0 -3 5 + 3021 202 1 Fe 6 3 2 1 1 F dxz 4.792 -2 0 -3 6 + 3022 202 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 0 -3 7 + 3023 202 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 0 -3 8 + 3024 202 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 0 -3 9 + 3025 202 1 Fe 10 3 2 0 2 F dz2 2.235 -2 0 -3 10 + 3026 202 1 Fe 11 3 2 1 2 F dxz 2.235 -2 0 -3 11 + 3027 202 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 0 -3 12 + 3028 202 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 0 -3 13 + 3029 202 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 0 -3 14 + 3030 202 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 0 -3 15 + 3031 203 1 Fe 1 4 0 0 1 F s 6.001 -1 0 -3 1 + 3032 203 1 Fe 2 4 0 0 2 F s 5.853 -1 0 -3 2 + 3033 203 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 0 -3 3 + 3034 203 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 0 -3 4 + 3035 203 1 Fe 5 3 2 0 1 F dz2 4.792 -1 0 -3 5 + 3036 203 1 Fe 6 3 2 1 1 F dxz 4.792 -1 0 -3 6 + 3037 203 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 0 -3 7 + 3038 203 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 0 -3 8 + 3039 203 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 0 -3 9 + 3040 203 1 Fe 10 3 2 0 2 F dz2 2.235 -1 0 -3 10 + 3041 203 1 Fe 11 3 2 1 2 F dxz 2.235 -1 0 -3 11 + 3042 203 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 0 -3 12 + 3043 203 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 0 -3 13 + 3044 203 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 0 -3 14 + 3045 203 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 0 -3 15 + 3046 204 1 Fe 1 4 0 0 1 F s 6.001 0 1 -3 1 + 3047 204 1 Fe 2 4 0 0 2 F s 5.853 0 1 -3 2 + 3048 204 1 Fe 3 3 2 -2 1 F dxy 4.792 0 1 -3 3 + 3049 204 1 Fe 4 3 2 -1 1 F dyz 4.792 0 1 -3 4 + 3050 204 1 Fe 5 3 2 0 1 F dz2 4.792 0 1 -3 5 + 3051 204 1 Fe 6 3 2 1 1 F dxz 4.792 0 1 -3 6 + 3052 204 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 1 -3 7 + 3053 204 1 Fe 8 3 2 -2 2 F dxy 2.235 0 1 -3 8 + 3054 204 1 Fe 9 3 2 -1 2 F dyz 2.235 0 1 -3 9 + 3055 204 1 Fe 10 3 2 0 2 F dz2 2.235 0 1 -3 10 + 3056 204 1 Fe 11 3 2 1 2 F dxz 2.235 0 1 -3 11 + 3057 204 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 1 -3 12 + 3058 204 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 1 -3 13 + 3059 204 1 Fe 14 4 1 0 1 T Ppz 6.001 0 1 -3 14 + 3060 204 1 Fe 15 4 1 1 1 T Ppx 6.001 0 1 -3 15 + 3061 205 1 Fe 1 4 0 0 1 F s 6.001 1 1 -3 1 + 3062 205 1 Fe 2 4 0 0 2 F s 5.853 1 1 -3 2 + 3063 205 1 Fe 3 3 2 -2 1 F dxy 4.792 1 1 -3 3 + 3064 205 1 Fe 4 3 2 -1 1 F dyz 4.792 1 1 -3 4 + 3065 205 1 Fe 5 3 2 0 1 F dz2 4.792 1 1 -3 5 + 3066 205 1 Fe 6 3 2 1 1 F dxz 4.792 1 1 -3 6 + 3067 205 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 1 -3 7 + 3068 205 1 Fe 8 3 2 -2 2 F dxy 2.235 1 1 -3 8 + 3069 205 1 Fe 9 3 2 -1 2 F dyz 2.235 1 1 -3 9 + 3070 205 1 Fe 10 3 2 0 2 F dz2 2.235 1 1 -3 10 + 3071 205 1 Fe 11 3 2 1 2 F dxz 2.235 1 1 -3 11 + 3072 205 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 1 -3 12 + 3073 205 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 1 -3 13 + 3074 205 1 Fe 14 4 1 0 1 T Ppz 6.001 1 1 -3 14 + 3075 205 1 Fe 15 4 1 1 1 T Ppx 6.001 1 1 -3 15 + 3076 206 1 Fe 1 4 0 0 1 F s 6.001 2 1 -3 1 + 3077 206 1 Fe 2 4 0 0 2 F s 5.853 2 1 -3 2 + 3078 206 1 Fe 3 3 2 -2 1 F dxy 4.792 2 1 -3 3 + 3079 206 1 Fe 4 3 2 -1 1 F dyz 4.792 2 1 -3 4 + 3080 206 1 Fe 5 3 2 0 1 F dz2 4.792 2 1 -3 5 + 3081 206 1 Fe 6 3 2 1 1 F dxz 4.792 2 1 -3 6 + 3082 206 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 1 -3 7 + 3083 206 1 Fe 8 3 2 -2 2 F dxy 2.235 2 1 -3 8 + 3084 206 1 Fe 9 3 2 -1 2 F dyz 2.235 2 1 -3 9 + 3085 206 1 Fe 10 3 2 0 2 F dz2 2.235 2 1 -3 10 + 3086 206 1 Fe 11 3 2 1 2 F dxz 2.235 2 1 -3 11 + 3087 206 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 1 -3 12 + 3088 206 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 1 -3 13 + 3089 206 1 Fe 14 4 1 0 1 T Ppz 6.001 2 1 -3 14 + 3090 206 1 Fe 15 4 1 1 1 T Ppx 6.001 2 1 -3 15 + 3091 207 1 Fe 1 4 0 0 1 F s 6.001 3 1 -3 1 + 3092 207 1 Fe 2 4 0 0 2 F s 5.853 3 1 -3 2 + 3093 207 1 Fe 3 3 2 -2 1 F dxy 4.792 3 1 -3 3 + 3094 207 1 Fe 4 3 2 -1 1 F dyz 4.792 3 1 -3 4 + 3095 207 1 Fe 5 3 2 0 1 F dz2 4.792 3 1 -3 5 + 3096 207 1 Fe 6 3 2 1 1 F dxz 4.792 3 1 -3 6 + 3097 207 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 1 -3 7 + 3098 207 1 Fe 8 3 2 -2 2 F dxy 2.235 3 1 -3 8 + 3099 207 1 Fe 9 3 2 -1 2 F dyz 2.235 3 1 -3 9 + 3100 207 1 Fe 10 3 2 0 2 F dz2 2.235 3 1 -3 10 + 3101 207 1 Fe 11 3 2 1 2 F dxz 2.235 3 1 -3 11 + 3102 207 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 1 -3 12 + 3103 207 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 1 -3 13 + 3104 207 1 Fe 14 4 1 0 1 T Ppz 6.001 3 1 -3 14 + 3105 207 1 Fe 15 4 1 1 1 T Ppx 6.001 3 1 -3 15 + 3106 208 1 Fe 1 4 0 0 1 F s 6.001 -3 1 -3 1 + 3107 208 1 Fe 2 4 0 0 2 F s 5.853 -3 1 -3 2 + 3108 208 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 1 -3 3 + 3109 208 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 1 -3 4 + 3110 208 1 Fe 5 3 2 0 1 F dz2 4.792 -3 1 -3 5 + 3111 208 1 Fe 6 3 2 1 1 F dxz 4.792 -3 1 -3 6 + 3112 208 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 1 -3 7 + 3113 208 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 1 -3 8 + 3114 208 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 1 -3 9 + 3115 208 1 Fe 10 3 2 0 2 F dz2 2.235 -3 1 -3 10 + 3116 208 1 Fe 11 3 2 1 2 F dxz 2.235 -3 1 -3 11 + 3117 208 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 1 -3 12 + 3118 208 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 1 -3 13 + 3119 208 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 1 -3 14 + 3120 208 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 1 -3 15 + 3121 209 1 Fe 1 4 0 0 1 F s 6.001 -2 1 -3 1 + 3122 209 1 Fe 2 4 0 0 2 F s 5.853 -2 1 -3 2 + 3123 209 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 1 -3 3 + 3124 209 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 1 -3 4 + 3125 209 1 Fe 5 3 2 0 1 F dz2 4.792 -2 1 -3 5 + 3126 209 1 Fe 6 3 2 1 1 F dxz 4.792 -2 1 -3 6 + 3127 209 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 1 -3 7 + 3128 209 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 1 -3 8 + 3129 209 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 1 -3 9 + 3130 209 1 Fe 10 3 2 0 2 F dz2 2.235 -2 1 -3 10 + 3131 209 1 Fe 11 3 2 1 2 F dxz 2.235 -2 1 -3 11 + 3132 209 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 1 -3 12 + 3133 209 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 1 -3 13 + 3134 209 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 1 -3 14 + 3135 209 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 1 -3 15 + 3136 210 1 Fe 1 4 0 0 1 F s 6.001 -1 1 -3 1 + 3137 210 1 Fe 2 4 0 0 2 F s 5.853 -1 1 -3 2 + 3138 210 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 1 -3 3 + 3139 210 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 1 -3 4 + 3140 210 1 Fe 5 3 2 0 1 F dz2 4.792 -1 1 -3 5 + 3141 210 1 Fe 6 3 2 1 1 F dxz 4.792 -1 1 -3 6 + 3142 210 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 1 -3 7 + 3143 210 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 1 -3 8 + 3144 210 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 1 -3 9 + 3145 210 1 Fe 10 3 2 0 2 F dz2 2.235 -1 1 -3 10 + 3146 210 1 Fe 11 3 2 1 2 F dxz 2.235 -1 1 -3 11 + 3147 210 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 1 -3 12 + 3148 210 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 1 -3 13 + 3149 210 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 1 -3 14 + 3150 210 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 1 -3 15 + 3151 211 1 Fe 1 4 0 0 1 F s 6.001 0 2 -3 1 + 3152 211 1 Fe 2 4 0 0 2 F s 5.853 0 2 -3 2 + 3153 211 1 Fe 3 3 2 -2 1 F dxy 4.792 0 2 -3 3 + 3154 211 1 Fe 4 3 2 -1 1 F dyz 4.792 0 2 -3 4 + 3155 211 1 Fe 5 3 2 0 1 F dz2 4.792 0 2 -3 5 + 3156 211 1 Fe 6 3 2 1 1 F dxz 4.792 0 2 -3 6 + 3157 211 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 2 -3 7 + 3158 211 1 Fe 8 3 2 -2 2 F dxy 2.235 0 2 -3 8 + 3159 211 1 Fe 9 3 2 -1 2 F dyz 2.235 0 2 -3 9 + 3160 211 1 Fe 10 3 2 0 2 F dz2 2.235 0 2 -3 10 + 3161 211 1 Fe 11 3 2 1 2 F dxz 2.235 0 2 -3 11 + 3162 211 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 2 -3 12 + 3163 211 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 2 -3 13 + 3164 211 1 Fe 14 4 1 0 1 T Ppz 6.001 0 2 -3 14 + 3165 211 1 Fe 15 4 1 1 1 T Ppx 6.001 0 2 -3 15 + 3166 212 1 Fe 1 4 0 0 1 F s 6.001 1 2 -3 1 + 3167 212 1 Fe 2 4 0 0 2 F s 5.853 1 2 -3 2 + 3168 212 1 Fe 3 3 2 -2 1 F dxy 4.792 1 2 -3 3 + 3169 212 1 Fe 4 3 2 -1 1 F dyz 4.792 1 2 -3 4 + 3170 212 1 Fe 5 3 2 0 1 F dz2 4.792 1 2 -3 5 + 3171 212 1 Fe 6 3 2 1 1 F dxz 4.792 1 2 -3 6 + 3172 212 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 2 -3 7 + 3173 212 1 Fe 8 3 2 -2 2 F dxy 2.235 1 2 -3 8 + 3174 212 1 Fe 9 3 2 -1 2 F dyz 2.235 1 2 -3 9 + 3175 212 1 Fe 10 3 2 0 2 F dz2 2.235 1 2 -3 10 + 3176 212 1 Fe 11 3 2 1 2 F dxz 2.235 1 2 -3 11 + 3177 212 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 2 -3 12 + 3178 212 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 2 -3 13 + 3179 212 1 Fe 14 4 1 0 1 T Ppz 6.001 1 2 -3 14 + 3180 212 1 Fe 15 4 1 1 1 T Ppx 6.001 1 2 -3 15 + 3181 213 1 Fe 1 4 0 0 1 F s 6.001 2 2 -3 1 + 3182 213 1 Fe 2 4 0 0 2 F s 5.853 2 2 -3 2 + 3183 213 1 Fe 3 3 2 -2 1 F dxy 4.792 2 2 -3 3 + 3184 213 1 Fe 4 3 2 -1 1 F dyz 4.792 2 2 -3 4 + 3185 213 1 Fe 5 3 2 0 1 F dz2 4.792 2 2 -3 5 + 3186 213 1 Fe 6 3 2 1 1 F dxz 4.792 2 2 -3 6 + 3187 213 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 2 -3 7 + 3188 213 1 Fe 8 3 2 -2 2 F dxy 2.235 2 2 -3 8 + 3189 213 1 Fe 9 3 2 -1 2 F dyz 2.235 2 2 -3 9 + 3190 213 1 Fe 10 3 2 0 2 F dz2 2.235 2 2 -3 10 + 3191 213 1 Fe 11 3 2 1 2 F dxz 2.235 2 2 -3 11 + 3192 213 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 2 -3 12 + 3193 213 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 2 -3 13 + 3194 213 1 Fe 14 4 1 0 1 T Ppz 6.001 2 2 -3 14 + 3195 213 1 Fe 15 4 1 1 1 T Ppx 6.001 2 2 -3 15 + 3196 214 1 Fe 1 4 0 0 1 F s 6.001 3 2 -3 1 + 3197 214 1 Fe 2 4 0 0 2 F s 5.853 3 2 -3 2 + 3198 214 1 Fe 3 3 2 -2 1 F dxy 4.792 3 2 -3 3 + 3199 214 1 Fe 4 3 2 -1 1 F dyz 4.792 3 2 -3 4 + 3200 214 1 Fe 5 3 2 0 1 F dz2 4.792 3 2 -3 5 + 3201 214 1 Fe 6 3 2 1 1 F dxz 4.792 3 2 -3 6 + 3202 214 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 2 -3 7 + 3203 214 1 Fe 8 3 2 -2 2 F dxy 2.235 3 2 -3 8 + 3204 214 1 Fe 9 3 2 -1 2 F dyz 2.235 3 2 -3 9 + 3205 214 1 Fe 10 3 2 0 2 F dz2 2.235 3 2 -3 10 + 3206 214 1 Fe 11 3 2 1 2 F dxz 2.235 3 2 -3 11 + 3207 214 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 2 -3 12 + 3208 214 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 2 -3 13 + 3209 214 1 Fe 14 4 1 0 1 T Ppz 6.001 3 2 -3 14 + 3210 214 1 Fe 15 4 1 1 1 T Ppx 6.001 3 2 -3 15 + 3211 215 1 Fe 1 4 0 0 1 F s 6.001 -3 2 -3 1 + 3212 215 1 Fe 2 4 0 0 2 F s 5.853 -3 2 -3 2 + 3213 215 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 2 -3 3 + 3214 215 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 2 -3 4 + 3215 215 1 Fe 5 3 2 0 1 F dz2 4.792 -3 2 -3 5 + 3216 215 1 Fe 6 3 2 1 1 F dxz 4.792 -3 2 -3 6 + 3217 215 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 2 -3 7 + 3218 215 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 2 -3 8 + 3219 215 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 2 -3 9 + 3220 215 1 Fe 10 3 2 0 2 F dz2 2.235 -3 2 -3 10 + 3221 215 1 Fe 11 3 2 1 2 F dxz 2.235 -3 2 -3 11 + 3222 215 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 2 -3 12 + 3223 215 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 2 -3 13 + 3224 215 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 2 -3 14 + 3225 215 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 2 -3 15 + 3226 216 1 Fe 1 4 0 0 1 F s 6.001 -2 2 -3 1 + 3227 216 1 Fe 2 4 0 0 2 F s 5.853 -2 2 -3 2 + 3228 216 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 2 -3 3 + 3229 216 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 2 -3 4 + 3230 216 1 Fe 5 3 2 0 1 F dz2 4.792 -2 2 -3 5 + 3231 216 1 Fe 6 3 2 1 1 F dxz 4.792 -2 2 -3 6 + 3232 216 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 2 -3 7 + 3233 216 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 2 -3 8 + 3234 216 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 2 -3 9 + 3235 216 1 Fe 10 3 2 0 2 F dz2 2.235 -2 2 -3 10 + 3236 216 1 Fe 11 3 2 1 2 F dxz 2.235 -2 2 -3 11 + 3237 216 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 2 -3 12 + 3238 216 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 2 -3 13 + 3239 216 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 2 -3 14 + 3240 216 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 2 -3 15 + 3241 217 1 Fe 1 4 0 0 1 F s 6.001 -1 2 -3 1 + 3242 217 1 Fe 2 4 0 0 2 F s 5.853 -1 2 -3 2 + 3243 217 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 2 -3 3 + 3244 217 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 2 -3 4 + 3245 217 1 Fe 5 3 2 0 1 F dz2 4.792 -1 2 -3 5 + 3246 217 1 Fe 6 3 2 1 1 F dxz 4.792 -1 2 -3 6 + 3247 217 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 2 -3 7 + 3248 217 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 2 -3 8 + 3249 217 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 2 -3 9 + 3250 217 1 Fe 10 3 2 0 2 F dz2 2.235 -1 2 -3 10 + 3251 217 1 Fe 11 3 2 1 2 F dxz 2.235 -1 2 -3 11 + 3252 217 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 2 -3 12 + 3253 217 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 2 -3 13 + 3254 217 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 2 -3 14 + 3255 217 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 2 -3 15 + 3256 218 1 Fe 1 4 0 0 1 F s 6.001 0 3 -3 1 + 3257 218 1 Fe 2 4 0 0 2 F s 5.853 0 3 -3 2 + 3258 218 1 Fe 3 3 2 -2 1 F dxy 4.792 0 3 -3 3 + 3259 218 1 Fe 4 3 2 -1 1 F dyz 4.792 0 3 -3 4 + 3260 218 1 Fe 5 3 2 0 1 F dz2 4.792 0 3 -3 5 + 3261 218 1 Fe 6 3 2 1 1 F dxz 4.792 0 3 -3 6 + 3262 218 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 3 -3 7 + 3263 218 1 Fe 8 3 2 -2 2 F dxy 2.235 0 3 -3 8 + 3264 218 1 Fe 9 3 2 -1 2 F dyz 2.235 0 3 -3 9 + 3265 218 1 Fe 10 3 2 0 2 F dz2 2.235 0 3 -3 10 + 3266 218 1 Fe 11 3 2 1 2 F dxz 2.235 0 3 -3 11 + 3267 218 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 3 -3 12 + 3268 218 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 3 -3 13 + 3269 218 1 Fe 14 4 1 0 1 T Ppz 6.001 0 3 -3 14 + 3270 218 1 Fe 15 4 1 1 1 T Ppx 6.001 0 3 -3 15 + 3271 219 1 Fe 1 4 0 0 1 F s 6.001 1 3 -3 1 + 3272 219 1 Fe 2 4 0 0 2 F s 5.853 1 3 -3 2 + 3273 219 1 Fe 3 3 2 -2 1 F dxy 4.792 1 3 -3 3 + 3274 219 1 Fe 4 3 2 -1 1 F dyz 4.792 1 3 -3 4 + 3275 219 1 Fe 5 3 2 0 1 F dz2 4.792 1 3 -3 5 + 3276 219 1 Fe 6 3 2 1 1 F dxz 4.792 1 3 -3 6 + 3277 219 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 3 -3 7 + 3278 219 1 Fe 8 3 2 -2 2 F dxy 2.235 1 3 -3 8 + 3279 219 1 Fe 9 3 2 -1 2 F dyz 2.235 1 3 -3 9 + 3280 219 1 Fe 10 3 2 0 2 F dz2 2.235 1 3 -3 10 + 3281 219 1 Fe 11 3 2 1 2 F dxz 2.235 1 3 -3 11 + 3282 219 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 3 -3 12 + 3283 219 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 3 -3 13 + 3284 219 1 Fe 14 4 1 0 1 T Ppz 6.001 1 3 -3 14 + 3285 219 1 Fe 15 4 1 1 1 T Ppx 6.001 1 3 -3 15 + 3286 220 1 Fe 1 4 0 0 1 F s 6.001 2 3 -3 1 + 3287 220 1 Fe 2 4 0 0 2 F s 5.853 2 3 -3 2 + 3288 220 1 Fe 3 3 2 -2 1 F dxy 4.792 2 3 -3 3 + 3289 220 1 Fe 4 3 2 -1 1 F dyz 4.792 2 3 -3 4 + 3290 220 1 Fe 5 3 2 0 1 F dz2 4.792 2 3 -3 5 + 3291 220 1 Fe 6 3 2 1 1 F dxz 4.792 2 3 -3 6 + 3292 220 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 3 -3 7 + 3293 220 1 Fe 8 3 2 -2 2 F dxy 2.235 2 3 -3 8 + 3294 220 1 Fe 9 3 2 -1 2 F dyz 2.235 2 3 -3 9 + 3295 220 1 Fe 10 3 2 0 2 F dz2 2.235 2 3 -3 10 + 3296 220 1 Fe 11 3 2 1 2 F dxz 2.235 2 3 -3 11 + 3297 220 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 3 -3 12 + 3298 220 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 3 -3 13 + 3299 220 1 Fe 14 4 1 0 1 T Ppz 6.001 2 3 -3 14 + 3300 220 1 Fe 15 4 1 1 1 T Ppx 6.001 2 3 -3 15 + 3301 221 1 Fe 1 4 0 0 1 F s 6.001 3 3 -3 1 + 3302 221 1 Fe 2 4 0 0 2 F s 5.853 3 3 -3 2 + 3303 221 1 Fe 3 3 2 -2 1 F dxy 4.792 3 3 -3 3 + 3304 221 1 Fe 4 3 2 -1 1 F dyz 4.792 3 3 -3 4 + 3305 221 1 Fe 5 3 2 0 1 F dz2 4.792 3 3 -3 5 + 3306 221 1 Fe 6 3 2 1 1 F dxz 4.792 3 3 -3 6 + 3307 221 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 3 -3 7 + 3308 221 1 Fe 8 3 2 -2 2 F dxy 2.235 3 3 -3 8 + 3309 221 1 Fe 9 3 2 -1 2 F dyz 2.235 3 3 -3 9 + 3310 221 1 Fe 10 3 2 0 2 F dz2 2.235 3 3 -3 10 + 3311 221 1 Fe 11 3 2 1 2 F dxz 2.235 3 3 -3 11 + 3312 221 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 3 -3 12 + 3313 221 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 3 -3 13 + 3314 221 1 Fe 14 4 1 0 1 T Ppz 6.001 3 3 -3 14 + 3315 221 1 Fe 15 4 1 1 1 T Ppx 6.001 3 3 -3 15 + 3316 222 1 Fe 1 4 0 0 1 F s 6.001 -3 3 -3 1 + 3317 222 1 Fe 2 4 0 0 2 F s 5.853 -3 3 -3 2 + 3318 222 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 3 -3 3 + 3319 222 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 3 -3 4 + 3320 222 1 Fe 5 3 2 0 1 F dz2 4.792 -3 3 -3 5 + 3321 222 1 Fe 6 3 2 1 1 F dxz 4.792 -3 3 -3 6 + 3322 222 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 3 -3 7 + 3323 222 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 3 -3 8 + 3324 222 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 3 -3 9 + 3325 222 1 Fe 10 3 2 0 2 F dz2 2.235 -3 3 -3 10 + 3326 222 1 Fe 11 3 2 1 2 F dxz 2.235 -3 3 -3 11 + 3327 222 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 3 -3 12 + 3328 222 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 3 -3 13 + 3329 222 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 3 -3 14 + 3330 222 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 3 -3 15 + 3331 223 1 Fe 1 4 0 0 1 F s 6.001 -2 3 -3 1 + 3332 223 1 Fe 2 4 0 0 2 F s 5.853 -2 3 -3 2 + 3333 223 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 3 -3 3 + 3334 223 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 3 -3 4 + 3335 223 1 Fe 5 3 2 0 1 F dz2 4.792 -2 3 -3 5 + 3336 223 1 Fe 6 3 2 1 1 F dxz 4.792 -2 3 -3 6 + 3337 223 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 3 -3 7 + 3338 223 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 3 -3 8 + 3339 223 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 3 -3 9 + 3340 223 1 Fe 10 3 2 0 2 F dz2 2.235 -2 3 -3 10 + 3341 223 1 Fe 11 3 2 1 2 F dxz 2.235 -2 3 -3 11 + 3342 223 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 3 -3 12 + 3343 223 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 3 -3 13 + 3344 223 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 3 -3 14 + 3345 223 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 3 -3 15 + 3346 224 1 Fe 1 4 0 0 1 F s 6.001 -1 3 -3 1 + 3347 224 1 Fe 2 4 0 0 2 F s 5.853 -1 3 -3 2 + 3348 224 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 3 -3 3 + 3349 224 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 3 -3 4 + 3350 224 1 Fe 5 3 2 0 1 F dz2 4.792 -1 3 -3 5 + 3351 224 1 Fe 6 3 2 1 1 F dxz 4.792 -1 3 -3 6 + 3352 224 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 3 -3 7 + 3353 224 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 3 -3 8 + 3354 224 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 3 -3 9 + 3355 224 1 Fe 10 3 2 0 2 F dz2 2.235 -1 3 -3 10 + 3356 224 1 Fe 11 3 2 1 2 F dxz 2.235 -1 3 -3 11 + 3357 224 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 3 -3 12 + 3358 224 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 3 -3 13 + 3359 224 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 3 -3 14 + 3360 224 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 3 -3 15 + 3361 225 1 Fe 1 4 0 0 1 F s 6.001 0 -3 -3 1 + 3362 225 1 Fe 2 4 0 0 2 F s 5.853 0 -3 -3 2 + 3363 225 1 Fe 3 3 2 -2 1 F dxy 4.792 0 -3 -3 3 + 3364 225 1 Fe 4 3 2 -1 1 F dyz 4.792 0 -3 -3 4 + 3365 225 1 Fe 5 3 2 0 1 F dz2 4.792 0 -3 -3 5 + 3366 225 1 Fe 6 3 2 1 1 F dxz 4.792 0 -3 -3 6 + 3367 225 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 -3 -3 7 + 3368 225 1 Fe 8 3 2 -2 2 F dxy 2.235 0 -3 -3 8 + 3369 225 1 Fe 9 3 2 -1 2 F dyz 2.235 0 -3 -3 9 + 3370 225 1 Fe 10 3 2 0 2 F dz2 2.235 0 -3 -3 10 + 3371 225 1 Fe 11 3 2 1 2 F dxz 2.235 0 -3 -3 11 + 3372 225 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 -3 -3 12 + 3373 225 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 -3 -3 13 + 3374 225 1 Fe 14 4 1 0 1 T Ppz 6.001 0 -3 -3 14 + 3375 225 1 Fe 15 4 1 1 1 T Ppx 6.001 0 -3 -3 15 + 3376 226 1 Fe 1 4 0 0 1 F s 6.001 1 -3 -3 1 + 3377 226 1 Fe 2 4 0 0 2 F s 5.853 1 -3 -3 2 + 3378 226 1 Fe 3 3 2 -2 1 F dxy 4.792 1 -3 -3 3 + 3379 226 1 Fe 4 3 2 -1 1 F dyz 4.792 1 -3 -3 4 + 3380 226 1 Fe 5 3 2 0 1 F dz2 4.792 1 -3 -3 5 + 3381 226 1 Fe 6 3 2 1 1 F dxz 4.792 1 -3 -3 6 + 3382 226 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 -3 -3 7 + 3383 226 1 Fe 8 3 2 -2 2 F dxy 2.235 1 -3 -3 8 + 3384 226 1 Fe 9 3 2 -1 2 F dyz 2.235 1 -3 -3 9 + 3385 226 1 Fe 10 3 2 0 2 F dz2 2.235 1 -3 -3 10 + 3386 226 1 Fe 11 3 2 1 2 F dxz 2.235 1 -3 -3 11 + 3387 226 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 -3 -3 12 + 3388 226 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 -3 -3 13 + 3389 226 1 Fe 14 4 1 0 1 T Ppz 6.001 1 -3 -3 14 + 3390 226 1 Fe 15 4 1 1 1 T Ppx 6.001 1 -3 -3 15 + 3391 227 1 Fe 1 4 0 0 1 F s 6.001 2 -3 -3 1 + 3392 227 1 Fe 2 4 0 0 2 F s 5.853 2 -3 -3 2 + 3393 227 1 Fe 3 3 2 -2 1 F dxy 4.792 2 -3 -3 3 + 3394 227 1 Fe 4 3 2 -1 1 F dyz 4.792 2 -3 -3 4 + 3395 227 1 Fe 5 3 2 0 1 F dz2 4.792 2 -3 -3 5 + 3396 227 1 Fe 6 3 2 1 1 F dxz 4.792 2 -3 -3 6 + 3397 227 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 -3 -3 7 + 3398 227 1 Fe 8 3 2 -2 2 F dxy 2.235 2 -3 -3 8 + 3399 227 1 Fe 9 3 2 -1 2 F dyz 2.235 2 -3 -3 9 + 3400 227 1 Fe 10 3 2 0 2 F dz2 2.235 2 -3 -3 10 + 3401 227 1 Fe 11 3 2 1 2 F dxz 2.235 2 -3 -3 11 + 3402 227 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 -3 -3 12 + 3403 227 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 -3 -3 13 + 3404 227 1 Fe 14 4 1 0 1 T Ppz 6.001 2 -3 -3 14 + 3405 227 1 Fe 15 4 1 1 1 T Ppx 6.001 2 -3 -3 15 + 3406 228 1 Fe 1 4 0 0 1 F s 6.001 3 -3 -3 1 + 3407 228 1 Fe 2 4 0 0 2 F s 5.853 3 -3 -3 2 + 3408 228 1 Fe 3 3 2 -2 1 F dxy 4.792 3 -3 -3 3 + 3409 228 1 Fe 4 3 2 -1 1 F dyz 4.792 3 -3 -3 4 + 3410 228 1 Fe 5 3 2 0 1 F dz2 4.792 3 -3 -3 5 + 3411 228 1 Fe 6 3 2 1 1 F dxz 4.792 3 -3 -3 6 + 3412 228 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 -3 -3 7 + 3413 228 1 Fe 8 3 2 -2 2 F dxy 2.235 3 -3 -3 8 + 3414 228 1 Fe 9 3 2 -1 2 F dyz 2.235 3 -3 -3 9 + 3415 228 1 Fe 10 3 2 0 2 F dz2 2.235 3 -3 -3 10 + 3416 228 1 Fe 11 3 2 1 2 F dxz 2.235 3 -3 -3 11 + 3417 228 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 -3 -3 12 + 3418 228 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 -3 -3 13 + 3419 228 1 Fe 14 4 1 0 1 T Ppz 6.001 3 -3 -3 14 + 3420 228 1 Fe 15 4 1 1 1 T Ppx 6.001 3 -3 -3 15 + 3421 229 1 Fe 1 4 0 0 1 F s 6.001 -3 -3 -3 1 + 3422 229 1 Fe 2 4 0 0 2 F s 5.853 -3 -3 -3 2 + 3423 229 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 -3 -3 3 + 3424 229 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 -3 -3 4 + 3425 229 1 Fe 5 3 2 0 1 F dz2 4.792 -3 -3 -3 5 + 3426 229 1 Fe 6 3 2 1 1 F dxz 4.792 -3 -3 -3 6 + 3427 229 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 -3 -3 7 + 3428 229 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 -3 -3 8 + 3429 229 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 -3 -3 9 + 3430 229 1 Fe 10 3 2 0 2 F dz2 2.235 -3 -3 -3 10 + 3431 229 1 Fe 11 3 2 1 2 F dxz 2.235 -3 -3 -3 11 + 3432 229 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 -3 -3 12 + 3433 229 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 -3 -3 13 + 3434 229 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 -3 -3 14 + 3435 229 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 -3 -3 15 + 3436 230 1 Fe 1 4 0 0 1 F s 6.001 -2 -3 -3 1 + 3437 230 1 Fe 2 4 0 0 2 F s 5.853 -2 -3 -3 2 + 3438 230 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 -3 -3 3 + 3439 230 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 -3 -3 4 + 3440 230 1 Fe 5 3 2 0 1 F dz2 4.792 -2 -3 -3 5 + 3441 230 1 Fe 6 3 2 1 1 F dxz 4.792 -2 -3 -3 6 + 3442 230 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 -3 -3 7 + 3443 230 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 -3 -3 8 + 3444 230 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 -3 -3 9 + 3445 230 1 Fe 10 3 2 0 2 F dz2 2.235 -2 -3 -3 10 + 3446 230 1 Fe 11 3 2 1 2 F dxz 2.235 -2 -3 -3 11 + 3447 230 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 -3 -3 12 + 3448 230 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 -3 -3 13 + 3449 230 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 -3 -3 14 + 3450 230 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 -3 -3 15 + 3451 231 1 Fe 1 4 0 0 1 F s 6.001 -1 -3 -3 1 + 3452 231 1 Fe 2 4 0 0 2 F s 5.853 -1 -3 -3 2 + 3453 231 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 -3 -3 3 + 3454 231 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 -3 -3 4 + 3455 231 1 Fe 5 3 2 0 1 F dz2 4.792 -1 -3 -3 5 + 3456 231 1 Fe 6 3 2 1 1 F dxz 4.792 -1 -3 -3 6 + 3457 231 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 -3 -3 7 + 3458 231 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 -3 -3 8 + 3459 231 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 -3 -3 9 + 3460 231 1 Fe 10 3 2 0 2 F dz2 2.235 -1 -3 -3 10 + 3461 231 1 Fe 11 3 2 1 2 F dxz 2.235 -1 -3 -3 11 + 3462 231 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 -3 -3 12 + 3463 231 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 -3 -3 13 + 3464 231 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 -3 -3 14 + 3465 231 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 -3 -3 15 + 3466 232 1 Fe 1 4 0 0 1 F s 6.001 0 -2 -3 1 + 3467 232 1 Fe 2 4 0 0 2 F s 5.853 0 -2 -3 2 + 3468 232 1 Fe 3 3 2 -2 1 F dxy 4.792 0 -2 -3 3 + 3469 232 1 Fe 4 3 2 -1 1 F dyz 4.792 0 -2 -3 4 + 3470 232 1 Fe 5 3 2 0 1 F dz2 4.792 0 -2 -3 5 + 3471 232 1 Fe 6 3 2 1 1 F dxz 4.792 0 -2 -3 6 + 3472 232 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 -2 -3 7 + 3473 232 1 Fe 8 3 2 -2 2 F dxy 2.235 0 -2 -3 8 + 3474 232 1 Fe 9 3 2 -1 2 F dyz 2.235 0 -2 -3 9 + 3475 232 1 Fe 10 3 2 0 2 F dz2 2.235 0 -2 -3 10 + 3476 232 1 Fe 11 3 2 1 2 F dxz 2.235 0 -2 -3 11 + 3477 232 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 -2 -3 12 + 3478 232 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 -2 -3 13 + 3479 232 1 Fe 14 4 1 0 1 T Ppz 6.001 0 -2 -3 14 + 3480 232 1 Fe 15 4 1 1 1 T Ppx 6.001 0 -2 -3 15 + 3481 233 1 Fe 1 4 0 0 1 F s 6.001 1 -2 -3 1 + 3482 233 1 Fe 2 4 0 0 2 F s 5.853 1 -2 -3 2 + 3483 233 1 Fe 3 3 2 -2 1 F dxy 4.792 1 -2 -3 3 + 3484 233 1 Fe 4 3 2 -1 1 F dyz 4.792 1 -2 -3 4 + 3485 233 1 Fe 5 3 2 0 1 F dz2 4.792 1 -2 -3 5 + 3486 233 1 Fe 6 3 2 1 1 F dxz 4.792 1 -2 -3 6 + 3487 233 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 -2 -3 7 + 3488 233 1 Fe 8 3 2 -2 2 F dxy 2.235 1 -2 -3 8 + 3489 233 1 Fe 9 3 2 -1 2 F dyz 2.235 1 -2 -3 9 + 3490 233 1 Fe 10 3 2 0 2 F dz2 2.235 1 -2 -3 10 + 3491 233 1 Fe 11 3 2 1 2 F dxz 2.235 1 -2 -3 11 + 3492 233 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 -2 -3 12 + 3493 233 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 -2 -3 13 + 3494 233 1 Fe 14 4 1 0 1 T Ppz 6.001 1 -2 -3 14 + 3495 233 1 Fe 15 4 1 1 1 T Ppx 6.001 1 -2 -3 15 + 3496 234 1 Fe 1 4 0 0 1 F s 6.001 2 -2 -3 1 + 3497 234 1 Fe 2 4 0 0 2 F s 5.853 2 -2 -3 2 + 3498 234 1 Fe 3 3 2 -2 1 F dxy 4.792 2 -2 -3 3 + 3499 234 1 Fe 4 3 2 -1 1 F dyz 4.792 2 -2 -3 4 + 3500 234 1 Fe 5 3 2 0 1 F dz2 4.792 2 -2 -3 5 + 3501 234 1 Fe 6 3 2 1 1 F dxz 4.792 2 -2 -3 6 + 3502 234 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 -2 -3 7 + 3503 234 1 Fe 8 3 2 -2 2 F dxy 2.235 2 -2 -3 8 + 3504 234 1 Fe 9 3 2 -1 2 F dyz 2.235 2 -2 -3 9 + 3505 234 1 Fe 10 3 2 0 2 F dz2 2.235 2 -2 -3 10 + 3506 234 1 Fe 11 3 2 1 2 F dxz 2.235 2 -2 -3 11 + 3507 234 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 -2 -3 12 + 3508 234 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 -2 -3 13 + 3509 234 1 Fe 14 4 1 0 1 T Ppz 6.001 2 -2 -3 14 + 3510 234 1 Fe 15 4 1 1 1 T Ppx 6.001 2 -2 -3 15 + 3511 235 1 Fe 1 4 0 0 1 F s 6.001 3 -2 -3 1 + 3512 235 1 Fe 2 4 0 0 2 F s 5.853 3 -2 -3 2 + 3513 235 1 Fe 3 3 2 -2 1 F dxy 4.792 3 -2 -3 3 + 3514 235 1 Fe 4 3 2 -1 1 F dyz 4.792 3 -2 -3 4 + 3515 235 1 Fe 5 3 2 0 1 F dz2 4.792 3 -2 -3 5 + 3516 235 1 Fe 6 3 2 1 1 F dxz 4.792 3 -2 -3 6 + 3517 235 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 -2 -3 7 + 3518 235 1 Fe 8 3 2 -2 2 F dxy 2.235 3 -2 -3 8 + 3519 235 1 Fe 9 3 2 -1 2 F dyz 2.235 3 -2 -3 9 + 3520 235 1 Fe 10 3 2 0 2 F dz2 2.235 3 -2 -3 10 + 3521 235 1 Fe 11 3 2 1 2 F dxz 2.235 3 -2 -3 11 + 3522 235 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 -2 -3 12 + 3523 235 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 -2 -3 13 + 3524 235 1 Fe 14 4 1 0 1 T Ppz 6.001 3 -2 -3 14 + 3525 235 1 Fe 15 4 1 1 1 T Ppx 6.001 3 -2 -3 15 + 3526 236 1 Fe 1 4 0 0 1 F s 6.001 -3 -2 -3 1 + 3527 236 1 Fe 2 4 0 0 2 F s 5.853 -3 -2 -3 2 + 3528 236 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 -2 -3 3 + 3529 236 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 -2 -3 4 + 3530 236 1 Fe 5 3 2 0 1 F dz2 4.792 -3 -2 -3 5 + 3531 236 1 Fe 6 3 2 1 1 F dxz 4.792 -3 -2 -3 6 + 3532 236 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 -2 -3 7 + 3533 236 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 -2 -3 8 + 3534 236 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 -2 -3 9 + 3535 236 1 Fe 10 3 2 0 2 F dz2 2.235 -3 -2 -3 10 + 3536 236 1 Fe 11 3 2 1 2 F dxz 2.235 -3 -2 -3 11 + 3537 236 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 -2 -3 12 + 3538 236 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 -2 -3 13 + 3539 236 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 -2 -3 14 + 3540 236 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 -2 -3 15 + 3541 237 1 Fe 1 4 0 0 1 F s 6.001 -2 -2 -3 1 + 3542 237 1 Fe 2 4 0 0 2 F s 5.853 -2 -2 -3 2 + 3543 237 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 -2 -3 3 + 3544 237 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 -2 -3 4 + 3545 237 1 Fe 5 3 2 0 1 F dz2 4.792 -2 -2 -3 5 + 3546 237 1 Fe 6 3 2 1 1 F dxz 4.792 -2 -2 -3 6 + 3547 237 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 -2 -3 7 + 3548 237 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 -2 -3 8 + 3549 237 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 -2 -3 9 + 3550 237 1 Fe 10 3 2 0 2 F dz2 2.235 -2 -2 -3 10 + 3551 237 1 Fe 11 3 2 1 2 F dxz 2.235 -2 -2 -3 11 + 3552 237 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 -2 -3 12 + 3553 237 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 -2 -3 13 + 3554 237 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 -2 -3 14 + 3555 237 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 -2 -3 15 + 3556 238 1 Fe 1 4 0 0 1 F s 6.001 -1 -2 -3 1 + 3557 238 1 Fe 2 4 0 0 2 F s 5.853 -1 -2 -3 2 + 3558 238 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 -2 -3 3 + 3559 238 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 -2 -3 4 + 3560 238 1 Fe 5 3 2 0 1 F dz2 4.792 -1 -2 -3 5 + 3561 238 1 Fe 6 3 2 1 1 F dxz 4.792 -1 -2 -3 6 + 3562 238 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 -2 -3 7 + 3563 238 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 -2 -3 8 + 3564 238 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 -2 -3 9 + 3565 238 1 Fe 10 3 2 0 2 F dz2 2.235 -1 -2 -3 10 + 3566 238 1 Fe 11 3 2 1 2 F dxz 2.235 -1 -2 -3 11 + 3567 238 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 -2 -3 12 + 3568 238 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 -2 -3 13 + 3569 238 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 -2 -3 14 + 3570 238 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 -2 -3 15 + 3571 239 1 Fe 1 4 0 0 1 F s 6.001 0 -1 -3 1 + 3572 239 1 Fe 2 4 0 0 2 F s 5.853 0 -1 -3 2 + 3573 239 1 Fe 3 3 2 -2 1 F dxy 4.792 0 -1 -3 3 + 3574 239 1 Fe 4 3 2 -1 1 F dyz 4.792 0 -1 -3 4 + 3575 239 1 Fe 5 3 2 0 1 F dz2 4.792 0 -1 -3 5 + 3576 239 1 Fe 6 3 2 1 1 F dxz 4.792 0 -1 -3 6 + 3577 239 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 -1 -3 7 + 3578 239 1 Fe 8 3 2 -2 2 F dxy 2.235 0 -1 -3 8 + 3579 239 1 Fe 9 3 2 -1 2 F dyz 2.235 0 -1 -3 9 + 3580 239 1 Fe 10 3 2 0 2 F dz2 2.235 0 -1 -3 10 + 3581 239 1 Fe 11 3 2 1 2 F dxz 2.235 0 -1 -3 11 + 3582 239 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 -1 -3 12 + 3583 239 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 -1 -3 13 + 3584 239 1 Fe 14 4 1 0 1 T Ppz 6.001 0 -1 -3 14 + 3585 239 1 Fe 15 4 1 1 1 T Ppx 6.001 0 -1 -3 15 + 3586 240 1 Fe 1 4 0 0 1 F s 6.001 1 -1 -3 1 + 3587 240 1 Fe 2 4 0 0 2 F s 5.853 1 -1 -3 2 + 3588 240 1 Fe 3 3 2 -2 1 F dxy 4.792 1 -1 -3 3 + 3589 240 1 Fe 4 3 2 -1 1 F dyz 4.792 1 -1 -3 4 + 3590 240 1 Fe 5 3 2 0 1 F dz2 4.792 1 -1 -3 5 + 3591 240 1 Fe 6 3 2 1 1 F dxz 4.792 1 -1 -3 6 + 3592 240 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 -1 -3 7 + 3593 240 1 Fe 8 3 2 -2 2 F dxy 2.235 1 -1 -3 8 + 3594 240 1 Fe 9 3 2 -1 2 F dyz 2.235 1 -1 -3 9 + 3595 240 1 Fe 10 3 2 0 2 F dz2 2.235 1 -1 -3 10 + 3596 240 1 Fe 11 3 2 1 2 F dxz 2.235 1 -1 -3 11 + 3597 240 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 -1 -3 12 + 3598 240 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 -1 -3 13 + 3599 240 1 Fe 14 4 1 0 1 T Ppz 6.001 1 -1 -3 14 + 3600 240 1 Fe 15 4 1 1 1 T Ppx 6.001 1 -1 -3 15 + 3601 241 1 Fe 1 4 0 0 1 F s 6.001 2 -1 -3 1 + 3602 241 1 Fe 2 4 0 0 2 F s 5.853 2 -1 -3 2 + 3603 241 1 Fe 3 3 2 -2 1 F dxy 4.792 2 -1 -3 3 + 3604 241 1 Fe 4 3 2 -1 1 F dyz 4.792 2 -1 -3 4 + 3605 241 1 Fe 5 3 2 0 1 F dz2 4.792 2 -1 -3 5 + 3606 241 1 Fe 6 3 2 1 1 F dxz 4.792 2 -1 -3 6 + 3607 241 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 -1 -3 7 + 3608 241 1 Fe 8 3 2 -2 2 F dxy 2.235 2 -1 -3 8 + 3609 241 1 Fe 9 3 2 -1 2 F dyz 2.235 2 -1 -3 9 + 3610 241 1 Fe 10 3 2 0 2 F dz2 2.235 2 -1 -3 10 + 3611 241 1 Fe 11 3 2 1 2 F dxz 2.235 2 -1 -3 11 + 3612 241 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 -1 -3 12 + 3613 241 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 -1 -3 13 + 3614 241 1 Fe 14 4 1 0 1 T Ppz 6.001 2 -1 -3 14 + 3615 241 1 Fe 15 4 1 1 1 T Ppx 6.001 2 -1 -3 15 + 3616 242 1 Fe 1 4 0 0 1 F s 6.001 3 -1 -3 1 + 3617 242 1 Fe 2 4 0 0 2 F s 5.853 3 -1 -3 2 + 3618 242 1 Fe 3 3 2 -2 1 F dxy 4.792 3 -1 -3 3 + 3619 242 1 Fe 4 3 2 -1 1 F dyz 4.792 3 -1 -3 4 + 3620 242 1 Fe 5 3 2 0 1 F dz2 4.792 3 -1 -3 5 + 3621 242 1 Fe 6 3 2 1 1 F dxz 4.792 3 -1 -3 6 + 3622 242 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 -1 -3 7 + 3623 242 1 Fe 8 3 2 -2 2 F dxy 2.235 3 -1 -3 8 + 3624 242 1 Fe 9 3 2 -1 2 F dyz 2.235 3 -1 -3 9 + 3625 242 1 Fe 10 3 2 0 2 F dz2 2.235 3 -1 -3 10 + 3626 242 1 Fe 11 3 2 1 2 F dxz 2.235 3 -1 -3 11 + 3627 242 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 -1 -3 12 + 3628 242 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 -1 -3 13 + 3629 242 1 Fe 14 4 1 0 1 T Ppz 6.001 3 -1 -3 14 + 3630 242 1 Fe 15 4 1 1 1 T Ppx 6.001 3 -1 -3 15 + 3631 243 1 Fe 1 4 0 0 1 F s 6.001 -3 -1 -3 1 + 3632 243 1 Fe 2 4 0 0 2 F s 5.853 -3 -1 -3 2 + 3633 243 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 -1 -3 3 + 3634 243 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 -1 -3 4 + 3635 243 1 Fe 5 3 2 0 1 F dz2 4.792 -3 -1 -3 5 + 3636 243 1 Fe 6 3 2 1 1 F dxz 4.792 -3 -1 -3 6 + 3637 243 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 -1 -3 7 + 3638 243 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 -1 -3 8 + 3639 243 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 -1 -3 9 + 3640 243 1 Fe 10 3 2 0 2 F dz2 2.235 -3 -1 -3 10 + 3641 243 1 Fe 11 3 2 1 2 F dxz 2.235 -3 -1 -3 11 + 3642 243 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 -1 -3 12 + 3643 243 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 -1 -3 13 + 3644 243 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 -1 -3 14 + 3645 243 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 -1 -3 15 + 3646 244 1 Fe 1 4 0 0 1 F s 6.001 -2 -1 -3 1 + 3647 244 1 Fe 2 4 0 0 2 F s 5.853 -2 -1 -3 2 + 3648 244 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 -1 -3 3 + 3649 244 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 -1 -3 4 + 3650 244 1 Fe 5 3 2 0 1 F dz2 4.792 -2 -1 -3 5 + 3651 244 1 Fe 6 3 2 1 1 F dxz 4.792 -2 -1 -3 6 + 3652 244 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 -1 -3 7 + 3653 244 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 -1 -3 8 + 3654 244 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 -1 -3 9 + 3655 244 1 Fe 10 3 2 0 2 F dz2 2.235 -2 -1 -3 10 + 3656 244 1 Fe 11 3 2 1 2 F dxz 2.235 -2 -1 -3 11 + 3657 244 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 -1 -3 12 + 3658 244 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 -1 -3 13 + 3659 244 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 -1 -3 14 + 3660 244 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 -1 -3 15 + 3661 245 1 Fe 1 4 0 0 1 F s 6.001 -1 -1 -3 1 + 3662 245 1 Fe 2 4 0 0 2 F s 5.853 -1 -1 -3 2 + 3663 245 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 -1 -3 3 + 3664 245 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 -1 -3 4 + 3665 245 1 Fe 5 3 2 0 1 F dz2 4.792 -1 -1 -3 5 + 3666 245 1 Fe 6 3 2 1 1 F dxz 4.792 -1 -1 -3 6 + 3667 245 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 -1 -3 7 + 3668 245 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 -1 -3 8 + 3669 245 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 -1 -3 9 + 3670 245 1 Fe 10 3 2 0 2 F dz2 2.235 -1 -1 -3 10 + 3671 245 1 Fe 11 3 2 1 2 F dxz 2.235 -1 -1 -3 11 + 3672 245 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 -1 -3 12 + 3673 245 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 -1 -3 13 + 3674 245 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 -1 -3 14 + 3675 245 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 -1 -3 15 + 3676 246 1 Fe 1 4 0 0 1 F s 6.001 0 0 -2 1 + 3677 246 1 Fe 2 4 0 0 2 F s 5.853 0 0 -2 2 + 3678 246 1 Fe 3 3 2 -2 1 F dxy 4.792 0 0 -2 3 + 3679 246 1 Fe 4 3 2 -1 1 F dyz 4.792 0 0 -2 4 + 3680 246 1 Fe 5 3 2 0 1 F dz2 4.792 0 0 -2 5 + 3681 246 1 Fe 6 3 2 1 1 F dxz 4.792 0 0 -2 6 + 3682 246 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 0 -2 7 + 3683 246 1 Fe 8 3 2 -2 2 F dxy 2.235 0 0 -2 8 + 3684 246 1 Fe 9 3 2 -1 2 F dyz 2.235 0 0 -2 9 + 3685 246 1 Fe 10 3 2 0 2 F dz2 2.235 0 0 -2 10 + 3686 246 1 Fe 11 3 2 1 2 F dxz 2.235 0 0 -2 11 + 3687 246 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 0 -2 12 + 3688 246 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 0 -2 13 + 3689 246 1 Fe 14 4 1 0 1 T Ppz 6.001 0 0 -2 14 + 3690 246 1 Fe 15 4 1 1 1 T Ppx 6.001 0 0 -2 15 + 3691 247 1 Fe 1 4 0 0 1 F s 6.001 1 0 -2 1 + 3692 247 1 Fe 2 4 0 0 2 F s 5.853 1 0 -2 2 + 3693 247 1 Fe 3 3 2 -2 1 F dxy 4.792 1 0 -2 3 + 3694 247 1 Fe 4 3 2 -1 1 F dyz 4.792 1 0 -2 4 + 3695 247 1 Fe 5 3 2 0 1 F dz2 4.792 1 0 -2 5 + 3696 247 1 Fe 6 3 2 1 1 F dxz 4.792 1 0 -2 6 + 3697 247 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 0 -2 7 + 3698 247 1 Fe 8 3 2 -2 2 F dxy 2.235 1 0 -2 8 + 3699 247 1 Fe 9 3 2 -1 2 F dyz 2.235 1 0 -2 9 + 3700 247 1 Fe 10 3 2 0 2 F dz2 2.235 1 0 -2 10 + 3701 247 1 Fe 11 3 2 1 2 F dxz 2.235 1 0 -2 11 + 3702 247 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 0 -2 12 + 3703 247 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 0 -2 13 + 3704 247 1 Fe 14 4 1 0 1 T Ppz 6.001 1 0 -2 14 + 3705 247 1 Fe 15 4 1 1 1 T Ppx 6.001 1 0 -2 15 + 3706 248 1 Fe 1 4 0 0 1 F s 6.001 2 0 -2 1 + 3707 248 1 Fe 2 4 0 0 2 F s 5.853 2 0 -2 2 + 3708 248 1 Fe 3 3 2 -2 1 F dxy 4.792 2 0 -2 3 + 3709 248 1 Fe 4 3 2 -1 1 F dyz 4.792 2 0 -2 4 + 3710 248 1 Fe 5 3 2 0 1 F dz2 4.792 2 0 -2 5 + 3711 248 1 Fe 6 3 2 1 1 F dxz 4.792 2 0 -2 6 + 3712 248 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 0 -2 7 + 3713 248 1 Fe 8 3 2 -2 2 F dxy 2.235 2 0 -2 8 + 3714 248 1 Fe 9 3 2 -1 2 F dyz 2.235 2 0 -2 9 + 3715 248 1 Fe 10 3 2 0 2 F dz2 2.235 2 0 -2 10 + 3716 248 1 Fe 11 3 2 1 2 F dxz 2.235 2 0 -2 11 + 3717 248 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 0 -2 12 + 3718 248 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 0 -2 13 + 3719 248 1 Fe 14 4 1 0 1 T Ppz 6.001 2 0 -2 14 + 3720 248 1 Fe 15 4 1 1 1 T Ppx 6.001 2 0 -2 15 + 3721 249 1 Fe 1 4 0 0 1 F s 6.001 3 0 -2 1 + 3722 249 1 Fe 2 4 0 0 2 F s 5.853 3 0 -2 2 + 3723 249 1 Fe 3 3 2 -2 1 F dxy 4.792 3 0 -2 3 + 3724 249 1 Fe 4 3 2 -1 1 F dyz 4.792 3 0 -2 4 + 3725 249 1 Fe 5 3 2 0 1 F dz2 4.792 3 0 -2 5 + 3726 249 1 Fe 6 3 2 1 1 F dxz 4.792 3 0 -2 6 + 3727 249 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 0 -2 7 + 3728 249 1 Fe 8 3 2 -2 2 F dxy 2.235 3 0 -2 8 + 3729 249 1 Fe 9 3 2 -1 2 F dyz 2.235 3 0 -2 9 + 3730 249 1 Fe 10 3 2 0 2 F dz2 2.235 3 0 -2 10 + 3731 249 1 Fe 11 3 2 1 2 F dxz 2.235 3 0 -2 11 + 3732 249 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 0 -2 12 + 3733 249 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 0 -2 13 + 3734 249 1 Fe 14 4 1 0 1 T Ppz 6.001 3 0 -2 14 + 3735 249 1 Fe 15 4 1 1 1 T Ppx 6.001 3 0 -2 15 + 3736 250 1 Fe 1 4 0 0 1 F s 6.001 -3 0 -2 1 + 3737 250 1 Fe 2 4 0 0 2 F s 5.853 -3 0 -2 2 + 3738 250 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 0 -2 3 + 3739 250 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 0 -2 4 + 3740 250 1 Fe 5 3 2 0 1 F dz2 4.792 -3 0 -2 5 + 3741 250 1 Fe 6 3 2 1 1 F dxz 4.792 -3 0 -2 6 + 3742 250 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 0 -2 7 + 3743 250 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 0 -2 8 + 3744 250 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 0 -2 9 + 3745 250 1 Fe 10 3 2 0 2 F dz2 2.235 -3 0 -2 10 + 3746 250 1 Fe 11 3 2 1 2 F dxz 2.235 -3 0 -2 11 + 3747 250 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 0 -2 12 + 3748 250 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 0 -2 13 + 3749 250 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 0 -2 14 + 3750 250 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 0 -2 15 + 3751 251 1 Fe 1 4 0 0 1 F s 6.001 -2 0 -2 1 + 3752 251 1 Fe 2 4 0 0 2 F s 5.853 -2 0 -2 2 + 3753 251 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 0 -2 3 + 3754 251 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 0 -2 4 + 3755 251 1 Fe 5 3 2 0 1 F dz2 4.792 -2 0 -2 5 + 3756 251 1 Fe 6 3 2 1 1 F dxz 4.792 -2 0 -2 6 + 3757 251 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 0 -2 7 + 3758 251 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 0 -2 8 + 3759 251 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 0 -2 9 + 3760 251 1 Fe 10 3 2 0 2 F dz2 2.235 -2 0 -2 10 + 3761 251 1 Fe 11 3 2 1 2 F dxz 2.235 -2 0 -2 11 + 3762 251 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 0 -2 12 + 3763 251 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 0 -2 13 + 3764 251 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 0 -2 14 + 3765 251 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 0 -2 15 + 3766 252 1 Fe 1 4 0 0 1 F s 6.001 -1 0 -2 1 + 3767 252 1 Fe 2 4 0 0 2 F s 5.853 -1 0 -2 2 + 3768 252 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 0 -2 3 + 3769 252 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 0 -2 4 + 3770 252 1 Fe 5 3 2 0 1 F dz2 4.792 -1 0 -2 5 + 3771 252 1 Fe 6 3 2 1 1 F dxz 4.792 -1 0 -2 6 + 3772 252 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 0 -2 7 + 3773 252 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 0 -2 8 + 3774 252 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 0 -2 9 + 3775 252 1 Fe 10 3 2 0 2 F dz2 2.235 -1 0 -2 10 + 3776 252 1 Fe 11 3 2 1 2 F dxz 2.235 -1 0 -2 11 + 3777 252 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 0 -2 12 + 3778 252 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 0 -2 13 + 3779 252 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 0 -2 14 + 3780 252 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 0 -2 15 + 3781 253 1 Fe 1 4 0 0 1 F s 6.001 0 1 -2 1 + 3782 253 1 Fe 2 4 0 0 2 F s 5.853 0 1 -2 2 + 3783 253 1 Fe 3 3 2 -2 1 F dxy 4.792 0 1 -2 3 + 3784 253 1 Fe 4 3 2 -1 1 F dyz 4.792 0 1 -2 4 + 3785 253 1 Fe 5 3 2 0 1 F dz2 4.792 0 1 -2 5 + 3786 253 1 Fe 6 3 2 1 1 F dxz 4.792 0 1 -2 6 + 3787 253 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 1 -2 7 + 3788 253 1 Fe 8 3 2 -2 2 F dxy 2.235 0 1 -2 8 + 3789 253 1 Fe 9 3 2 -1 2 F dyz 2.235 0 1 -2 9 + 3790 253 1 Fe 10 3 2 0 2 F dz2 2.235 0 1 -2 10 + 3791 253 1 Fe 11 3 2 1 2 F dxz 2.235 0 1 -2 11 + 3792 253 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 1 -2 12 + 3793 253 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 1 -2 13 + 3794 253 1 Fe 14 4 1 0 1 T Ppz 6.001 0 1 -2 14 + 3795 253 1 Fe 15 4 1 1 1 T Ppx 6.001 0 1 -2 15 + 3796 254 1 Fe 1 4 0 0 1 F s 6.001 1 1 -2 1 + 3797 254 1 Fe 2 4 0 0 2 F s 5.853 1 1 -2 2 + 3798 254 1 Fe 3 3 2 -2 1 F dxy 4.792 1 1 -2 3 + 3799 254 1 Fe 4 3 2 -1 1 F dyz 4.792 1 1 -2 4 + 3800 254 1 Fe 5 3 2 0 1 F dz2 4.792 1 1 -2 5 + 3801 254 1 Fe 6 3 2 1 1 F dxz 4.792 1 1 -2 6 + 3802 254 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 1 -2 7 + 3803 254 1 Fe 8 3 2 -2 2 F dxy 2.235 1 1 -2 8 + 3804 254 1 Fe 9 3 2 -1 2 F dyz 2.235 1 1 -2 9 + 3805 254 1 Fe 10 3 2 0 2 F dz2 2.235 1 1 -2 10 + 3806 254 1 Fe 11 3 2 1 2 F dxz 2.235 1 1 -2 11 + 3807 254 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 1 -2 12 + 3808 254 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 1 -2 13 + 3809 254 1 Fe 14 4 1 0 1 T Ppz 6.001 1 1 -2 14 + 3810 254 1 Fe 15 4 1 1 1 T Ppx 6.001 1 1 -2 15 + 3811 255 1 Fe 1 4 0 0 1 F s 6.001 2 1 -2 1 + 3812 255 1 Fe 2 4 0 0 2 F s 5.853 2 1 -2 2 + 3813 255 1 Fe 3 3 2 -2 1 F dxy 4.792 2 1 -2 3 + 3814 255 1 Fe 4 3 2 -1 1 F dyz 4.792 2 1 -2 4 + 3815 255 1 Fe 5 3 2 0 1 F dz2 4.792 2 1 -2 5 + 3816 255 1 Fe 6 3 2 1 1 F dxz 4.792 2 1 -2 6 + 3817 255 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 1 -2 7 + 3818 255 1 Fe 8 3 2 -2 2 F dxy 2.235 2 1 -2 8 + 3819 255 1 Fe 9 3 2 -1 2 F dyz 2.235 2 1 -2 9 + 3820 255 1 Fe 10 3 2 0 2 F dz2 2.235 2 1 -2 10 + 3821 255 1 Fe 11 3 2 1 2 F dxz 2.235 2 1 -2 11 + 3822 255 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 1 -2 12 + 3823 255 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 1 -2 13 + 3824 255 1 Fe 14 4 1 0 1 T Ppz 6.001 2 1 -2 14 + 3825 255 1 Fe 15 4 1 1 1 T Ppx 6.001 2 1 -2 15 + 3826 256 1 Fe 1 4 0 0 1 F s 6.001 3 1 -2 1 + 3827 256 1 Fe 2 4 0 0 2 F s 5.853 3 1 -2 2 + 3828 256 1 Fe 3 3 2 -2 1 F dxy 4.792 3 1 -2 3 + 3829 256 1 Fe 4 3 2 -1 1 F dyz 4.792 3 1 -2 4 + 3830 256 1 Fe 5 3 2 0 1 F dz2 4.792 3 1 -2 5 + 3831 256 1 Fe 6 3 2 1 1 F dxz 4.792 3 1 -2 6 + 3832 256 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 1 -2 7 + 3833 256 1 Fe 8 3 2 -2 2 F dxy 2.235 3 1 -2 8 + 3834 256 1 Fe 9 3 2 -1 2 F dyz 2.235 3 1 -2 9 + 3835 256 1 Fe 10 3 2 0 2 F dz2 2.235 3 1 -2 10 + 3836 256 1 Fe 11 3 2 1 2 F dxz 2.235 3 1 -2 11 + 3837 256 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 1 -2 12 + 3838 256 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 1 -2 13 + 3839 256 1 Fe 14 4 1 0 1 T Ppz 6.001 3 1 -2 14 + 3840 256 1 Fe 15 4 1 1 1 T Ppx 6.001 3 1 -2 15 + 3841 257 1 Fe 1 4 0 0 1 F s 6.001 -3 1 -2 1 + 3842 257 1 Fe 2 4 0 0 2 F s 5.853 -3 1 -2 2 + 3843 257 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 1 -2 3 + 3844 257 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 1 -2 4 + 3845 257 1 Fe 5 3 2 0 1 F dz2 4.792 -3 1 -2 5 + 3846 257 1 Fe 6 3 2 1 1 F dxz 4.792 -3 1 -2 6 + 3847 257 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 1 -2 7 + 3848 257 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 1 -2 8 + 3849 257 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 1 -2 9 + 3850 257 1 Fe 10 3 2 0 2 F dz2 2.235 -3 1 -2 10 + 3851 257 1 Fe 11 3 2 1 2 F dxz 2.235 -3 1 -2 11 + 3852 257 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 1 -2 12 + 3853 257 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 1 -2 13 + 3854 257 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 1 -2 14 + 3855 257 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 1 -2 15 + 3856 258 1 Fe 1 4 0 0 1 F s 6.001 -2 1 -2 1 + 3857 258 1 Fe 2 4 0 0 2 F s 5.853 -2 1 -2 2 + 3858 258 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 1 -2 3 + 3859 258 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 1 -2 4 + 3860 258 1 Fe 5 3 2 0 1 F dz2 4.792 -2 1 -2 5 + 3861 258 1 Fe 6 3 2 1 1 F dxz 4.792 -2 1 -2 6 + 3862 258 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 1 -2 7 + 3863 258 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 1 -2 8 + 3864 258 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 1 -2 9 + 3865 258 1 Fe 10 3 2 0 2 F dz2 2.235 -2 1 -2 10 + 3866 258 1 Fe 11 3 2 1 2 F dxz 2.235 -2 1 -2 11 + 3867 258 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 1 -2 12 + 3868 258 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 1 -2 13 + 3869 258 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 1 -2 14 + 3870 258 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 1 -2 15 + 3871 259 1 Fe 1 4 0 0 1 F s 6.001 -1 1 -2 1 + 3872 259 1 Fe 2 4 0 0 2 F s 5.853 -1 1 -2 2 + 3873 259 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 1 -2 3 + 3874 259 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 1 -2 4 + 3875 259 1 Fe 5 3 2 0 1 F dz2 4.792 -1 1 -2 5 + 3876 259 1 Fe 6 3 2 1 1 F dxz 4.792 -1 1 -2 6 + 3877 259 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 1 -2 7 + 3878 259 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 1 -2 8 + 3879 259 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 1 -2 9 + 3880 259 1 Fe 10 3 2 0 2 F dz2 2.235 -1 1 -2 10 + 3881 259 1 Fe 11 3 2 1 2 F dxz 2.235 -1 1 -2 11 + 3882 259 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 1 -2 12 + 3883 259 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 1 -2 13 + 3884 259 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 1 -2 14 + 3885 259 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 1 -2 15 + 3886 260 1 Fe 1 4 0 0 1 F s 6.001 0 2 -2 1 + 3887 260 1 Fe 2 4 0 0 2 F s 5.853 0 2 -2 2 + 3888 260 1 Fe 3 3 2 -2 1 F dxy 4.792 0 2 -2 3 + 3889 260 1 Fe 4 3 2 -1 1 F dyz 4.792 0 2 -2 4 + 3890 260 1 Fe 5 3 2 0 1 F dz2 4.792 0 2 -2 5 + 3891 260 1 Fe 6 3 2 1 1 F dxz 4.792 0 2 -2 6 + 3892 260 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 2 -2 7 + 3893 260 1 Fe 8 3 2 -2 2 F dxy 2.235 0 2 -2 8 + 3894 260 1 Fe 9 3 2 -1 2 F dyz 2.235 0 2 -2 9 + 3895 260 1 Fe 10 3 2 0 2 F dz2 2.235 0 2 -2 10 + 3896 260 1 Fe 11 3 2 1 2 F dxz 2.235 0 2 -2 11 + 3897 260 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 2 -2 12 + 3898 260 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 2 -2 13 + 3899 260 1 Fe 14 4 1 0 1 T Ppz 6.001 0 2 -2 14 + 3900 260 1 Fe 15 4 1 1 1 T Ppx 6.001 0 2 -2 15 + 3901 261 1 Fe 1 4 0 0 1 F s 6.001 1 2 -2 1 + 3902 261 1 Fe 2 4 0 0 2 F s 5.853 1 2 -2 2 + 3903 261 1 Fe 3 3 2 -2 1 F dxy 4.792 1 2 -2 3 + 3904 261 1 Fe 4 3 2 -1 1 F dyz 4.792 1 2 -2 4 + 3905 261 1 Fe 5 3 2 0 1 F dz2 4.792 1 2 -2 5 + 3906 261 1 Fe 6 3 2 1 1 F dxz 4.792 1 2 -2 6 + 3907 261 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 2 -2 7 + 3908 261 1 Fe 8 3 2 -2 2 F dxy 2.235 1 2 -2 8 + 3909 261 1 Fe 9 3 2 -1 2 F dyz 2.235 1 2 -2 9 + 3910 261 1 Fe 10 3 2 0 2 F dz2 2.235 1 2 -2 10 + 3911 261 1 Fe 11 3 2 1 2 F dxz 2.235 1 2 -2 11 + 3912 261 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 2 -2 12 + 3913 261 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 2 -2 13 + 3914 261 1 Fe 14 4 1 0 1 T Ppz 6.001 1 2 -2 14 + 3915 261 1 Fe 15 4 1 1 1 T Ppx 6.001 1 2 -2 15 + 3916 262 1 Fe 1 4 0 0 1 F s 6.001 2 2 -2 1 + 3917 262 1 Fe 2 4 0 0 2 F s 5.853 2 2 -2 2 + 3918 262 1 Fe 3 3 2 -2 1 F dxy 4.792 2 2 -2 3 + 3919 262 1 Fe 4 3 2 -1 1 F dyz 4.792 2 2 -2 4 + 3920 262 1 Fe 5 3 2 0 1 F dz2 4.792 2 2 -2 5 + 3921 262 1 Fe 6 3 2 1 1 F dxz 4.792 2 2 -2 6 + 3922 262 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 2 -2 7 + 3923 262 1 Fe 8 3 2 -2 2 F dxy 2.235 2 2 -2 8 + 3924 262 1 Fe 9 3 2 -1 2 F dyz 2.235 2 2 -2 9 + 3925 262 1 Fe 10 3 2 0 2 F dz2 2.235 2 2 -2 10 + 3926 262 1 Fe 11 3 2 1 2 F dxz 2.235 2 2 -2 11 + 3927 262 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 2 -2 12 + 3928 262 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 2 -2 13 + 3929 262 1 Fe 14 4 1 0 1 T Ppz 6.001 2 2 -2 14 + 3930 262 1 Fe 15 4 1 1 1 T Ppx 6.001 2 2 -2 15 + 3931 263 1 Fe 1 4 0 0 1 F s 6.001 3 2 -2 1 + 3932 263 1 Fe 2 4 0 0 2 F s 5.853 3 2 -2 2 + 3933 263 1 Fe 3 3 2 -2 1 F dxy 4.792 3 2 -2 3 + 3934 263 1 Fe 4 3 2 -1 1 F dyz 4.792 3 2 -2 4 + 3935 263 1 Fe 5 3 2 0 1 F dz2 4.792 3 2 -2 5 + 3936 263 1 Fe 6 3 2 1 1 F dxz 4.792 3 2 -2 6 + 3937 263 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 2 -2 7 + 3938 263 1 Fe 8 3 2 -2 2 F dxy 2.235 3 2 -2 8 + 3939 263 1 Fe 9 3 2 -1 2 F dyz 2.235 3 2 -2 9 + 3940 263 1 Fe 10 3 2 0 2 F dz2 2.235 3 2 -2 10 + 3941 263 1 Fe 11 3 2 1 2 F dxz 2.235 3 2 -2 11 + 3942 263 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 2 -2 12 + 3943 263 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 2 -2 13 + 3944 263 1 Fe 14 4 1 0 1 T Ppz 6.001 3 2 -2 14 + 3945 263 1 Fe 15 4 1 1 1 T Ppx 6.001 3 2 -2 15 + 3946 264 1 Fe 1 4 0 0 1 F s 6.001 -3 2 -2 1 + 3947 264 1 Fe 2 4 0 0 2 F s 5.853 -3 2 -2 2 + 3948 264 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 2 -2 3 + 3949 264 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 2 -2 4 + 3950 264 1 Fe 5 3 2 0 1 F dz2 4.792 -3 2 -2 5 + 3951 264 1 Fe 6 3 2 1 1 F dxz 4.792 -3 2 -2 6 + 3952 264 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 2 -2 7 + 3953 264 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 2 -2 8 + 3954 264 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 2 -2 9 + 3955 264 1 Fe 10 3 2 0 2 F dz2 2.235 -3 2 -2 10 + 3956 264 1 Fe 11 3 2 1 2 F dxz 2.235 -3 2 -2 11 + 3957 264 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 2 -2 12 + 3958 264 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 2 -2 13 + 3959 264 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 2 -2 14 + 3960 264 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 2 -2 15 + 3961 265 1 Fe 1 4 0 0 1 F s 6.001 -2 2 -2 1 + 3962 265 1 Fe 2 4 0 0 2 F s 5.853 -2 2 -2 2 + 3963 265 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 2 -2 3 + 3964 265 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 2 -2 4 + 3965 265 1 Fe 5 3 2 0 1 F dz2 4.792 -2 2 -2 5 + 3966 265 1 Fe 6 3 2 1 1 F dxz 4.792 -2 2 -2 6 + 3967 265 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 2 -2 7 + 3968 265 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 2 -2 8 + 3969 265 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 2 -2 9 + 3970 265 1 Fe 10 3 2 0 2 F dz2 2.235 -2 2 -2 10 + 3971 265 1 Fe 11 3 2 1 2 F dxz 2.235 -2 2 -2 11 + 3972 265 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 2 -2 12 + 3973 265 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 2 -2 13 + 3974 265 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 2 -2 14 + 3975 265 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 2 -2 15 + 3976 266 1 Fe 1 4 0 0 1 F s 6.001 -1 2 -2 1 + 3977 266 1 Fe 2 4 0 0 2 F s 5.853 -1 2 -2 2 + 3978 266 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 2 -2 3 + 3979 266 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 2 -2 4 + 3980 266 1 Fe 5 3 2 0 1 F dz2 4.792 -1 2 -2 5 + 3981 266 1 Fe 6 3 2 1 1 F dxz 4.792 -1 2 -2 6 + 3982 266 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 2 -2 7 + 3983 266 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 2 -2 8 + 3984 266 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 2 -2 9 + 3985 266 1 Fe 10 3 2 0 2 F dz2 2.235 -1 2 -2 10 + 3986 266 1 Fe 11 3 2 1 2 F dxz 2.235 -1 2 -2 11 + 3987 266 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 2 -2 12 + 3988 266 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 2 -2 13 + 3989 266 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 2 -2 14 + 3990 266 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 2 -2 15 + 3991 267 1 Fe 1 4 0 0 1 F s 6.001 0 3 -2 1 + 3992 267 1 Fe 2 4 0 0 2 F s 5.853 0 3 -2 2 + 3993 267 1 Fe 3 3 2 -2 1 F dxy 4.792 0 3 -2 3 + 3994 267 1 Fe 4 3 2 -1 1 F dyz 4.792 0 3 -2 4 + 3995 267 1 Fe 5 3 2 0 1 F dz2 4.792 0 3 -2 5 + 3996 267 1 Fe 6 3 2 1 1 F dxz 4.792 0 3 -2 6 + 3997 267 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 3 -2 7 + 3998 267 1 Fe 8 3 2 -2 2 F dxy 2.235 0 3 -2 8 + 3999 267 1 Fe 9 3 2 -1 2 F dyz 2.235 0 3 -2 9 + 4000 267 1 Fe 10 3 2 0 2 F dz2 2.235 0 3 -2 10 + 4001 267 1 Fe 11 3 2 1 2 F dxz 2.235 0 3 -2 11 + 4002 267 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 3 -2 12 + 4003 267 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 3 -2 13 + 4004 267 1 Fe 14 4 1 0 1 T Ppz 6.001 0 3 -2 14 + 4005 267 1 Fe 15 4 1 1 1 T Ppx 6.001 0 3 -2 15 + 4006 268 1 Fe 1 4 0 0 1 F s 6.001 1 3 -2 1 + 4007 268 1 Fe 2 4 0 0 2 F s 5.853 1 3 -2 2 + 4008 268 1 Fe 3 3 2 -2 1 F dxy 4.792 1 3 -2 3 + 4009 268 1 Fe 4 3 2 -1 1 F dyz 4.792 1 3 -2 4 + 4010 268 1 Fe 5 3 2 0 1 F dz2 4.792 1 3 -2 5 + 4011 268 1 Fe 6 3 2 1 1 F dxz 4.792 1 3 -2 6 + 4012 268 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 3 -2 7 + 4013 268 1 Fe 8 3 2 -2 2 F dxy 2.235 1 3 -2 8 + 4014 268 1 Fe 9 3 2 -1 2 F dyz 2.235 1 3 -2 9 + 4015 268 1 Fe 10 3 2 0 2 F dz2 2.235 1 3 -2 10 + 4016 268 1 Fe 11 3 2 1 2 F dxz 2.235 1 3 -2 11 + 4017 268 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 3 -2 12 + 4018 268 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 3 -2 13 + 4019 268 1 Fe 14 4 1 0 1 T Ppz 6.001 1 3 -2 14 + 4020 268 1 Fe 15 4 1 1 1 T Ppx 6.001 1 3 -2 15 + 4021 269 1 Fe 1 4 0 0 1 F s 6.001 2 3 -2 1 + 4022 269 1 Fe 2 4 0 0 2 F s 5.853 2 3 -2 2 + 4023 269 1 Fe 3 3 2 -2 1 F dxy 4.792 2 3 -2 3 + 4024 269 1 Fe 4 3 2 -1 1 F dyz 4.792 2 3 -2 4 + 4025 269 1 Fe 5 3 2 0 1 F dz2 4.792 2 3 -2 5 + 4026 269 1 Fe 6 3 2 1 1 F dxz 4.792 2 3 -2 6 + 4027 269 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 3 -2 7 + 4028 269 1 Fe 8 3 2 -2 2 F dxy 2.235 2 3 -2 8 + 4029 269 1 Fe 9 3 2 -1 2 F dyz 2.235 2 3 -2 9 + 4030 269 1 Fe 10 3 2 0 2 F dz2 2.235 2 3 -2 10 + 4031 269 1 Fe 11 3 2 1 2 F dxz 2.235 2 3 -2 11 + 4032 269 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 3 -2 12 + 4033 269 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 3 -2 13 + 4034 269 1 Fe 14 4 1 0 1 T Ppz 6.001 2 3 -2 14 + 4035 269 1 Fe 15 4 1 1 1 T Ppx 6.001 2 3 -2 15 + 4036 270 1 Fe 1 4 0 0 1 F s 6.001 3 3 -2 1 + 4037 270 1 Fe 2 4 0 0 2 F s 5.853 3 3 -2 2 + 4038 270 1 Fe 3 3 2 -2 1 F dxy 4.792 3 3 -2 3 + 4039 270 1 Fe 4 3 2 -1 1 F dyz 4.792 3 3 -2 4 + 4040 270 1 Fe 5 3 2 0 1 F dz2 4.792 3 3 -2 5 + 4041 270 1 Fe 6 3 2 1 1 F dxz 4.792 3 3 -2 6 + 4042 270 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 3 -2 7 + 4043 270 1 Fe 8 3 2 -2 2 F dxy 2.235 3 3 -2 8 + 4044 270 1 Fe 9 3 2 -1 2 F dyz 2.235 3 3 -2 9 + 4045 270 1 Fe 10 3 2 0 2 F dz2 2.235 3 3 -2 10 + 4046 270 1 Fe 11 3 2 1 2 F dxz 2.235 3 3 -2 11 + 4047 270 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 3 -2 12 + 4048 270 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 3 -2 13 + 4049 270 1 Fe 14 4 1 0 1 T Ppz 6.001 3 3 -2 14 + 4050 270 1 Fe 15 4 1 1 1 T Ppx 6.001 3 3 -2 15 + 4051 271 1 Fe 1 4 0 0 1 F s 6.001 -3 3 -2 1 + 4052 271 1 Fe 2 4 0 0 2 F s 5.853 -3 3 -2 2 + 4053 271 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 3 -2 3 + 4054 271 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 3 -2 4 + 4055 271 1 Fe 5 3 2 0 1 F dz2 4.792 -3 3 -2 5 + 4056 271 1 Fe 6 3 2 1 1 F dxz 4.792 -3 3 -2 6 + 4057 271 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 3 -2 7 + 4058 271 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 3 -2 8 + 4059 271 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 3 -2 9 + 4060 271 1 Fe 10 3 2 0 2 F dz2 2.235 -3 3 -2 10 + 4061 271 1 Fe 11 3 2 1 2 F dxz 2.235 -3 3 -2 11 + 4062 271 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 3 -2 12 + 4063 271 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 3 -2 13 + 4064 271 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 3 -2 14 + 4065 271 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 3 -2 15 + 4066 272 1 Fe 1 4 0 0 1 F s 6.001 -2 3 -2 1 + 4067 272 1 Fe 2 4 0 0 2 F s 5.853 -2 3 -2 2 + 4068 272 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 3 -2 3 + 4069 272 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 3 -2 4 + 4070 272 1 Fe 5 3 2 0 1 F dz2 4.792 -2 3 -2 5 + 4071 272 1 Fe 6 3 2 1 1 F dxz 4.792 -2 3 -2 6 + 4072 272 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 3 -2 7 + 4073 272 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 3 -2 8 + 4074 272 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 3 -2 9 + 4075 272 1 Fe 10 3 2 0 2 F dz2 2.235 -2 3 -2 10 + 4076 272 1 Fe 11 3 2 1 2 F dxz 2.235 -2 3 -2 11 + 4077 272 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 3 -2 12 + 4078 272 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 3 -2 13 + 4079 272 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 3 -2 14 + 4080 272 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 3 -2 15 + 4081 273 1 Fe 1 4 0 0 1 F s 6.001 -1 3 -2 1 + 4082 273 1 Fe 2 4 0 0 2 F s 5.853 -1 3 -2 2 + 4083 273 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 3 -2 3 + 4084 273 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 3 -2 4 + 4085 273 1 Fe 5 3 2 0 1 F dz2 4.792 -1 3 -2 5 + 4086 273 1 Fe 6 3 2 1 1 F dxz 4.792 -1 3 -2 6 + 4087 273 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 3 -2 7 + 4088 273 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 3 -2 8 + 4089 273 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 3 -2 9 + 4090 273 1 Fe 10 3 2 0 2 F dz2 2.235 -1 3 -2 10 + 4091 273 1 Fe 11 3 2 1 2 F dxz 2.235 -1 3 -2 11 + 4092 273 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 3 -2 12 + 4093 273 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 3 -2 13 + 4094 273 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 3 -2 14 + 4095 273 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 3 -2 15 + 4096 274 1 Fe 1 4 0 0 1 F s 6.001 0 -3 -2 1 + 4097 274 1 Fe 2 4 0 0 2 F s 5.853 0 -3 -2 2 + 4098 274 1 Fe 3 3 2 -2 1 F dxy 4.792 0 -3 -2 3 + 4099 274 1 Fe 4 3 2 -1 1 F dyz 4.792 0 -3 -2 4 + 4100 274 1 Fe 5 3 2 0 1 F dz2 4.792 0 -3 -2 5 + 4101 274 1 Fe 6 3 2 1 1 F dxz 4.792 0 -3 -2 6 + 4102 274 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 -3 -2 7 + 4103 274 1 Fe 8 3 2 -2 2 F dxy 2.235 0 -3 -2 8 + 4104 274 1 Fe 9 3 2 -1 2 F dyz 2.235 0 -3 -2 9 + 4105 274 1 Fe 10 3 2 0 2 F dz2 2.235 0 -3 -2 10 + 4106 274 1 Fe 11 3 2 1 2 F dxz 2.235 0 -3 -2 11 + 4107 274 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 -3 -2 12 + 4108 274 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 -3 -2 13 + 4109 274 1 Fe 14 4 1 0 1 T Ppz 6.001 0 -3 -2 14 + 4110 274 1 Fe 15 4 1 1 1 T Ppx 6.001 0 -3 -2 15 + 4111 275 1 Fe 1 4 0 0 1 F s 6.001 1 -3 -2 1 + 4112 275 1 Fe 2 4 0 0 2 F s 5.853 1 -3 -2 2 + 4113 275 1 Fe 3 3 2 -2 1 F dxy 4.792 1 -3 -2 3 + 4114 275 1 Fe 4 3 2 -1 1 F dyz 4.792 1 -3 -2 4 + 4115 275 1 Fe 5 3 2 0 1 F dz2 4.792 1 -3 -2 5 + 4116 275 1 Fe 6 3 2 1 1 F dxz 4.792 1 -3 -2 6 + 4117 275 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 -3 -2 7 + 4118 275 1 Fe 8 3 2 -2 2 F dxy 2.235 1 -3 -2 8 + 4119 275 1 Fe 9 3 2 -1 2 F dyz 2.235 1 -3 -2 9 + 4120 275 1 Fe 10 3 2 0 2 F dz2 2.235 1 -3 -2 10 + 4121 275 1 Fe 11 3 2 1 2 F dxz 2.235 1 -3 -2 11 + 4122 275 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 -3 -2 12 + 4123 275 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 -3 -2 13 + 4124 275 1 Fe 14 4 1 0 1 T Ppz 6.001 1 -3 -2 14 + 4125 275 1 Fe 15 4 1 1 1 T Ppx 6.001 1 -3 -2 15 + 4126 276 1 Fe 1 4 0 0 1 F s 6.001 2 -3 -2 1 + 4127 276 1 Fe 2 4 0 0 2 F s 5.853 2 -3 -2 2 + 4128 276 1 Fe 3 3 2 -2 1 F dxy 4.792 2 -3 -2 3 + 4129 276 1 Fe 4 3 2 -1 1 F dyz 4.792 2 -3 -2 4 + 4130 276 1 Fe 5 3 2 0 1 F dz2 4.792 2 -3 -2 5 + 4131 276 1 Fe 6 3 2 1 1 F dxz 4.792 2 -3 -2 6 + 4132 276 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 -3 -2 7 + 4133 276 1 Fe 8 3 2 -2 2 F dxy 2.235 2 -3 -2 8 + 4134 276 1 Fe 9 3 2 -1 2 F dyz 2.235 2 -3 -2 9 + 4135 276 1 Fe 10 3 2 0 2 F dz2 2.235 2 -3 -2 10 + 4136 276 1 Fe 11 3 2 1 2 F dxz 2.235 2 -3 -2 11 + 4137 276 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 -3 -2 12 + 4138 276 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 -3 -2 13 + 4139 276 1 Fe 14 4 1 0 1 T Ppz 6.001 2 -3 -2 14 + 4140 276 1 Fe 15 4 1 1 1 T Ppx 6.001 2 -3 -2 15 + 4141 277 1 Fe 1 4 0 0 1 F s 6.001 3 -3 -2 1 + 4142 277 1 Fe 2 4 0 0 2 F s 5.853 3 -3 -2 2 + 4143 277 1 Fe 3 3 2 -2 1 F dxy 4.792 3 -3 -2 3 + 4144 277 1 Fe 4 3 2 -1 1 F dyz 4.792 3 -3 -2 4 + 4145 277 1 Fe 5 3 2 0 1 F dz2 4.792 3 -3 -2 5 + 4146 277 1 Fe 6 3 2 1 1 F dxz 4.792 3 -3 -2 6 + 4147 277 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 -3 -2 7 + 4148 277 1 Fe 8 3 2 -2 2 F dxy 2.235 3 -3 -2 8 + 4149 277 1 Fe 9 3 2 -1 2 F dyz 2.235 3 -3 -2 9 + 4150 277 1 Fe 10 3 2 0 2 F dz2 2.235 3 -3 -2 10 + 4151 277 1 Fe 11 3 2 1 2 F dxz 2.235 3 -3 -2 11 + 4152 277 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 -3 -2 12 + 4153 277 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 -3 -2 13 + 4154 277 1 Fe 14 4 1 0 1 T Ppz 6.001 3 -3 -2 14 + 4155 277 1 Fe 15 4 1 1 1 T Ppx 6.001 3 -3 -2 15 + 4156 278 1 Fe 1 4 0 0 1 F s 6.001 -3 -3 -2 1 + 4157 278 1 Fe 2 4 0 0 2 F s 5.853 -3 -3 -2 2 + 4158 278 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 -3 -2 3 + 4159 278 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 -3 -2 4 + 4160 278 1 Fe 5 3 2 0 1 F dz2 4.792 -3 -3 -2 5 + 4161 278 1 Fe 6 3 2 1 1 F dxz 4.792 -3 -3 -2 6 + 4162 278 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 -3 -2 7 + 4163 278 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 -3 -2 8 + 4164 278 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 -3 -2 9 + 4165 278 1 Fe 10 3 2 0 2 F dz2 2.235 -3 -3 -2 10 + 4166 278 1 Fe 11 3 2 1 2 F dxz 2.235 -3 -3 -2 11 + 4167 278 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 -3 -2 12 + 4168 278 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 -3 -2 13 + 4169 278 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 -3 -2 14 + 4170 278 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 -3 -2 15 + 4171 279 1 Fe 1 4 0 0 1 F s 6.001 -2 -3 -2 1 + 4172 279 1 Fe 2 4 0 0 2 F s 5.853 -2 -3 -2 2 + 4173 279 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 -3 -2 3 + 4174 279 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 -3 -2 4 + 4175 279 1 Fe 5 3 2 0 1 F dz2 4.792 -2 -3 -2 5 + 4176 279 1 Fe 6 3 2 1 1 F dxz 4.792 -2 -3 -2 6 + 4177 279 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 -3 -2 7 + 4178 279 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 -3 -2 8 + 4179 279 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 -3 -2 9 + 4180 279 1 Fe 10 3 2 0 2 F dz2 2.235 -2 -3 -2 10 + 4181 279 1 Fe 11 3 2 1 2 F dxz 2.235 -2 -3 -2 11 + 4182 279 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 -3 -2 12 + 4183 279 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 -3 -2 13 + 4184 279 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 -3 -2 14 + 4185 279 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 -3 -2 15 + 4186 280 1 Fe 1 4 0 0 1 F s 6.001 -1 -3 -2 1 + 4187 280 1 Fe 2 4 0 0 2 F s 5.853 -1 -3 -2 2 + 4188 280 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 -3 -2 3 + 4189 280 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 -3 -2 4 + 4190 280 1 Fe 5 3 2 0 1 F dz2 4.792 -1 -3 -2 5 + 4191 280 1 Fe 6 3 2 1 1 F dxz 4.792 -1 -3 -2 6 + 4192 280 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 -3 -2 7 + 4193 280 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 -3 -2 8 + 4194 280 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 -3 -2 9 + 4195 280 1 Fe 10 3 2 0 2 F dz2 2.235 -1 -3 -2 10 + 4196 280 1 Fe 11 3 2 1 2 F dxz 2.235 -1 -3 -2 11 + 4197 280 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 -3 -2 12 + 4198 280 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 -3 -2 13 + 4199 280 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 -3 -2 14 + 4200 280 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 -3 -2 15 + 4201 281 1 Fe 1 4 0 0 1 F s 6.001 0 -2 -2 1 + 4202 281 1 Fe 2 4 0 0 2 F s 5.853 0 -2 -2 2 + 4203 281 1 Fe 3 3 2 -2 1 F dxy 4.792 0 -2 -2 3 + 4204 281 1 Fe 4 3 2 -1 1 F dyz 4.792 0 -2 -2 4 + 4205 281 1 Fe 5 3 2 0 1 F dz2 4.792 0 -2 -2 5 + 4206 281 1 Fe 6 3 2 1 1 F dxz 4.792 0 -2 -2 6 + 4207 281 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 -2 -2 7 + 4208 281 1 Fe 8 3 2 -2 2 F dxy 2.235 0 -2 -2 8 + 4209 281 1 Fe 9 3 2 -1 2 F dyz 2.235 0 -2 -2 9 + 4210 281 1 Fe 10 3 2 0 2 F dz2 2.235 0 -2 -2 10 + 4211 281 1 Fe 11 3 2 1 2 F dxz 2.235 0 -2 -2 11 + 4212 281 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 -2 -2 12 + 4213 281 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 -2 -2 13 + 4214 281 1 Fe 14 4 1 0 1 T Ppz 6.001 0 -2 -2 14 + 4215 281 1 Fe 15 4 1 1 1 T Ppx 6.001 0 -2 -2 15 + 4216 282 1 Fe 1 4 0 0 1 F s 6.001 1 -2 -2 1 + 4217 282 1 Fe 2 4 0 0 2 F s 5.853 1 -2 -2 2 + 4218 282 1 Fe 3 3 2 -2 1 F dxy 4.792 1 -2 -2 3 + 4219 282 1 Fe 4 3 2 -1 1 F dyz 4.792 1 -2 -2 4 + 4220 282 1 Fe 5 3 2 0 1 F dz2 4.792 1 -2 -2 5 + 4221 282 1 Fe 6 3 2 1 1 F dxz 4.792 1 -2 -2 6 + 4222 282 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 -2 -2 7 + 4223 282 1 Fe 8 3 2 -2 2 F dxy 2.235 1 -2 -2 8 + 4224 282 1 Fe 9 3 2 -1 2 F dyz 2.235 1 -2 -2 9 + 4225 282 1 Fe 10 3 2 0 2 F dz2 2.235 1 -2 -2 10 + 4226 282 1 Fe 11 3 2 1 2 F dxz 2.235 1 -2 -2 11 + 4227 282 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 -2 -2 12 + 4228 282 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 -2 -2 13 + 4229 282 1 Fe 14 4 1 0 1 T Ppz 6.001 1 -2 -2 14 + 4230 282 1 Fe 15 4 1 1 1 T Ppx 6.001 1 -2 -2 15 + 4231 283 1 Fe 1 4 0 0 1 F s 6.001 2 -2 -2 1 + 4232 283 1 Fe 2 4 0 0 2 F s 5.853 2 -2 -2 2 + 4233 283 1 Fe 3 3 2 -2 1 F dxy 4.792 2 -2 -2 3 + 4234 283 1 Fe 4 3 2 -1 1 F dyz 4.792 2 -2 -2 4 + 4235 283 1 Fe 5 3 2 0 1 F dz2 4.792 2 -2 -2 5 + 4236 283 1 Fe 6 3 2 1 1 F dxz 4.792 2 -2 -2 6 + 4237 283 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 -2 -2 7 + 4238 283 1 Fe 8 3 2 -2 2 F dxy 2.235 2 -2 -2 8 + 4239 283 1 Fe 9 3 2 -1 2 F dyz 2.235 2 -2 -2 9 + 4240 283 1 Fe 10 3 2 0 2 F dz2 2.235 2 -2 -2 10 + 4241 283 1 Fe 11 3 2 1 2 F dxz 2.235 2 -2 -2 11 + 4242 283 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 -2 -2 12 + 4243 283 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 -2 -2 13 + 4244 283 1 Fe 14 4 1 0 1 T Ppz 6.001 2 -2 -2 14 + 4245 283 1 Fe 15 4 1 1 1 T Ppx 6.001 2 -2 -2 15 + 4246 284 1 Fe 1 4 0 0 1 F s 6.001 3 -2 -2 1 + 4247 284 1 Fe 2 4 0 0 2 F s 5.853 3 -2 -2 2 + 4248 284 1 Fe 3 3 2 -2 1 F dxy 4.792 3 -2 -2 3 + 4249 284 1 Fe 4 3 2 -1 1 F dyz 4.792 3 -2 -2 4 + 4250 284 1 Fe 5 3 2 0 1 F dz2 4.792 3 -2 -2 5 + 4251 284 1 Fe 6 3 2 1 1 F dxz 4.792 3 -2 -2 6 + 4252 284 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 -2 -2 7 + 4253 284 1 Fe 8 3 2 -2 2 F dxy 2.235 3 -2 -2 8 + 4254 284 1 Fe 9 3 2 -1 2 F dyz 2.235 3 -2 -2 9 + 4255 284 1 Fe 10 3 2 0 2 F dz2 2.235 3 -2 -2 10 + 4256 284 1 Fe 11 3 2 1 2 F dxz 2.235 3 -2 -2 11 + 4257 284 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 -2 -2 12 + 4258 284 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 -2 -2 13 + 4259 284 1 Fe 14 4 1 0 1 T Ppz 6.001 3 -2 -2 14 + 4260 284 1 Fe 15 4 1 1 1 T Ppx 6.001 3 -2 -2 15 + 4261 285 1 Fe 1 4 0 0 1 F s 6.001 -3 -2 -2 1 + 4262 285 1 Fe 2 4 0 0 2 F s 5.853 -3 -2 -2 2 + 4263 285 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 -2 -2 3 + 4264 285 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 -2 -2 4 + 4265 285 1 Fe 5 3 2 0 1 F dz2 4.792 -3 -2 -2 5 + 4266 285 1 Fe 6 3 2 1 1 F dxz 4.792 -3 -2 -2 6 + 4267 285 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 -2 -2 7 + 4268 285 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 -2 -2 8 + 4269 285 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 -2 -2 9 + 4270 285 1 Fe 10 3 2 0 2 F dz2 2.235 -3 -2 -2 10 + 4271 285 1 Fe 11 3 2 1 2 F dxz 2.235 -3 -2 -2 11 + 4272 285 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 -2 -2 12 + 4273 285 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 -2 -2 13 + 4274 285 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 -2 -2 14 + 4275 285 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 -2 -2 15 + 4276 286 1 Fe 1 4 0 0 1 F s 6.001 -2 -2 -2 1 + 4277 286 1 Fe 2 4 0 0 2 F s 5.853 -2 -2 -2 2 + 4278 286 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 -2 -2 3 + 4279 286 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 -2 -2 4 + 4280 286 1 Fe 5 3 2 0 1 F dz2 4.792 -2 -2 -2 5 + 4281 286 1 Fe 6 3 2 1 1 F dxz 4.792 -2 -2 -2 6 + 4282 286 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 -2 -2 7 + 4283 286 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 -2 -2 8 + 4284 286 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 -2 -2 9 + 4285 286 1 Fe 10 3 2 0 2 F dz2 2.235 -2 -2 -2 10 + 4286 286 1 Fe 11 3 2 1 2 F dxz 2.235 -2 -2 -2 11 + 4287 286 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 -2 -2 12 + 4288 286 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 -2 -2 13 + 4289 286 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 -2 -2 14 + 4290 286 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 -2 -2 15 + 4291 287 1 Fe 1 4 0 0 1 F s 6.001 -1 -2 -2 1 + 4292 287 1 Fe 2 4 0 0 2 F s 5.853 -1 -2 -2 2 + 4293 287 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 -2 -2 3 + 4294 287 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 -2 -2 4 + 4295 287 1 Fe 5 3 2 0 1 F dz2 4.792 -1 -2 -2 5 + 4296 287 1 Fe 6 3 2 1 1 F dxz 4.792 -1 -2 -2 6 + 4297 287 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 -2 -2 7 + 4298 287 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 -2 -2 8 + 4299 287 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 -2 -2 9 + 4300 287 1 Fe 10 3 2 0 2 F dz2 2.235 -1 -2 -2 10 + 4301 287 1 Fe 11 3 2 1 2 F dxz 2.235 -1 -2 -2 11 + 4302 287 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 -2 -2 12 + 4303 287 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 -2 -2 13 + 4304 287 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 -2 -2 14 + 4305 287 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 -2 -2 15 + 4306 288 1 Fe 1 4 0 0 1 F s 6.001 0 -1 -2 1 + 4307 288 1 Fe 2 4 0 0 2 F s 5.853 0 -1 -2 2 + 4308 288 1 Fe 3 3 2 -2 1 F dxy 4.792 0 -1 -2 3 + 4309 288 1 Fe 4 3 2 -1 1 F dyz 4.792 0 -1 -2 4 + 4310 288 1 Fe 5 3 2 0 1 F dz2 4.792 0 -1 -2 5 + 4311 288 1 Fe 6 3 2 1 1 F dxz 4.792 0 -1 -2 6 + 4312 288 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 -1 -2 7 + 4313 288 1 Fe 8 3 2 -2 2 F dxy 2.235 0 -1 -2 8 + 4314 288 1 Fe 9 3 2 -1 2 F dyz 2.235 0 -1 -2 9 + 4315 288 1 Fe 10 3 2 0 2 F dz2 2.235 0 -1 -2 10 + 4316 288 1 Fe 11 3 2 1 2 F dxz 2.235 0 -1 -2 11 + 4317 288 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 -1 -2 12 + 4318 288 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 -1 -2 13 + 4319 288 1 Fe 14 4 1 0 1 T Ppz 6.001 0 -1 -2 14 + 4320 288 1 Fe 15 4 1 1 1 T Ppx 6.001 0 -1 -2 15 + 4321 289 1 Fe 1 4 0 0 1 F s 6.001 1 -1 -2 1 + 4322 289 1 Fe 2 4 0 0 2 F s 5.853 1 -1 -2 2 + 4323 289 1 Fe 3 3 2 -2 1 F dxy 4.792 1 -1 -2 3 + 4324 289 1 Fe 4 3 2 -1 1 F dyz 4.792 1 -1 -2 4 + 4325 289 1 Fe 5 3 2 0 1 F dz2 4.792 1 -1 -2 5 + 4326 289 1 Fe 6 3 2 1 1 F dxz 4.792 1 -1 -2 6 + 4327 289 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 -1 -2 7 + 4328 289 1 Fe 8 3 2 -2 2 F dxy 2.235 1 -1 -2 8 + 4329 289 1 Fe 9 3 2 -1 2 F dyz 2.235 1 -1 -2 9 + 4330 289 1 Fe 10 3 2 0 2 F dz2 2.235 1 -1 -2 10 + 4331 289 1 Fe 11 3 2 1 2 F dxz 2.235 1 -1 -2 11 + 4332 289 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 -1 -2 12 + 4333 289 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 -1 -2 13 + 4334 289 1 Fe 14 4 1 0 1 T Ppz 6.001 1 -1 -2 14 + 4335 289 1 Fe 15 4 1 1 1 T Ppx 6.001 1 -1 -2 15 + 4336 290 1 Fe 1 4 0 0 1 F s 6.001 2 -1 -2 1 + 4337 290 1 Fe 2 4 0 0 2 F s 5.853 2 -1 -2 2 + 4338 290 1 Fe 3 3 2 -2 1 F dxy 4.792 2 -1 -2 3 + 4339 290 1 Fe 4 3 2 -1 1 F dyz 4.792 2 -1 -2 4 + 4340 290 1 Fe 5 3 2 0 1 F dz2 4.792 2 -1 -2 5 + 4341 290 1 Fe 6 3 2 1 1 F dxz 4.792 2 -1 -2 6 + 4342 290 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 -1 -2 7 + 4343 290 1 Fe 8 3 2 -2 2 F dxy 2.235 2 -1 -2 8 + 4344 290 1 Fe 9 3 2 -1 2 F dyz 2.235 2 -1 -2 9 + 4345 290 1 Fe 10 3 2 0 2 F dz2 2.235 2 -1 -2 10 + 4346 290 1 Fe 11 3 2 1 2 F dxz 2.235 2 -1 -2 11 + 4347 290 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 -1 -2 12 + 4348 290 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 -1 -2 13 + 4349 290 1 Fe 14 4 1 0 1 T Ppz 6.001 2 -1 -2 14 + 4350 290 1 Fe 15 4 1 1 1 T Ppx 6.001 2 -1 -2 15 + 4351 291 1 Fe 1 4 0 0 1 F s 6.001 3 -1 -2 1 + 4352 291 1 Fe 2 4 0 0 2 F s 5.853 3 -1 -2 2 + 4353 291 1 Fe 3 3 2 -2 1 F dxy 4.792 3 -1 -2 3 + 4354 291 1 Fe 4 3 2 -1 1 F dyz 4.792 3 -1 -2 4 + 4355 291 1 Fe 5 3 2 0 1 F dz2 4.792 3 -1 -2 5 + 4356 291 1 Fe 6 3 2 1 1 F dxz 4.792 3 -1 -2 6 + 4357 291 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 -1 -2 7 + 4358 291 1 Fe 8 3 2 -2 2 F dxy 2.235 3 -1 -2 8 + 4359 291 1 Fe 9 3 2 -1 2 F dyz 2.235 3 -1 -2 9 + 4360 291 1 Fe 10 3 2 0 2 F dz2 2.235 3 -1 -2 10 + 4361 291 1 Fe 11 3 2 1 2 F dxz 2.235 3 -1 -2 11 + 4362 291 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 -1 -2 12 + 4363 291 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 -1 -2 13 + 4364 291 1 Fe 14 4 1 0 1 T Ppz 6.001 3 -1 -2 14 + 4365 291 1 Fe 15 4 1 1 1 T Ppx 6.001 3 -1 -2 15 + 4366 292 1 Fe 1 4 0 0 1 F s 6.001 -3 -1 -2 1 + 4367 292 1 Fe 2 4 0 0 2 F s 5.853 -3 -1 -2 2 + 4368 292 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 -1 -2 3 + 4369 292 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 -1 -2 4 + 4370 292 1 Fe 5 3 2 0 1 F dz2 4.792 -3 -1 -2 5 + 4371 292 1 Fe 6 3 2 1 1 F dxz 4.792 -3 -1 -2 6 + 4372 292 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 -1 -2 7 + 4373 292 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 -1 -2 8 + 4374 292 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 -1 -2 9 + 4375 292 1 Fe 10 3 2 0 2 F dz2 2.235 -3 -1 -2 10 + 4376 292 1 Fe 11 3 2 1 2 F dxz 2.235 -3 -1 -2 11 + 4377 292 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 -1 -2 12 + 4378 292 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 -1 -2 13 + 4379 292 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 -1 -2 14 + 4380 292 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 -1 -2 15 + 4381 293 1 Fe 1 4 0 0 1 F s 6.001 -2 -1 -2 1 + 4382 293 1 Fe 2 4 0 0 2 F s 5.853 -2 -1 -2 2 + 4383 293 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 -1 -2 3 + 4384 293 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 -1 -2 4 + 4385 293 1 Fe 5 3 2 0 1 F dz2 4.792 -2 -1 -2 5 + 4386 293 1 Fe 6 3 2 1 1 F dxz 4.792 -2 -1 -2 6 + 4387 293 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 -1 -2 7 + 4388 293 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 -1 -2 8 + 4389 293 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 -1 -2 9 + 4390 293 1 Fe 10 3 2 0 2 F dz2 2.235 -2 -1 -2 10 + 4391 293 1 Fe 11 3 2 1 2 F dxz 2.235 -2 -1 -2 11 + 4392 293 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 -1 -2 12 + 4393 293 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 -1 -2 13 + 4394 293 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 -1 -2 14 + 4395 293 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 -1 -2 15 + 4396 294 1 Fe 1 4 0 0 1 F s 6.001 -1 -1 -2 1 + 4397 294 1 Fe 2 4 0 0 2 F s 5.853 -1 -1 -2 2 + 4398 294 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 -1 -2 3 + 4399 294 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 -1 -2 4 + 4400 294 1 Fe 5 3 2 0 1 F dz2 4.792 -1 -1 -2 5 + 4401 294 1 Fe 6 3 2 1 1 F dxz 4.792 -1 -1 -2 6 + 4402 294 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 -1 -2 7 + 4403 294 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 -1 -2 8 + 4404 294 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 -1 -2 9 + 4405 294 1 Fe 10 3 2 0 2 F dz2 2.235 -1 -1 -2 10 + 4406 294 1 Fe 11 3 2 1 2 F dxz 2.235 -1 -1 -2 11 + 4407 294 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 -1 -2 12 + 4408 294 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 -1 -2 13 + 4409 294 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 -1 -2 14 + 4410 294 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 -1 -2 15 + 4411 295 1 Fe 1 4 0 0 1 F s 6.001 0 0 -1 1 + 4412 295 1 Fe 2 4 0 0 2 F s 5.853 0 0 -1 2 + 4413 295 1 Fe 3 3 2 -2 1 F dxy 4.792 0 0 -1 3 + 4414 295 1 Fe 4 3 2 -1 1 F dyz 4.792 0 0 -1 4 + 4415 295 1 Fe 5 3 2 0 1 F dz2 4.792 0 0 -1 5 + 4416 295 1 Fe 6 3 2 1 1 F dxz 4.792 0 0 -1 6 + 4417 295 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 0 -1 7 + 4418 295 1 Fe 8 3 2 -2 2 F dxy 2.235 0 0 -1 8 + 4419 295 1 Fe 9 3 2 -1 2 F dyz 2.235 0 0 -1 9 + 4420 295 1 Fe 10 3 2 0 2 F dz2 2.235 0 0 -1 10 + 4421 295 1 Fe 11 3 2 1 2 F dxz 2.235 0 0 -1 11 + 4422 295 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 0 -1 12 + 4423 295 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 0 -1 13 + 4424 295 1 Fe 14 4 1 0 1 T Ppz 6.001 0 0 -1 14 + 4425 295 1 Fe 15 4 1 1 1 T Ppx 6.001 0 0 -1 15 + 4426 296 1 Fe 1 4 0 0 1 F s 6.001 1 0 -1 1 + 4427 296 1 Fe 2 4 0 0 2 F s 5.853 1 0 -1 2 + 4428 296 1 Fe 3 3 2 -2 1 F dxy 4.792 1 0 -1 3 + 4429 296 1 Fe 4 3 2 -1 1 F dyz 4.792 1 0 -1 4 + 4430 296 1 Fe 5 3 2 0 1 F dz2 4.792 1 0 -1 5 + 4431 296 1 Fe 6 3 2 1 1 F dxz 4.792 1 0 -1 6 + 4432 296 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 0 -1 7 + 4433 296 1 Fe 8 3 2 -2 2 F dxy 2.235 1 0 -1 8 + 4434 296 1 Fe 9 3 2 -1 2 F dyz 2.235 1 0 -1 9 + 4435 296 1 Fe 10 3 2 0 2 F dz2 2.235 1 0 -1 10 + 4436 296 1 Fe 11 3 2 1 2 F dxz 2.235 1 0 -1 11 + 4437 296 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 0 -1 12 + 4438 296 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 0 -1 13 + 4439 296 1 Fe 14 4 1 0 1 T Ppz 6.001 1 0 -1 14 + 4440 296 1 Fe 15 4 1 1 1 T Ppx 6.001 1 0 -1 15 + 4441 297 1 Fe 1 4 0 0 1 F s 6.001 2 0 -1 1 + 4442 297 1 Fe 2 4 0 0 2 F s 5.853 2 0 -1 2 + 4443 297 1 Fe 3 3 2 -2 1 F dxy 4.792 2 0 -1 3 + 4444 297 1 Fe 4 3 2 -1 1 F dyz 4.792 2 0 -1 4 + 4445 297 1 Fe 5 3 2 0 1 F dz2 4.792 2 0 -1 5 + 4446 297 1 Fe 6 3 2 1 1 F dxz 4.792 2 0 -1 6 + 4447 297 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 0 -1 7 + 4448 297 1 Fe 8 3 2 -2 2 F dxy 2.235 2 0 -1 8 + 4449 297 1 Fe 9 3 2 -1 2 F dyz 2.235 2 0 -1 9 + 4450 297 1 Fe 10 3 2 0 2 F dz2 2.235 2 0 -1 10 + 4451 297 1 Fe 11 3 2 1 2 F dxz 2.235 2 0 -1 11 + 4452 297 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 0 -1 12 + 4453 297 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 0 -1 13 + 4454 297 1 Fe 14 4 1 0 1 T Ppz 6.001 2 0 -1 14 + 4455 297 1 Fe 15 4 1 1 1 T Ppx 6.001 2 0 -1 15 + 4456 298 1 Fe 1 4 0 0 1 F s 6.001 3 0 -1 1 + 4457 298 1 Fe 2 4 0 0 2 F s 5.853 3 0 -1 2 + 4458 298 1 Fe 3 3 2 -2 1 F dxy 4.792 3 0 -1 3 + 4459 298 1 Fe 4 3 2 -1 1 F dyz 4.792 3 0 -1 4 + 4460 298 1 Fe 5 3 2 0 1 F dz2 4.792 3 0 -1 5 + 4461 298 1 Fe 6 3 2 1 1 F dxz 4.792 3 0 -1 6 + 4462 298 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 0 -1 7 + 4463 298 1 Fe 8 3 2 -2 2 F dxy 2.235 3 0 -1 8 + 4464 298 1 Fe 9 3 2 -1 2 F dyz 2.235 3 0 -1 9 + 4465 298 1 Fe 10 3 2 0 2 F dz2 2.235 3 0 -1 10 + 4466 298 1 Fe 11 3 2 1 2 F dxz 2.235 3 0 -1 11 + 4467 298 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 0 -1 12 + 4468 298 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 0 -1 13 + 4469 298 1 Fe 14 4 1 0 1 T Ppz 6.001 3 0 -1 14 + 4470 298 1 Fe 15 4 1 1 1 T Ppx 6.001 3 0 -1 15 + 4471 299 1 Fe 1 4 0 0 1 F s 6.001 -3 0 -1 1 + 4472 299 1 Fe 2 4 0 0 2 F s 5.853 -3 0 -1 2 + 4473 299 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 0 -1 3 + 4474 299 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 0 -1 4 + 4475 299 1 Fe 5 3 2 0 1 F dz2 4.792 -3 0 -1 5 + 4476 299 1 Fe 6 3 2 1 1 F dxz 4.792 -3 0 -1 6 + 4477 299 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 0 -1 7 + 4478 299 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 0 -1 8 + 4479 299 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 0 -1 9 + 4480 299 1 Fe 10 3 2 0 2 F dz2 2.235 -3 0 -1 10 + 4481 299 1 Fe 11 3 2 1 2 F dxz 2.235 -3 0 -1 11 + 4482 299 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 0 -1 12 + 4483 299 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 0 -1 13 + 4484 299 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 0 -1 14 + 4485 299 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 0 -1 15 + 4486 300 1 Fe 1 4 0 0 1 F s 6.001 -2 0 -1 1 + 4487 300 1 Fe 2 4 0 0 2 F s 5.853 -2 0 -1 2 + 4488 300 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 0 -1 3 + 4489 300 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 0 -1 4 + 4490 300 1 Fe 5 3 2 0 1 F dz2 4.792 -2 0 -1 5 + 4491 300 1 Fe 6 3 2 1 1 F dxz 4.792 -2 0 -1 6 + 4492 300 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 0 -1 7 + 4493 300 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 0 -1 8 + 4494 300 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 0 -1 9 + 4495 300 1 Fe 10 3 2 0 2 F dz2 2.235 -2 0 -1 10 + 4496 300 1 Fe 11 3 2 1 2 F dxz 2.235 -2 0 -1 11 + 4497 300 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 0 -1 12 + 4498 300 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 0 -1 13 + 4499 300 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 0 -1 14 + 4500 300 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 0 -1 15 + 4501 301 1 Fe 1 4 0 0 1 F s 6.001 -1 0 -1 1 + 4502 301 1 Fe 2 4 0 0 2 F s 5.853 -1 0 -1 2 + 4503 301 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 0 -1 3 + 4504 301 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 0 -1 4 + 4505 301 1 Fe 5 3 2 0 1 F dz2 4.792 -1 0 -1 5 + 4506 301 1 Fe 6 3 2 1 1 F dxz 4.792 -1 0 -1 6 + 4507 301 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 0 -1 7 + 4508 301 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 0 -1 8 + 4509 301 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 0 -1 9 + 4510 301 1 Fe 10 3 2 0 2 F dz2 2.235 -1 0 -1 10 + 4511 301 1 Fe 11 3 2 1 2 F dxz 2.235 -1 0 -1 11 + 4512 301 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 0 -1 12 + 4513 301 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 0 -1 13 + 4514 301 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 0 -1 14 + 4515 301 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 0 -1 15 + 4516 302 1 Fe 1 4 0 0 1 F s 6.001 0 1 -1 1 + 4517 302 1 Fe 2 4 0 0 2 F s 5.853 0 1 -1 2 + 4518 302 1 Fe 3 3 2 -2 1 F dxy 4.792 0 1 -1 3 + 4519 302 1 Fe 4 3 2 -1 1 F dyz 4.792 0 1 -1 4 + 4520 302 1 Fe 5 3 2 0 1 F dz2 4.792 0 1 -1 5 + 4521 302 1 Fe 6 3 2 1 1 F dxz 4.792 0 1 -1 6 + 4522 302 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 1 -1 7 + 4523 302 1 Fe 8 3 2 -2 2 F dxy 2.235 0 1 -1 8 + 4524 302 1 Fe 9 3 2 -1 2 F dyz 2.235 0 1 -1 9 + 4525 302 1 Fe 10 3 2 0 2 F dz2 2.235 0 1 -1 10 + 4526 302 1 Fe 11 3 2 1 2 F dxz 2.235 0 1 -1 11 + 4527 302 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 1 -1 12 + 4528 302 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 1 -1 13 + 4529 302 1 Fe 14 4 1 0 1 T Ppz 6.001 0 1 -1 14 + 4530 302 1 Fe 15 4 1 1 1 T Ppx 6.001 0 1 -1 15 + 4531 303 1 Fe 1 4 0 0 1 F s 6.001 1 1 -1 1 + 4532 303 1 Fe 2 4 0 0 2 F s 5.853 1 1 -1 2 + 4533 303 1 Fe 3 3 2 -2 1 F dxy 4.792 1 1 -1 3 + 4534 303 1 Fe 4 3 2 -1 1 F dyz 4.792 1 1 -1 4 + 4535 303 1 Fe 5 3 2 0 1 F dz2 4.792 1 1 -1 5 + 4536 303 1 Fe 6 3 2 1 1 F dxz 4.792 1 1 -1 6 + 4537 303 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 1 -1 7 + 4538 303 1 Fe 8 3 2 -2 2 F dxy 2.235 1 1 -1 8 + 4539 303 1 Fe 9 3 2 -1 2 F dyz 2.235 1 1 -1 9 + 4540 303 1 Fe 10 3 2 0 2 F dz2 2.235 1 1 -1 10 + 4541 303 1 Fe 11 3 2 1 2 F dxz 2.235 1 1 -1 11 + 4542 303 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 1 -1 12 + 4543 303 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 1 -1 13 + 4544 303 1 Fe 14 4 1 0 1 T Ppz 6.001 1 1 -1 14 + 4545 303 1 Fe 15 4 1 1 1 T Ppx 6.001 1 1 -1 15 + 4546 304 1 Fe 1 4 0 0 1 F s 6.001 2 1 -1 1 + 4547 304 1 Fe 2 4 0 0 2 F s 5.853 2 1 -1 2 + 4548 304 1 Fe 3 3 2 -2 1 F dxy 4.792 2 1 -1 3 + 4549 304 1 Fe 4 3 2 -1 1 F dyz 4.792 2 1 -1 4 + 4550 304 1 Fe 5 3 2 0 1 F dz2 4.792 2 1 -1 5 + 4551 304 1 Fe 6 3 2 1 1 F dxz 4.792 2 1 -1 6 + 4552 304 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 1 -1 7 + 4553 304 1 Fe 8 3 2 -2 2 F dxy 2.235 2 1 -1 8 + 4554 304 1 Fe 9 3 2 -1 2 F dyz 2.235 2 1 -1 9 + 4555 304 1 Fe 10 3 2 0 2 F dz2 2.235 2 1 -1 10 + 4556 304 1 Fe 11 3 2 1 2 F dxz 2.235 2 1 -1 11 + 4557 304 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 1 -1 12 + 4558 304 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 1 -1 13 + 4559 304 1 Fe 14 4 1 0 1 T Ppz 6.001 2 1 -1 14 + 4560 304 1 Fe 15 4 1 1 1 T Ppx 6.001 2 1 -1 15 + 4561 305 1 Fe 1 4 0 0 1 F s 6.001 3 1 -1 1 + 4562 305 1 Fe 2 4 0 0 2 F s 5.853 3 1 -1 2 + 4563 305 1 Fe 3 3 2 -2 1 F dxy 4.792 3 1 -1 3 + 4564 305 1 Fe 4 3 2 -1 1 F dyz 4.792 3 1 -1 4 + 4565 305 1 Fe 5 3 2 0 1 F dz2 4.792 3 1 -1 5 + 4566 305 1 Fe 6 3 2 1 1 F dxz 4.792 3 1 -1 6 + 4567 305 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 1 -1 7 + 4568 305 1 Fe 8 3 2 -2 2 F dxy 2.235 3 1 -1 8 + 4569 305 1 Fe 9 3 2 -1 2 F dyz 2.235 3 1 -1 9 + 4570 305 1 Fe 10 3 2 0 2 F dz2 2.235 3 1 -1 10 + 4571 305 1 Fe 11 3 2 1 2 F dxz 2.235 3 1 -1 11 + 4572 305 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 1 -1 12 + 4573 305 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 1 -1 13 + 4574 305 1 Fe 14 4 1 0 1 T Ppz 6.001 3 1 -1 14 + 4575 305 1 Fe 15 4 1 1 1 T Ppx 6.001 3 1 -1 15 + 4576 306 1 Fe 1 4 0 0 1 F s 6.001 -3 1 -1 1 + 4577 306 1 Fe 2 4 0 0 2 F s 5.853 -3 1 -1 2 + 4578 306 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 1 -1 3 + 4579 306 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 1 -1 4 + 4580 306 1 Fe 5 3 2 0 1 F dz2 4.792 -3 1 -1 5 + 4581 306 1 Fe 6 3 2 1 1 F dxz 4.792 -3 1 -1 6 + 4582 306 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 1 -1 7 + 4583 306 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 1 -1 8 + 4584 306 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 1 -1 9 + 4585 306 1 Fe 10 3 2 0 2 F dz2 2.235 -3 1 -1 10 + 4586 306 1 Fe 11 3 2 1 2 F dxz 2.235 -3 1 -1 11 + 4587 306 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 1 -1 12 + 4588 306 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 1 -1 13 + 4589 306 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 1 -1 14 + 4590 306 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 1 -1 15 + 4591 307 1 Fe 1 4 0 0 1 F s 6.001 -2 1 -1 1 + 4592 307 1 Fe 2 4 0 0 2 F s 5.853 -2 1 -1 2 + 4593 307 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 1 -1 3 + 4594 307 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 1 -1 4 + 4595 307 1 Fe 5 3 2 0 1 F dz2 4.792 -2 1 -1 5 + 4596 307 1 Fe 6 3 2 1 1 F dxz 4.792 -2 1 -1 6 + 4597 307 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 1 -1 7 + 4598 307 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 1 -1 8 + 4599 307 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 1 -1 9 + 4600 307 1 Fe 10 3 2 0 2 F dz2 2.235 -2 1 -1 10 + 4601 307 1 Fe 11 3 2 1 2 F dxz 2.235 -2 1 -1 11 + 4602 307 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 1 -1 12 + 4603 307 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 1 -1 13 + 4604 307 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 1 -1 14 + 4605 307 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 1 -1 15 + 4606 308 1 Fe 1 4 0 0 1 F s 6.001 -1 1 -1 1 + 4607 308 1 Fe 2 4 0 0 2 F s 5.853 -1 1 -1 2 + 4608 308 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 1 -1 3 + 4609 308 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 1 -1 4 + 4610 308 1 Fe 5 3 2 0 1 F dz2 4.792 -1 1 -1 5 + 4611 308 1 Fe 6 3 2 1 1 F dxz 4.792 -1 1 -1 6 + 4612 308 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 1 -1 7 + 4613 308 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 1 -1 8 + 4614 308 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 1 -1 9 + 4615 308 1 Fe 10 3 2 0 2 F dz2 2.235 -1 1 -1 10 + 4616 308 1 Fe 11 3 2 1 2 F dxz 2.235 -1 1 -1 11 + 4617 308 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 1 -1 12 + 4618 308 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 1 -1 13 + 4619 308 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 1 -1 14 + 4620 308 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 1 -1 15 + 4621 309 1 Fe 1 4 0 0 1 F s 6.001 0 2 -1 1 + 4622 309 1 Fe 2 4 0 0 2 F s 5.853 0 2 -1 2 + 4623 309 1 Fe 3 3 2 -2 1 F dxy 4.792 0 2 -1 3 + 4624 309 1 Fe 4 3 2 -1 1 F dyz 4.792 0 2 -1 4 + 4625 309 1 Fe 5 3 2 0 1 F dz2 4.792 0 2 -1 5 + 4626 309 1 Fe 6 3 2 1 1 F dxz 4.792 0 2 -1 6 + 4627 309 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 2 -1 7 + 4628 309 1 Fe 8 3 2 -2 2 F dxy 2.235 0 2 -1 8 + 4629 309 1 Fe 9 3 2 -1 2 F dyz 2.235 0 2 -1 9 + 4630 309 1 Fe 10 3 2 0 2 F dz2 2.235 0 2 -1 10 + 4631 309 1 Fe 11 3 2 1 2 F dxz 2.235 0 2 -1 11 + 4632 309 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 2 -1 12 + 4633 309 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 2 -1 13 + 4634 309 1 Fe 14 4 1 0 1 T Ppz 6.001 0 2 -1 14 + 4635 309 1 Fe 15 4 1 1 1 T Ppx 6.001 0 2 -1 15 + 4636 310 1 Fe 1 4 0 0 1 F s 6.001 1 2 -1 1 + 4637 310 1 Fe 2 4 0 0 2 F s 5.853 1 2 -1 2 + 4638 310 1 Fe 3 3 2 -2 1 F dxy 4.792 1 2 -1 3 + 4639 310 1 Fe 4 3 2 -1 1 F dyz 4.792 1 2 -1 4 + 4640 310 1 Fe 5 3 2 0 1 F dz2 4.792 1 2 -1 5 + 4641 310 1 Fe 6 3 2 1 1 F dxz 4.792 1 2 -1 6 + 4642 310 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 2 -1 7 + 4643 310 1 Fe 8 3 2 -2 2 F dxy 2.235 1 2 -1 8 + 4644 310 1 Fe 9 3 2 -1 2 F dyz 2.235 1 2 -1 9 + 4645 310 1 Fe 10 3 2 0 2 F dz2 2.235 1 2 -1 10 + 4646 310 1 Fe 11 3 2 1 2 F dxz 2.235 1 2 -1 11 + 4647 310 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 2 -1 12 + 4648 310 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 2 -1 13 + 4649 310 1 Fe 14 4 1 0 1 T Ppz 6.001 1 2 -1 14 + 4650 310 1 Fe 15 4 1 1 1 T Ppx 6.001 1 2 -1 15 + 4651 311 1 Fe 1 4 0 0 1 F s 6.001 2 2 -1 1 + 4652 311 1 Fe 2 4 0 0 2 F s 5.853 2 2 -1 2 + 4653 311 1 Fe 3 3 2 -2 1 F dxy 4.792 2 2 -1 3 + 4654 311 1 Fe 4 3 2 -1 1 F dyz 4.792 2 2 -1 4 + 4655 311 1 Fe 5 3 2 0 1 F dz2 4.792 2 2 -1 5 + 4656 311 1 Fe 6 3 2 1 1 F dxz 4.792 2 2 -1 6 + 4657 311 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 2 -1 7 + 4658 311 1 Fe 8 3 2 -2 2 F dxy 2.235 2 2 -1 8 + 4659 311 1 Fe 9 3 2 -1 2 F dyz 2.235 2 2 -1 9 + 4660 311 1 Fe 10 3 2 0 2 F dz2 2.235 2 2 -1 10 + 4661 311 1 Fe 11 3 2 1 2 F dxz 2.235 2 2 -1 11 + 4662 311 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 2 -1 12 + 4663 311 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 2 -1 13 + 4664 311 1 Fe 14 4 1 0 1 T Ppz 6.001 2 2 -1 14 + 4665 311 1 Fe 15 4 1 1 1 T Ppx 6.001 2 2 -1 15 + 4666 312 1 Fe 1 4 0 0 1 F s 6.001 3 2 -1 1 + 4667 312 1 Fe 2 4 0 0 2 F s 5.853 3 2 -1 2 + 4668 312 1 Fe 3 3 2 -2 1 F dxy 4.792 3 2 -1 3 + 4669 312 1 Fe 4 3 2 -1 1 F dyz 4.792 3 2 -1 4 + 4670 312 1 Fe 5 3 2 0 1 F dz2 4.792 3 2 -1 5 + 4671 312 1 Fe 6 3 2 1 1 F dxz 4.792 3 2 -1 6 + 4672 312 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 2 -1 7 + 4673 312 1 Fe 8 3 2 -2 2 F dxy 2.235 3 2 -1 8 + 4674 312 1 Fe 9 3 2 -1 2 F dyz 2.235 3 2 -1 9 + 4675 312 1 Fe 10 3 2 0 2 F dz2 2.235 3 2 -1 10 + 4676 312 1 Fe 11 3 2 1 2 F dxz 2.235 3 2 -1 11 + 4677 312 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 2 -1 12 + 4678 312 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 2 -1 13 + 4679 312 1 Fe 14 4 1 0 1 T Ppz 6.001 3 2 -1 14 + 4680 312 1 Fe 15 4 1 1 1 T Ppx 6.001 3 2 -1 15 + 4681 313 1 Fe 1 4 0 0 1 F s 6.001 -3 2 -1 1 + 4682 313 1 Fe 2 4 0 0 2 F s 5.853 -3 2 -1 2 + 4683 313 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 2 -1 3 + 4684 313 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 2 -1 4 + 4685 313 1 Fe 5 3 2 0 1 F dz2 4.792 -3 2 -1 5 + 4686 313 1 Fe 6 3 2 1 1 F dxz 4.792 -3 2 -1 6 + 4687 313 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 2 -1 7 + 4688 313 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 2 -1 8 + 4689 313 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 2 -1 9 + 4690 313 1 Fe 10 3 2 0 2 F dz2 2.235 -3 2 -1 10 + 4691 313 1 Fe 11 3 2 1 2 F dxz 2.235 -3 2 -1 11 + 4692 313 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 2 -1 12 + 4693 313 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 2 -1 13 + 4694 313 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 2 -1 14 + 4695 313 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 2 -1 15 + 4696 314 1 Fe 1 4 0 0 1 F s 6.001 -2 2 -1 1 + 4697 314 1 Fe 2 4 0 0 2 F s 5.853 -2 2 -1 2 + 4698 314 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 2 -1 3 + 4699 314 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 2 -1 4 + 4700 314 1 Fe 5 3 2 0 1 F dz2 4.792 -2 2 -1 5 + 4701 314 1 Fe 6 3 2 1 1 F dxz 4.792 -2 2 -1 6 + 4702 314 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 2 -1 7 + 4703 314 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 2 -1 8 + 4704 314 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 2 -1 9 + 4705 314 1 Fe 10 3 2 0 2 F dz2 2.235 -2 2 -1 10 + 4706 314 1 Fe 11 3 2 1 2 F dxz 2.235 -2 2 -1 11 + 4707 314 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 2 -1 12 + 4708 314 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 2 -1 13 + 4709 314 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 2 -1 14 + 4710 314 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 2 -1 15 + 4711 315 1 Fe 1 4 0 0 1 F s 6.001 -1 2 -1 1 + 4712 315 1 Fe 2 4 0 0 2 F s 5.853 -1 2 -1 2 + 4713 315 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 2 -1 3 + 4714 315 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 2 -1 4 + 4715 315 1 Fe 5 3 2 0 1 F dz2 4.792 -1 2 -1 5 + 4716 315 1 Fe 6 3 2 1 1 F dxz 4.792 -1 2 -1 6 + 4717 315 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 2 -1 7 + 4718 315 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 2 -1 8 + 4719 315 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 2 -1 9 + 4720 315 1 Fe 10 3 2 0 2 F dz2 2.235 -1 2 -1 10 + 4721 315 1 Fe 11 3 2 1 2 F dxz 2.235 -1 2 -1 11 + 4722 315 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 2 -1 12 + 4723 315 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 2 -1 13 + 4724 315 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 2 -1 14 + 4725 315 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 2 -1 15 + 4726 316 1 Fe 1 4 0 0 1 F s 6.001 0 3 -1 1 + 4727 316 1 Fe 2 4 0 0 2 F s 5.853 0 3 -1 2 + 4728 316 1 Fe 3 3 2 -2 1 F dxy 4.792 0 3 -1 3 + 4729 316 1 Fe 4 3 2 -1 1 F dyz 4.792 0 3 -1 4 + 4730 316 1 Fe 5 3 2 0 1 F dz2 4.792 0 3 -1 5 + 4731 316 1 Fe 6 3 2 1 1 F dxz 4.792 0 3 -1 6 + 4732 316 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 3 -1 7 + 4733 316 1 Fe 8 3 2 -2 2 F dxy 2.235 0 3 -1 8 + 4734 316 1 Fe 9 3 2 -1 2 F dyz 2.235 0 3 -1 9 + 4735 316 1 Fe 10 3 2 0 2 F dz2 2.235 0 3 -1 10 + 4736 316 1 Fe 11 3 2 1 2 F dxz 2.235 0 3 -1 11 + 4737 316 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 3 -1 12 + 4738 316 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 3 -1 13 + 4739 316 1 Fe 14 4 1 0 1 T Ppz 6.001 0 3 -1 14 + 4740 316 1 Fe 15 4 1 1 1 T Ppx 6.001 0 3 -1 15 + 4741 317 1 Fe 1 4 0 0 1 F s 6.001 1 3 -1 1 + 4742 317 1 Fe 2 4 0 0 2 F s 5.853 1 3 -1 2 + 4743 317 1 Fe 3 3 2 -2 1 F dxy 4.792 1 3 -1 3 + 4744 317 1 Fe 4 3 2 -1 1 F dyz 4.792 1 3 -1 4 + 4745 317 1 Fe 5 3 2 0 1 F dz2 4.792 1 3 -1 5 + 4746 317 1 Fe 6 3 2 1 1 F dxz 4.792 1 3 -1 6 + 4747 317 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 3 -1 7 + 4748 317 1 Fe 8 3 2 -2 2 F dxy 2.235 1 3 -1 8 + 4749 317 1 Fe 9 3 2 -1 2 F dyz 2.235 1 3 -1 9 + 4750 317 1 Fe 10 3 2 0 2 F dz2 2.235 1 3 -1 10 + 4751 317 1 Fe 11 3 2 1 2 F dxz 2.235 1 3 -1 11 + 4752 317 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 3 -1 12 + 4753 317 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 3 -1 13 + 4754 317 1 Fe 14 4 1 0 1 T Ppz 6.001 1 3 -1 14 + 4755 317 1 Fe 15 4 1 1 1 T Ppx 6.001 1 3 -1 15 + 4756 318 1 Fe 1 4 0 0 1 F s 6.001 2 3 -1 1 + 4757 318 1 Fe 2 4 0 0 2 F s 5.853 2 3 -1 2 + 4758 318 1 Fe 3 3 2 -2 1 F dxy 4.792 2 3 -1 3 + 4759 318 1 Fe 4 3 2 -1 1 F dyz 4.792 2 3 -1 4 + 4760 318 1 Fe 5 3 2 0 1 F dz2 4.792 2 3 -1 5 + 4761 318 1 Fe 6 3 2 1 1 F dxz 4.792 2 3 -1 6 + 4762 318 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 3 -1 7 + 4763 318 1 Fe 8 3 2 -2 2 F dxy 2.235 2 3 -1 8 + 4764 318 1 Fe 9 3 2 -1 2 F dyz 2.235 2 3 -1 9 + 4765 318 1 Fe 10 3 2 0 2 F dz2 2.235 2 3 -1 10 + 4766 318 1 Fe 11 3 2 1 2 F dxz 2.235 2 3 -1 11 + 4767 318 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 3 -1 12 + 4768 318 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 3 -1 13 + 4769 318 1 Fe 14 4 1 0 1 T Ppz 6.001 2 3 -1 14 + 4770 318 1 Fe 15 4 1 1 1 T Ppx 6.001 2 3 -1 15 + 4771 319 1 Fe 1 4 0 0 1 F s 6.001 3 3 -1 1 + 4772 319 1 Fe 2 4 0 0 2 F s 5.853 3 3 -1 2 + 4773 319 1 Fe 3 3 2 -2 1 F dxy 4.792 3 3 -1 3 + 4774 319 1 Fe 4 3 2 -1 1 F dyz 4.792 3 3 -1 4 + 4775 319 1 Fe 5 3 2 0 1 F dz2 4.792 3 3 -1 5 + 4776 319 1 Fe 6 3 2 1 1 F dxz 4.792 3 3 -1 6 + 4777 319 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 3 -1 7 + 4778 319 1 Fe 8 3 2 -2 2 F dxy 2.235 3 3 -1 8 + 4779 319 1 Fe 9 3 2 -1 2 F dyz 2.235 3 3 -1 9 + 4780 319 1 Fe 10 3 2 0 2 F dz2 2.235 3 3 -1 10 + 4781 319 1 Fe 11 3 2 1 2 F dxz 2.235 3 3 -1 11 + 4782 319 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 3 -1 12 + 4783 319 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 3 -1 13 + 4784 319 1 Fe 14 4 1 0 1 T Ppz 6.001 3 3 -1 14 + 4785 319 1 Fe 15 4 1 1 1 T Ppx 6.001 3 3 -1 15 + 4786 320 1 Fe 1 4 0 0 1 F s 6.001 -3 3 -1 1 + 4787 320 1 Fe 2 4 0 0 2 F s 5.853 -3 3 -1 2 + 4788 320 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 3 -1 3 + 4789 320 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 3 -1 4 + 4790 320 1 Fe 5 3 2 0 1 F dz2 4.792 -3 3 -1 5 + 4791 320 1 Fe 6 3 2 1 1 F dxz 4.792 -3 3 -1 6 + 4792 320 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 3 -1 7 + 4793 320 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 3 -1 8 + 4794 320 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 3 -1 9 + 4795 320 1 Fe 10 3 2 0 2 F dz2 2.235 -3 3 -1 10 + 4796 320 1 Fe 11 3 2 1 2 F dxz 2.235 -3 3 -1 11 + 4797 320 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 3 -1 12 + 4798 320 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 3 -1 13 + 4799 320 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 3 -1 14 + 4800 320 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 3 -1 15 + 4801 321 1 Fe 1 4 0 0 1 F s 6.001 -2 3 -1 1 + 4802 321 1 Fe 2 4 0 0 2 F s 5.853 -2 3 -1 2 + 4803 321 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 3 -1 3 + 4804 321 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 3 -1 4 + 4805 321 1 Fe 5 3 2 0 1 F dz2 4.792 -2 3 -1 5 + 4806 321 1 Fe 6 3 2 1 1 F dxz 4.792 -2 3 -1 6 + 4807 321 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 3 -1 7 + 4808 321 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 3 -1 8 + 4809 321 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 3 -1 9 + 4810 321 1 Fe 10 3 2 0 2 F dz2 2.235 -2 3 -1 10 + 4811 321 1 Fe 11 3 2 1 2 F dxz 2.235 -2 3 -1 11 + 4812 321 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 3 -1 12 + 4813 321 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 3 -1 13 + 4814 321 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 3 -1 14 + 4815 321 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 3 -1 15 + 4816 322 1 Fe 1 4 0 0 1 F s 6.001 -1 3 -1 1 + 4817 322 1 Fe 2 4 0 0 2 F s 5.853 -1 3 -1 2 + 4818 322 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 3 -1 3 + 4819 322 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 3 -1 4 + 4820 322 1 Fe 5 3 2 0 1 F dz2 4.792 -1 3 -1 5 + 4821 322 1 Fe 6 3 2 1 1 F dxz 4.792 -1 3 -1 6 + 4822 322 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 3 -1 7 + 4823 322 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 3 -1 8 + 4824 322 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 3 -1 9 + 4825 322 1 Fe 10 3 2 0 2 F dz2 2.235 -1 3 -1 10 + 4826 322 1 Fe 11 3 2 1 2 F dxz 2.235 -1 3 -1 11 + 4827 322 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 3 -1 12 + 4828 322 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 3 -1 13 + 4829 322 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 3 -1 14 + 4830 322 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 3 -1 15 + 4831 323 1 Fe 1 4 0 0 1 F s 6.001 0 -3 -1 1 + 4832 323 1 Fe 2 4 0 0 2 F s 5.853 0 -3 -1 2 + 4833 323 1 Fe 3 3 2 -2 1 F dxy 4.792 0 -3 -1 3 + 4834 323 1 Fe 4 3 2 -1 1 F dyz 4.792 0 -3 -1 4 + 4835 323 1 Fe 5 3 2 0 1 F dz2 4.792 0 -3 -1 5 + 4836 323 1 Fe 6 3 2 1 1 F dxz 4.792 0 -3 -1 6 + 4837 323 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 -3 -1 7 + 4838 323 1 Fe 8 3 2 -2 2 F dxy 2.235 0 -3 -1 8 + 4839 323 1 Fe 9 3 2 -1 2 F dyz 2.235 0 -3 -1 9 + 4840 323 1 Fe 10 3 2 0 2 F dz2 2.235 0 -3 -1 10 + 4841 323 1 Fe 11 3 2 1 2 F dxz 2.235 0 -3 -1 11 + 4842 323 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 -3 -1 12 + 4843 323 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 -3 -1 13 + 4844 323 1 Fe 14 4 1 0 1 T Ppz 6.001 0 -3 -1 14 + 4845 323 1 Fe 15 4 1 1 1 T Ppx 6.001 0 -3 -1 15 + 4846 324 1 Fe 1 4 0 0 1 F s 6.001 1 -3 -1 1 + 4847 324 1 Fe 2 4 0 0 2 F s 5.853 1 -3 -1 2 + 4848 324 1 Fe 3 3 2 -2 1 F dxy 4.792 1 -3 -1 3 + 4849 324 1 Fe 4 3 2 -1 1 F dyz 4.792 1 -3 -1 4 + 4850 324 1 Fe 5 3 2 0 1 F dz2 4.792 1 -3 -1 5 + 4851 324 1 Fe 6 3 2 1 1 F dxz 4.792 1 -3 -1 6 + 4852 324 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 -3 -1 7 + 4853 324 1 Fe 8 3 2 -2 2 F dxy 2.235 1 -3 -1 8 + 4854 324 1 Fe 9 3 2 -1 2 F dyz 2.235 1 -3 -1 9 + 4855 324 1 Fe 10 3 2 0 2 F dz2 2.235 1 -3 -1 10 + 4856 324 1 Fe 11 3 2 1 2 F dxz 2.235 1 -3 -1 11 + 4857 324 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 -3 -1 12 + 4858 324 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 -3 -1 13 + 4859 324 1 Fe 14 4 1 0 1 T Ppz 6.001 1 -3 -1 14 + 4860 324 1 Fe 15 4 1 1 1 T Ppx 6.001 1 -3 -1 15 + 4861 325 1 Fe 1 4 0 0 1 F s 6.001 2 -3 -1 1 + 4862 325 1 Fe 2 4 0 0 2 F s 5.853 2 -3 -1 2 + 4863 325 1 Fe 3 3 2 -2 1 F dxy 4.792 2 -3 -1 3 + 4864 325 1 Fe 4 3 2 -1 1 F dyz 4.792 2 -3 -1 4 + 4865 325 1 Fe 5 3 2 0 1 F dz2 4.792 2 -3 -1 5 + 4866 325 1 Fe 6 3 2 1 1 F dxz 4.792 2 -3 -1 6 + 4867 325 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 -3 -1 7 + 4868 325 1 Fe 8 3 2 -2 2 F dxy 2.235 2 -3 -1 8 + 4869 325 1 Fe 9 3 2 -1 2 F dyz 2.235 2 -3 -1 9 + 4870 325 1 Fe 10 3 2 0 2 F dz2 2.235 2 -3 -1 10 + 4871 325 1 Fe 11 3 2 1 2 F dxz 2.235 2 -3 -1 11 + 4872 325 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 -3 -1 12 + 4873 325 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 -3 -1 13 + 4874 325 1 Fe 14 4 1 0 1 T Ppz 6.001 2 -3 -1 14 + 4875 325 1 Fe 15 4 1 1 1 T Ppx 6.001 2 -3 -1 15 + 4876 326 1 Fe 1 4 0 0 1 F s 6.001 3 -3 -1 1 + 4877 326 1 Fe 2 4 0 0 2 F s 5.853 3 -3 -1 2 + 4878 326 1 Fe 3 3 2 -2 1 F dxy 4.792 3 -3 -1 3 + 4879 326 1 Fe 4 3 2 -1 1 F dyz 4.792 3 -3 -1 4 + 4880 326 1 Fe 5 3 2 0 1 F dz2 4.792 3 -3 -1 5 + 4881 326 1 Fe 6 3 2 1 1 F dxz 4.792 3 -3 -1 6 + 4882 326 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 -3 -1 7 + 4883 326 1 Fe 8 3 2 -2 2 F dxy 2.235 3 -3 -1 8 + 4884 326 1 Fe 9 3 2 -1 2 F dyz 2.235 3 -3 -1 9 + 4885 326 1 Fe 10 3 2 0 2 F dz2 2.235 3 -3 -1 10 + 4886 326 1 Fe 11 3 2 1 2 F dxz 2.235 3 -3 -1 11 + 4887 326 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 -3 -1 12 + 4888 326 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 -3 -1 13 + 4889 326 1 Fe 14 4 1 0 1 T Ppz 6.001 3 -3 -1 14 + 4890 326 1 Fe 15 4 1 1 1 T Ppx 6.001 3 -3 -1 15 + 4891 327 1 Fe 1 4 0 0 1 F s 6.001 -3 -3 -1 1 + 4892 327 1 Fe 2 4 0 0 2 F s 5.853 -3 -3 -1 2 + 4893 327 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 -3 -1 3 + 4894 327 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 -3 -1 4 + 4895 327 1 Fe 5 3 2 0 1 F dz2 4.792 -3 -3 -1 5 + 4896 327 1 Fe 6 3 2 1 1 F dxz 4.792 -3 -3 -1 6 + 4897 327 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 -3 -1 7 + 4898 327 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 -3 -1 8 + 4899 327 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 -3 -1 9 + 4900 327 1 Fe 10 3 2 0 2 F dz2 2.235 -3 -3 -1 10 + 4901 327 1 Fe 11 3 2 1 2 F dxz 2.235 -3 -3 -1 11 + 4902 327 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 -3 -1 12 + 4903 327 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 -3 -1 13 + 4904 327 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 -3 -1 14 + 4905 327 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 -3 -1 15 + 4906 328 1 Fe 1 4 0 0 1 F s 6.001 -2 -3 -1 1 + 4907 328 1 Fe 2 4 0 0 2 F s 5.853 -2 -3 -1 2 + 4908 328 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 -3 -1 3 + 4909 328 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 -3 -1 4 + 4910 328 1 Fe 5 3 2 0 1 F dz2 4.792 -2 -3 -1 5 + 4911 328 1 Fe 6 3 2 1 1 F dxz 4.792 -2 -3 -1 6 + 4912 328 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 -3 -1 7 + 4913 328 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 -3 -1 8 + 4914 328 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 -3 -1 9 + 4915 328 1 Fe 10 3 2 0 2 F dz2 2.235 -2 -3 -1 10 + 4916 328 1 Fe 11 3 2 1 2 F dxz 2.235 -2 -3 -1 11 + 4917 328 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 -3 -1 12 + 4918 328 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 -3 -1 13 + 4919 328 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 -3 -1 14 + 4920 328 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 -3 -1 15 + 4921 329 1 Fe 1 4 0 0 1 F s 6.001 -1 -3 -1 1 + 4922 329 1 Fe 2 4 0 0 2 F s 5.853 -1 -3 -1 2 + 4923 329 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 -3 -1 3 + 4924 329 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 -3 -1 4 + 4925 329 1 Fe 5 3 2 0 1 F dz2 4.792 -1 -3 -1 5 + 4926 329 1 Fe 6 3 2 1 1 F dxz 4.792 -1 -3 -1 6 + 4927 329 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 -3 -1 7 + 4928 329 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 -3 -1 8 + 4929 329 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 -3 -1 9 + 4930 329 1 Fe 10 3 2 0 2 F dz2 2.235 -1 -3 -1 10 + 4931 329 1 Fe 11 3 2 1 2 F dxz 2.235 -1 -3 -1 11 + 4932 329 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 -3 -1 12 + 4933 329 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 -3 -1 13 + 4934 329 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 -3 -1 14 + 4935 329 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 -3 -1 15 + 4936 330 1 Fe 1 4 0 0 1 F s 6.001 0 -2 -1 1 + 4937 330 1 Fe 2 4 0 0 2 F s 5.853 0 -2 -1 2 + 4938 330 1 Fe 3 3 2 -2 1 F dxy 4.792 0 -2 -1 3 + 4939 330 1 Fe 4 3 2 -1 1 F dyz 4.792 0 -2 -1 4 + 4940 330 1 Fe 5 3 2 0 1 F dz2 4.792 0 -2 -1 5 + 4941 330 1 Fe 6 3 2 1 1 F dxz 4.792 0 -2 -1 6 + 4942 330 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 -2 -1 7 + 4943 330 1 Fe 8 3 2 -2 2 F dxy 2.235 0 -2 -1 8 + 4944 330 1 Fe 9 3 2 -1 2 F dyz 2.235 0 -2 -1 9 + 4945 330 1 Fe 10 3 2 0 2 F dz2 2.235 0 -2 -1 10 + 4946 330 1 Fe 11 3 2 1 2 F dxz 2.235 0 -2 -1 11 + 4947 330 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 -2 -1 12 + 4948 330 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 -2 -1 13 + 4949 330 1 Fe 14 4 1 0 1 T Ppz 6.001 0 -2 -1 14 + 4950 330 1 Fe 15 4 1 1 1 T Ppx 6.001 0 -2 -1 15 + 4951 331 1 Fe 1 4 0 0 1 F s 6.001 1 -2 -1 1 + 4952 331 1 Fe 2 4 0 0 2 F s 5.853 1 -2 -1 2 + 4953 331 1 Fe 3 3 2 -2 1 F dxy 4.792 1 -2 -1 3 + 4954 331 1 Fe 4 3 2 -1 1 F dyz 4.792 1 -2 -1 4 + 4955 331 1 Fe 5 3 2 0 1 F dz2 4.792 1 -2 -1 5 + 4956 331 1 Fe 6 3 2 1 1 F dxz 4.792 1 -2 -1 6 + 4957 331 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 -2 -1 7 + 4958 331 1 Fe 8 3 2 -2 2 F dxy 2.235 1 -2 -1 8 + 4959 331 1 Fe 9 3 2 -1 2 F dyz 2.235 1 -2 -1 9 + 4960 331 1 Fe 10 3 2 0 2 F dz2 2.235 1 -2 -1 10 + 4961 331 1 Fe 11 3 2 1 2 F dxz 2.235 1 -2 -1 11 + 4962 331 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 -2 -1 12 + 4963 331 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 -2 -1 13 + 4964 331 1 Fe 14 4 1 0 1 T Ppz 6.001 1 -2 -1 14 + 4965 331 1 Fe 15 4 1 1 1 T Ppx 6.001 1 -2 -1 15 + 4966 332 1 Fe 1 4 0 0 1 F s 6.001 2 -2 -1 1 + 4967 332 1 Fe 2 4 0 0 2 F s 5.853 2 -2 -1 2 + 4968 332 1 Fe 3 3 2 -2 1 F dxy 4.792 2 -2 -1 3 + 4969 332 1 Fe 4 3 2 -1 1 F dyz 4.792 2 -2 -1 4 + 4970 332 1 Fe 5 3 2 0 1 F dz2 4.792 2 -2 -1 5 + 4971 332 1 Fe 6 3 2 1 1 F dxz 4.792 2 -2 -1 6 + 4972 332 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 -2 -1 7 + 4973 332 1 Fe 8 3 2 -2 2 F dxy 2.235 2 -2 -1 8 + 4974 332 1 Fe 9 3 2 -1 2 F dyz 2.235 2 -2 -1 9 + 4975 332 1 Fe 10 3 2 0 2 F dz2 2.235 2 -2 -1 10 + 4976 332 1 Fe 11 3 2 1 2 F dxz 2.235 2 -2 -1 11 + 4977 332 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 -2 -1 12 + 4978 332 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 -2 -1 13 + 4979 332 1 Fe 14 4 1 0 1 T Ppz 6.001 2 -2 -1 14 + 4980 332 1 Fe 15 4 1 1 1 T Ppx 6.001 2 -2 -1 15 + 4981 333 1 Fe 1 4 0 0 1 F s 6.001 3 -2 -1 1 + 4982 333 1 Fe 2 4 0 0 2 F s 5.853 3 -2 -1 2 + 4983 333 1 Fe 3 3 2 -2 1 F dxy 4.792 3 -2 -1 3 + 4984 333 1 Fe 4 3 2 -1 1 F dyz 4.792 3 -2 -1 4 + 4985 333 1 Fe 5 3 2 0 1 F dz2 4.792 3 -2 -1 5 + 4986 333 1 Fe 6 3 2 1 1 F dxz 4.792 3 -2 -1 6 + 4987 333 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 -2 -1 7 + 4988 333 1 Fe 8 3 2 -2 2 F dxy 2.235 3 -2 -1 8 + 4989 333 1 Fe 9 3 2 -1 2 F dyz 2.235 3 -2 -1 9 + 4990 333 1 Fe 10 3 2 0 2 F dz2 2.235 3 -2 -1 10 + 4991 333 1 Fe 11 3 2 1 2 F dxz 2.235 3 -2 -1 11 + 4992 333 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 -2 -1 12 + 4993 333 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 -2 -1 13 + 4994 333 1 Fe 14 4 1 0 1 T Ppz 6.001 3 -2 -1 14 + 4995 333 1 Fe 15 4 1 1 1 T Ppx 6.001 3 -2 -1 15 + 4996 334 1 Fe 1 4 0 0 1 F s 6.001 -3 -2 -1 1 + 4997 334 1 Fe 2 4 0 0 2 F s 5.853 -3 -2 -1 2 + 4998 334 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 -2 -1 3 + 4999 334 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 -2 -1 4 + 5000 334 1 Fe 5 3 2 0 1 F dz2 4.792 -3 -2 -1 5 + 5001 334 1 Fe 6 3 2 1 1 F dxz 4.792 -3 -2 -1 6 + 5002 334 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 -2 -1 7 + 5003 334 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 -2 -1 8 + 5004 334 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 -2 -1 9 + 5005 334 1 Fe 10 3 2 0 2 F dz2 2.235 -3 -2 -1 10 + 5006 334 1 Fe 11 3 2 1 2 F dxz 2.235 -3 -2 -1 11 + 5007 334 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 -2 -1 12 + 5008 334 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 -2 -1 13 + 5009 334 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 -2 -1 14 + 5010 334 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 -2 -1 15 + 5011 335 1 Fe 1 4 0 0 1 F s 6.001 -2 -2 -1 1 + 5012 335 1 Fe 2 4 0 0 2 F s 5.853 -2 -2 -1 2 + 5013 335 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 -2 -1 3 + 5014 335 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 -2 -1 4 + 5015 335 1 Fe 5 3 2 0 1 F dz2 4.792 -2 -2 -1 5 + 5016 335 1 Fe 6 3 2 1 1 F dxz 4.792 -2 -2 -1 6 + 5017 335 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 -2 -1 7 + 5018 335 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 -2 -1 8 + 5019 335 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 -2 -1 9 + 5020 335 1 Fe 10 3 2 0 2 F dz2 2.235 -2 -2 -1 10 + 5021 335 1 Fe 11 3 2 1 2 F dxz 2.235 -2 -2 -1 11 + 5022 335 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 -2 -1 12 + 5023 335 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 -2 -1 13 + 5024 335 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 -2 -1 14 + 5025 335 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 -2 -1 15 + 5026 336 1 Fe 1 4 0 0 1 F s 6.001 -1 -2 -1 1 + 5027 336 1 Fe 2 4 0 0 2 F s 5.853 -1 -2 -1 2 + 5028 336 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 -2 -1 3 + 5029 336 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 -2 -1 4 + 5030 336 1 Fe 5 3 2 0 1 F dz2 4.792 -1 -2 -1 5 + 5031 336 1 Fe 6 3 2 1 1 F dxz 4.792 -1 -2 -1 6 + 5032 336 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 -2 -1 7 + 5033 336 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 -2 -1 8 + 5034 336 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 -2 -1 9 + 5035 336 1 Fe 10 3 2 0 2 F dz2 2.235 -1 -2 -1 10 + 5036 336 1 Fe 11 3 2 1 2 F dxz 2.235 -1 -2 -1 11 + 5037 336 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 -2 -1 12 + 5038 336 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 -2 -1 13 + 5039 336 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 -2 -1 14 + 5040 336 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 -2 -1 15 + 5041 337 1 Fe 1 4 0 0 1 F s 6.001 0 -1 -1 1 + 5042 337 1 Fe 2 4 0 0 2 F s 5.853 0 -1 -1 2 + 5043 337 1 Fe 3 3 2 -2 1 F dxy 4.792 0 -1 -1 3 + 5044 337 1 Fe 4 3 2 -1 1 F dyz 4.792 0 -1 -1 4 + 5045 337 1 Fe 5 3 2 0 1 F dz2 4.792 0 -1 -1 5 + 5046 337 1 Fe 6 3 2 1 1 F dxz 4.792 0 -1 -1 6 + 5047 337 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 -1 -1 7 + 5048 337 1 Fe 8 3 2 -2 2 F dxy 2.235 0 -1 -1 8 + 5049 337 1 Fe 9 3 2 -1 2 F dyz 2.235 0 -1 -1 9 + 5050 337 1 Fe 10 3 2 0 2 F dz2 2.235 0 -1 -1 10 + 5051 337 1 Fe 11 3 2 1 2 F dxz 2.235 0 -1 -1 11 + 5052 337 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 -1 -1 12 + 5053 337 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 -1 -1 13 + 5054 337 1 Fe 14 4 1 0 1 T Ppz 6.001 0 -1 -1 14 + 5055 337 1 Fe 15 4 1 1 1 T Ppx 6.001 0 -1 -1 15 + 5056 338 1 Fe 1 4 0 0 1 F s 6.001 1 -1 -1 1 + 5057 338 1 Fe 2 4 0 0 2 F s 5.853 1 -1 -1 2 + 5058 338 1 Fe 3 3 2 -2 1 F dxy 4.792 1 -1 -1 3 + 5059 338 1 Fe 4 3 2 -1 1 F dyz 4.792 1 -1 -1 4 + 5060 338 1 Fe 5 3 2 0 1 F dz2 4.792 1 -1 -1 5 + 5061 338 1 Fe 6 3 2 1 1 F dxz 4.792 1 -1 -1 6 + 5062 338 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 -1 -1 7 + 5063 338 1 Fe 8 3 2 -2 2 F dxy 2.235 1 -1 -1 8 + 5064 338 1 Fe 9 3 2 -1 2 F dyz 2.235 1 -1 -1 9 + 5065 338 1 Fe 10 3 2 0 2 F dz2 2.235 1 -1 -1 10 + 5066 338 1 Fe 11 3 2 1 2 F dxz 2.235 1 -1 -1 11 + 5067 338 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 -1 -1 12 + 5068 338 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 -1 -1 13 + 5069 338 1 Fe 14 4 1 0 1 T Ppz 6.001 1 -1 -1 14 + 5070 338 1 Fe 15 4 1 1 1 T Ppx 6.001 1 -1 -1 15 + 5071 339 1 Fe 1 4 0 0 1 F s 6.001 2 -1 -1 1 + 5072 339 1 Fe 2 4 0 0 2 F s 5.853 2 -1 -1 2 + 5073 339 1 Fe 3 3 2 -2 1 F dxy 4.792 2 -1 -1 3 + 5074 339 1 Fe 4 3 2 -1 1 F dyz 4.792 2 -1 -1 4 + 5075 339 1 Fe 5 3 2 0 1 F dz2 4.792 2 -1 -1 5 + 5076 339 1 Fe 6 3 2 1 1 F dxz 4.792 2 -1 -1 6 + 5077 339 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 -1 -1 7 + 5078 339 1 Fe 8 3 2 -2 2 F dxy 2.235 2 -1 -1 8 + 5079 339 1 Fe 9 3 2 -1 2 F dyz 2.235 2 -1 -1 9 + 5080 339 1 Fe 10 3 2 0 2 F dz2 2.235 2 -1 -1 10 + 5081 339 1 Fe 11 3 2 1 2 F dxz 2.235 2 -1 -1 11 + 5082 339 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 -1 -1 12 + 5083 339 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 -1 -1 13 + 5084 339 1 Fe 14 4 1 0 1 T Ppz 6.001 2 -1 -1 14 + 5085 339 1 Fe 15 4 1 1 1 T Ppx 6.001 2 -1 -1 15 + 5086 340 1 Fe 1 4 0 0 1 F s 6.001 3 -1 -1 1 + 5087 340 1 Fe 2 4 0 0 2 F s 5.853 3 -1 -1 2 + 5088 340 1 Fe 3 3 2 -2 1 F dxy 4.792 3 -1 -1 3 + 5089 340 1 Fe 4 3 2 -1 1 F dyz 4.792 3 -1 -1 4 + 5090 340 1 Fe 5 3 2 0 1 F dz2 4.792 3 -1 -1 5 + 5091 340 1 Fe 6 3 2 1 1 F dxz 4.792 3 -1 -1 6 + 5092 340 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 -1 -1 7 + 5093 340 1 Fe 8 3 2 -2 2 F dxy 2.235 3 -1 -1 8 + 5094 340 1 Fe 9 3 2 -1 2 F dyz 2.235 3 -1 -1 9 + 5095 340 1 Fe 10 3 2 0 2 F dz2 2.235 3 -1 -1 10 + 5096 340 1 Fe 11 3 2 1 2 F dxz 2.235 3 -1 -1 11 + 5097 340 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 -1 -1 12 + 5098 340 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 -1 -1 13 + 5099 340 1 Fe 14 4 1 0 1 T Ppz 6.001 3 -1 -1 14 + 5100 340 1 Fe 15 4 1 1 1 T Ppx 6.001 3 -1 -1 15 + 5101 341 1 Fe 1 4 0 0 1 F s 6.001 -3 -1 -1 1 + 5102 341 1 Fe 2 4 0 0 2 F s 5.853 -3 -1 -1 2 + 5103 341 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 -1 -1 3 + 5104 341 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 -1 -1 4 + 5105 341 1 Fe 5 3 2 0 1 F dz2 4.792 -3 -1 -1 5 + 5106 341 1 Fe 6 3 2 1 1 F dxz 4.792 -3 -1 -1 6 + 5107 341 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 -1 -1 7 + 5108 341 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 -1 -1 8 + 5109 341 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 -1 -1 9 + 5110 341 1 Fe 10 3 2 0 2 F dz2 2.235 -3 -1 -1 10 + 5111 341 1 Fe 11 3 2 1 2 F dxz 2.235 -3 -1 -1 11 + 5112 341 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 -1 -1 12 + 5113 341 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 -1 -1 13 + 5114 341 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 -1 -1 14 + 5115 341 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 -1 -1 15 + 5116 342 1 Fe 1 4 0 0 1 F s 6.001 -2 -1 -1 1 + 5117 342 1 Fe 2 4 0 0 2 F s 5.853 -2 -1 -1 2 + 5118 342 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 -1 -1 3 + 5119 342 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 -1 -1 4 + 5120 342 1 Fe 5 3 2 0 1 F dz2 4.792 -2 -1 -1 5 + 5121 342 1 Fe 6 3 2 1 1 F dxz 4.792 -2 -1 -1 6 + 5122 342 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 -1 -1 7 + 5123 342 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 -1 -1 8 + 5124 342 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 -1 -1 9 + 5125 342 1 Fe 10 3 2 0 2 F dz2 2.235 -2 -1 -1 10 + 5126 342 1 Fe 11 3 2 1 2 F dxz 2.235 -2 -1 -1 11 + 5127 342 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 -1 -1 12 + 5128 342 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 -1 -1 13 + 5129 342 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 -1 -1 14 + 5130 342 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 -1 -1 15 + 5131 343 1 Fe 1 4 0 0 1 F s 6.001 -1 -1 -1 1 + 5132 343 1 Fe 2 4 0 0 2 F s 5.853 -1 -1 -1 2 + 5133 343 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 -1 -1 3 + 5134 343 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 -1 -1 4 + 5135 343 1 Fe 5 3 2 0 1 F dz2 4.792 -1 -1 -1 5 + 5136 343 1 Fe 6 3 2 1 1 F dxz 4.792 -1 -1 -1 6 + 5137 343 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 -1 -1 7 + 5138 343 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 -1 -1 8 + 5139 343 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 -1 -1 9 + 5140 343 1 Fe 10 3 2 0 2 F dz2 2.235 -1 -1 -1 10 + 5141 343 1 Fe 11 3 2 1 2 F dxz 2.235 -1 -1 -1 11 + 5142 343 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 -1 -1 12 + 5143 343 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 -1 -1 13 + 5144 343 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 -1 -1 14 + 5145 343 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 -1 -1 15 + +Column codes: + io = Orbital index in supercell + ia = Atom to which orbital belongs + is = Atomic species index +spec = Atomic species label + iao = Orbital index within atom + n = Principal quantum number + l = Angular mumentum quantum number + m = Magnetic quantum number of (real) orbital: + m<0 => sin(m*phi), m>=0 => cos(m*phi) + z = Zeta index of orbital + p = Is this a polarization orbital? (False|True) + sym = Symmetry name of real orbital + rc = Cutoff radius of orbital (Bohr) + isc = Unit cell indexes to which orbital belongs: + center(io) = center(iuo) + sum_(i=1:3) cell_vec(i) * isc(i) + iuo = Equivalent orbital in first unit cell + diff --git a/tests/data/parsers/siesta/Fe/Fe.STRUCT_OUT b/tests/data/parsers/siesta/Fe/Fe.STRUCT_OUT new file mode 100644 index 0000000000..9dd99a6d62 --- /dev/null +++ b/tests/data/parsers/siesta/Fe/Fe.STRUCT_OUT @@ -0,0 +1,5 @@ + 1.435000000 1.435000000 1.435000000 + 1.435000000 -1.435000000 1.435000000 + 1.435000000 1.435000000 -1.435000000 + 1 + 1 26 0.000000000 0.000000000 0.000000000 diff --git a/tests/data/parsers/siesta/Fe/Fe.XV b/tests/data/parsers/siesta/Fe/Fe.XV new file mode 100644 index 0000000000..99fb21bf93 --- /dev/null +++ b/tests/data/parsers/siesta/Fe/Fe.XV @@ -0,0 +1,5 @@ + 2.711758070 2.711758070 2.711758070 0.000000000 0.000000000 0.000000000 + 2.711758070 -2.711758070 2.711758070 0.000000000 0.000000000 0.000000000 + 2.711758070 2.711758070 -2.711758070 0.000000000 0.000000000 0.000000000 + 1 + 1 26 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 diff --git a/tests/data/parsers/siesta/Fe/Fe.alloc b/tests/data/parsers/siesta/Fe/Fe.alloc new file mode 100644 index 0000000000..9e6460c945 --- /dev/null +++ b/tests/data/parsers/siesta/Fe/Fe.alloc @@ -0,0 +1,29 @@ + + +Allocation summary at 2016/07/07 09:12:30.315 +02:00 + +Present memory all nodes : 0.000000 MB +Added peak mem all nodes : 0.000000 MB +Min peak memory in a node: 0.000000 MB +Max peak memory in a node: 0.000000 MB + +Maximum peak of memory occurred in node: 0 + +Present memory allocation: 0.000000 MB +Maximum memory allocation: 0.000000 MB +Occurred after allocating: +In routine: + +Allocation summary at 2016/07/07 09:12:30.316 +02:00 + +Present memory all nodes : 0.000000 MB +Added peak mem all nodes : 0.000000 MB +Min peak memory in a node: 0.000000 MB +Max peak memory in a node: 0.000000 MB + +Maximum peak of memory occurred in node: 1 + +Present memory allocation: 0.000000 MB +Maximum memory allocation: 0.000000 MB +Occurred after allocating: +In routine: diff --git a/tests/data/parsers/siesta/Fe/Fe.bands b/tests/data/parsers/siesta/Fe/Fe.bands new file mode 100644 index 0000000000..aa65d32439 --- /dev/null +++ b/tests/data/parsers/siesta/Fe/Fe.bands @@ -0,0 +1,403 @@ + -5.89300246620492 + 0.000000000000000E+000 3.80018206581390 + -14.5636169769593 160.775728292615 + 15 2 131 + 0.000000 -14.5636 -8.2196 -8.2173 -8.2173 -7.0468 -7.0468 31.0569 31.0569 31.0746 31.0876 + 37.6604 37.6604 50.3861 50.3861 50.3898 -14.3942 -6.0405 -6.0295 -6.0295 -4.0724 + -4.0724 31.8847 31.8847 31.8957 33.4288 38.7135 38.7136 51.0320 51.0320 51.0397 + 0.028963 -14.5509 -8.2192 -8.2175 -8.2144 -7.0524 -7.0446 30.9449 30.9562 31.0779 31.0988 + 37.5494 37.6924 50.2839 50.3808 50.3833 -14.3813 -6.0400 -6.0301 -6.0269 -4.0793 + -4.0695 31.7695 31.7766 31.9028 33.4400 38.6018 38.7445 50.9322 51.0303 51.0356 + 0.057925 -14.5128 -8.2193 -8.2178 -8.2044 -7.0691 -7.0379 30.6118 30.6233 31.1209 31.1337 + 37.2214 37.7884 49.9829 50.3675 50.3701 -14.3429 -6.0403 -6.0318 -6.0167 -4.1002 + -4.0609 31.4270 31.4341 31.9456 33.4741 38.2714 38.8371 50.6351 51.0275 51.0328 + 0.086888 -14.4493 -8.2196 -8.2181 -8.1874 -7.0967 -7.0269 30.0666 30.0778 31.1928 31.1948 + 36.6904 37.9476 49.5107 50.3530 50.3559 -14.2789 -6.0423 -6.0344 -5.9983 -4.1349 + -4.0469 30.8673 30.8743 32.0173 33.5321 37.7368 38.9906 50.1707 51.0297 51.0350 + 0.115851 -14.3608 -8.2198 -8.2182 -8.1638 -7.1353 -7.0117 29.3262 29.3368 31.2826 31.2964 + 35.9782 38.1692 48.9081 50.3472 50.3505 -14.1895 -6.0452 -6.0376 -5.9721 -4.1833 + -4.0276 30.1086 30.1153 32.1184 33.6163 37.0202 39.2037 49.5812 51.0452 51.0506 + 0.144813 -14.2474 -8.2194 -8.2179 -8.1335 -7.1845 -6.9923 28.4157 28.4258 31.4049 31.4294 + 35.1125 38.4526 48.2249 50.3602 50.3639 -14.0748 -6.0486 -6.0411 -5.9384 -4.2451 + -4.0034 29.1779 29.1843 32.2495 33.7296 36.1498 39.4748 48.9192 51.0826 51.0881 + 0.173776 -14.1096 -8.2181 -8.2166 -8.0969 -7.2441 -6.9690 27.3686 27.3779 31.5657 31.5935 + 34.1239 38.7984 47.5160 50.4002 50.4044 -13.9350 -6.0517 -6.0443 -5.8974 -4.3199 + -3.9747 28.1104 28.1165 32.4115 33.8754 35.1567 39.8031 48.2423 51.1486 51.1542 + 0.202739 -13.9479 -8.2155 -8.2140 -8.0541 -7.3138 -6.9420 26.2234 26.2321 31.7693 31.7899 + 33.0442 39.2120 46.8367 50.4719 50.4766 -13.7704 -6.0542 -6.0468 -5.8495 -4.4074 + -3.9422 26.9462 26.9518 32.6053 34.0549 34.0732 40.1923 47.6095 51.2462 51.2520 + 0.231702 -13.7629 -8.2109 -8.2094 -8.0053 -7.3930 -6.9112 25.0201 25.0281 31.9039 32.0148 + 32.0198 39.7095 46.2389 50.5756 50.5808 -13.5814 -6.0552 -6.0479 -5.7948 -4.5071 + -3.9064 25.7262 25.7315 32.8322 32.9303 34.2626 40.6565 47.0770 51.3750 51.3809 + 0.260664 -13.5556 -8.2039 -8.2024 -7.9507 -7.4815 -6.8767 23.7958 23.8031 30.7307 32.2840 + 32.2905 40.3264 45.7697 50.7075 50.7132 -13.3684 -6.0540 -6.0468 -5.7337 -4.6184 + -3.8678 24.4883 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2.796885 'Gamma' + 3.800182 'P' diff --git a/tests/data/parsers/siesta/Fe/Fe.fdf b/tests/data/parsers/siesta/Fe/Fe.fdf new file mode 100644 index 0000000000..abe9b8947e --- /dev/null +++ b/tests/data/parsers/siesta/Fe/Fe.fdf @@ -0,0 +1,89 @@ +# $Id: Fe.fdf,v 1.1 1999/04/20 12:52:43 emilio Exp $ +# ----------------------------------------------------------------------------- +# FDF for bcc iron +# +# GGA, Ferromagnetic. +# Scalar-relativistic pseudopotential with non-linear partial-core correction +# +# E. Artacho, April 1999 +# ----------------------------------------------------------------------------- + +SystemName bcc Fe ferro GGA # Descriptive name of the system +SystemLabel Fe # Short name for naming files + +# Output options + +WriteCoorStep +WriteMullikenPop 1 + +# Species and atoms + +NumberOfSpecies 1 +NumberOfAtoms 1 +%block ChemicalSpeciesLabel + 1 26 Fe +%endblock ChemicalSpeciesLabel + +# Basis + +PAO.EnergyShift 50 meV +PAO.BasisSize DZP +%block PAO.Basis + Fe 2 + 0 2 P + 6. 0. + 2 2 + 0. 0. +%endblock PAO.Basis + +LatticeConstant 2.87 Ang + +%block LatticeVectors + 0.50000 0.500000 0.500000 + 0.50000 -0.500000 0.500000 + 0.50000 0.500000 -0.500000 +%endblock LatticeVectors + +KgridCutoff 15. Ang + +%block BandLines + 1 0.00000 0.000000 0.000000 \Gamma + 40 2.00000 0.000000 0.000000 H + 28 1.00000 1.000000 0.000000 N + 28 0.00000 0.000000 0.000000 \Gamma + 34 1.00000 1.000000 1.000000 P +%endblock BandLines + +xc.functional GGA # Exchange-correlation functional +xc.authors PBE # Exchange-correlation version + +SpinPolarized true # Logical parameters are: yes or no + +MeshCutoff 150. Ry # Mesh cutoff. real space mesh + +# SCF options +MaxSCFIterations 40 # Maximum number of SCF iter +DM.MixingWeight 0.1 # New DM amount for next SCF cycle +DM.Tolerance 1.d-3 # Tolerance in maximum difference + # between input and output DM +DM.UseSaveDM true # to use continuation files +DM.NumberPulay 3 + +SolutionMethod diagon # OrderN or Diagon +ElectronicTemperature 25 meV # Temp. for Fermi smearing + +# MD options + +MD.TypeOfRun cg # Type of dynamics: +MD.NumCGsteps 0 # Number of CG steps for + # coordinate optimization +MD.MaxCGDispl 0.1 Ang # Maximum atomic displacement + # in one CG step (Bohr) +MD.MaxForceTol 0.04 eV/Ang # Tolerance in the maximum + # atomic force (Ry/Bohr) + +# Atomic coordinates +AtomicCoordinatesFormat Fractional +%block AtomicCoordinatesAndAtomicSpecies + 0.000000000000 0.000000000000 0.000000000000 1 +%endblock AtomicCoordinatesAndAtomicSpecies diff --git a/tests/data/parsers/siesta/Fe/Fe.ion b/tests/data/parsers/siesta/Fe/Fe.ion new file mode 100644 index 0000000000..7cd917dbdf --- /dev/null +++ b/tests/data/parsers/siesta/Fe/Fe.ion @@ -0,0 +1,6075 @@ +<preamble> + +<basis_specs> +=============================================================================== +Fe Z= 26 Mass= 55.850 Charge= 0.17977+309 +Lmxo=2 Lmxkb= 3 BasisType=split Semic=F +L=0 Nsemic=0 Cnfigmx=4 + n=1 nzeta=2 polorb=1 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 6.0008 5.8526 + lambdas: 1.0000 1.0000 +L=1 Nsemic=0 Cnfigmx=4 +L=2 Nsemic=0 Cnfigmx=3 + n=1 nzeta=2 polorb=0 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 4.7917 2.2353 + lambdas: 1.0000 1.0000 +------------------------------------------------------------------------------- +L=0 Nkbl=1 erefs:-0.38830 +L=1 Nkbl=1 erefs:-0.97543E-01 +L=2 Nkbl=1 erefs:-0.55324 +L=3 Nkbl=1 erefs: 0.31783E-02 +=============================================================================== +</basis_specs> + +<pseudopotential_header> + Fe pb rel pcec + ATM3 8-OCT-07 Troullier-Martins + 4s 2.00r r= 2.00/4p 0.00r r= 2.00/3d 6.00r r= 2.00/4f 0.00r r= 2.00/ +</pseudopotential_header> +</preamble> +Fe # Symbol +Fe # Label + 26 # Atomic number + 8.00000000000 # Valence charge + 55.8500000000 # Mass + 52.3270529712 # Self energy + 2 5 # Lmax for basis, no. of nl orbitals + 3 4 # Lmax for projectors, no. of nl KB projectors +# PAOs:__________________________ + 0 4 1 0 2.000000 #orbital l, n, z, is_polarized, population + 500 0.120255885413E-01 6.00076868209 # npts, delta, cutoff + 0.00000000000 0.137304333797 + 0.120255885413E-01 0.137314553623 + 0.240511770825E-01 0.137345866308 + 0.360767656238E-01 0.137398063644 + 0.481023541650E-01 0.137471159886 + 0.601279427063E-01 0.137565174972 + 0.721535312475E-01 0.137680134500 + 0.841791197888E-01 0.137816069694 + 0.962047083301E-01 0.137973017371 + 0.108230296871 0.138151019891 + 0.120255885413 0.138350125113 + 0.132281473954 0.138570386333 + 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3.76354812455 0.908110361762E-06 + 3.77112065599 0.876658261990E-06 + 3.77869318743 0.846305090294E-06 diff --git a/tests/data/parsers/siesta/Fe/Fe.ion.xml b/tests/data/parsers/siesta/Fe/Fe.ion.xml new file mode 100644 index 0000000000..377d805f74 --- /dev/null +++ b/tests/data/parsers/siesta/Fe/Fe.ion.xml @@ -0,0 +1,6720 @@ +<ion version="0.1"> +<symbol> Fe </symbol> +<label> Fe </label> +<z> 26 </z> +<valence> 8.00000000000 </valence> +<mass> 55.8500000000 </mass> +<self_energy> 52.3270529712 </self_energy> +<lmax_basis> 2 </lmax_basis> +<norbs_nl> 5 </norbs_nl> +<lmax_projs> 3 </lmax_projs> +<nprojs_nl> 4 </nprojs_nl> +<preamble> + +<basis_specs> +=============================================================================== +Fe Z= 26 Mass= 55.850 Charge= 0.17977+309 +Lmxo=2 Lmxkb= 3 BasisType=split Semic=F +L=0 Nsemic=0 Cnfigmx=4 + n=1 nzeta=2 polorb=1 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 6.0008 5.8526 + lambdas: 1.0000 1.0000 +L=1 Nsemic=0 Cnfigmx=4 +L=2 Nsemic=0 Cnfigmx=3 + n=1 nzeta=2 polorb=0 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 4.7917 2.2353 + lambdas: 1.0000 1.0000 +------------------------------------------------------------------------------- +L=0 Nkbl=1 erefs:-0.38830 +L=1 Nkbl=1 erefs:-0.97543E-01 +L=2 Nkbl=1 erefs:-0.55324 +L=3 Nkbl=1 erefs: 0.31783E-02 +=============================================================================== +</basis_specs> + +<pseudopotential_header> + Fe pb rel pcec + ATM3 8-OCT-07 Troullier-Martins + 4s 2.00r r= 2.00/4p 0.00r r= 2.00/3d 6.00r r= 2.00/4f 0.00r r= 2.00/ +</pseudopotential_header> +</preamble> +<paos> +<orbital + l=" 0" + n=" 4" + z=" 1" + ispol=" 0" + population=" 2.00000000000" + > +<radfunc> +<npts> 500 </npts> +<delta> 0.120255885413E-01 </delta> +<cutoff> 6.00076868209 </cutoff> +<data> + 0.00000000000 0.137304333797 + 0.120255885413E-01 0.137314553623 + 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new file mode 100644 index 0000000000..12b0f364c5 --- /dev/null +++ b/tests/data/parsers/siesta/Fe/Fe.sh @@ -0,0 +1,17 @@ +#!/bin/bash +#SBATCH --nodes=1 +#SBATCH --time=30:00 +#SBATCH --ntasks=2 +#SBATCH -p debug +#SBATCH --output=out.log +#SBATCH --error=err.out.log +#SBATCH --exclusive + +#load the environment + +ulimit -s unlimited +export I_MPI_PMI_LIBRARY=/usr/lib64/libpmi.so +export I_MPI_FABRICS=shm:dapl +module load intel/2016a + +srun --resv-ports -N 1 -n 2 /home/andrea/siesta-4.0/Obj/siesta < Fe.fdf > out \ No newline at end of file diff --git a/tests/data/parsers/siesta/Fe/Fe.times b/tests/data/parsers/siesta/Fe/Fe.times new file mode 100644 index 0000000000..cc29a46712 --- /dev/null +++ b/tests/data/parsers/siesta/Fe/Fe.times @@ -0,0 +1,69 @@ + +timer: Number of nodes = 2 +timer: Busiest calculating node was node = 1 +timer: Times refer to node = 1 +timer: Total elapsed wall-clock time (sec) = 137.882 +timer: CPU times (sec): +Calc: Sum, Avge, myNode, Avg/Max = 275.804 137.902 137.965 1.000 +No communications time available. Compile with -DMPI_TIMING +Tot: Sum, Avge, myNode, Avg/Max = 275.804 137.902 137.965 1.000 +Program times printed if > 0.000E+00 of total + +Program Calls Prg.com Prg.com Prg.tot Prg.tot Nod.avg + /Tot.com /Tot.tot/Nod.max +siesta 1 0.000 0.0000 137.965 1.0000 1.000 +Setup 1 0.000 0.0000 0.467 0.0034 0.891 +bands 3 0.000 0.0000 0.288 0.0021 0.993 +IterGeom 1 0.000 0.0000 136.559 0.9898 0.999 +state_init 1 0.000 0.0000 0.387 0.0028 0.796 +hsparse 1 0.000 0.0000 0.007 0.0001 0.818 +overlap 1 0.000 0.0000 0.170 0.0012 0.917 +Setup_H0 1 0.000 0.0000 1.630 0.0118 1.000 +kinefsm 2 0.000 0.0000 0.159 0.0012 0.904 +nlefsm 2 0.000 0.0000 1.897 0.0137 0.991 +DHSCF_Init 1 0.000 0.0000 0.207 0.0015 0.877 +DHSCF1 1 0.000 0.0000 0.019 0.0001 1.000 +INITMESH 3 0.000 0.0000 0.054 0.0004 0.500 +DHSCF2 1 0.000 0.0000 0.188 0.0014 0.862 +REMESH 1 0.000 0.0000 0.084 0.0006 0.685 +SPLOAD 2 0.000 0.0000 0.054 0.0004 0.500 +PHION 1 0.000 0.0000 0.079 0.0006 0.988 +POISON 26 0.000 0.0000 0.050 0.0004 0.600 +fft 52 0.000 0.0000 0.050 0.0004 0.590 +IterSCF 24 0.000 0.0000 133.617 0.9685 1.000 +setup_H 24 0.000 0.0000 3.057 0.0222 0.996 +DHSCF 25 0.000 0.0000 3.288 0.0238 1.000 +DHSCF3 25 0.000 0.0000 3.165 0.0229 0.999 +rhoofd 25 0.000 0.0000 1.396 0.0101 0.987 +cellXC 25 0.000 0.0000 0.177 0.0013 0.991 +vmat 25 0.000 0.0000 1.539 0.0112 1.000 +compute_dm 24 0.000 0.0000 130.403 0.9452 1.000 +diagon 24 0.000 0.0000 128.766 0.9333 0.994 +c-eigval 53014 0.000 0.0000 54.607 0.3958 1.000 +c-buildHS 53014 0.000 0.0000 2.043 0.0148 0.786 +cdiag 105766 0.000 0.0000 121.516 0.8808 0.971 +cdiag1 105766 0.000 0.0000 1.973 0.0143 0.522 +cdiag2 105766 0.000 0.0000 4.314 0.0313 0.708 +cdiag3 105766 0.000 0.0000 79.336 0.5750 0.818 +cdiag4 105766 0.000 0.0000 7.145 0.0518 0.957 +c-eigvec 52752 0.000 0.0000 72.091 0.5225 0.987 +c-buildD 52752 0.000 0.0000 1.702 0.0123 0.743 +MIXER 23 0.000 0.0000 0.029 0.0002 0.776 +WriteDM 24 0.000 0.0000 0.133 0.0010 0.947 +PostSCF 1 0.000 0.0000 0.920 0.0067 0.999 +DHSCF4 1 0.000 0.0000 0.124 0.0009 0.981 +dfscf 1 0.000 0.0000 0.112 0.0008 0.979 +overfsm 1 0.000 0.0000 0.003 0.0000 0.749 +No communications time available. Compile with -DMPI_TIMING + +Definitions: +Program: Name of a time-profiled routine (or code section) +Calls: Number of profiled calls to a program +Prg.com: CPU time in communications in one program in one node +Tot.com: CPU time in communications in all progs. in one node +Prg.tot: total CPU time in one program in one node +Tot.tot: total CPU time in all programs in one node +Nod.avg: average calculation time in one program across nodes +Nod.max: maximum calculation time in one program across nodes +Calculation time: CPU time excluding communications + diff --git a/tests/data/parsers/siesta/Fe/Fe.xml b/tests/data/parsers/siesta/Fe/Fe.xml new file mode 100644 index 0000000000..b228286c8a --- /dev/null +++ b/tests/data/parsers/siesta/Fe/Fe.xml @@ -0,0 +1,10629 @@ +<?xml version="1.0" encoding="UTF-8"?> +<cml convention="CMLComp" fileId="Fe.xml" xmlns="http://www.xml-cml.org/schema" xmlns:siesta="http://www.uam.es/siesta/namespace" xmlns:siestaUnits="http://www.uam.es/siesta/namespace/units" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:fpx="http://www.uszla.me.uk/fpx" xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:units="http://www.uszla.me.uk/FoX/units" xmlns:cmlUnits="http://www.xml-cml.org/units/units" xmlns:siUnits="http://www.xml-cml.org/units/siUnits" xmlns:atomicUnits="http://www.xml-cml.org/units/atomic"> + <metadata name="UUID" content="6d9d1210-4433-11e6-4fa9-9834fc75d1b7"/> + <metadataList> + <metadata name="siesta:Program" content="Siesta"/> + <metadata name="siesta:Version" content="siesta-4.0--500"/> + <metadata name="siesta:Arch" content="mpiifort"/> + <metadata name="siesta:Flags" content="mpiifort -O2"/> + <metadata name="siesta:StartTime" content="2016-07-07T09-10-12"/> + <metadata name="siesta:Mode" content="Parallel"/> + <metadata name="siesta:Nodes" content=" 2"/> + <metadata name="siesta:NetCDF" content="false"/> + </metadataList> + <module title="Initial System"> + <molecule> + <atomArray> + <atom elementType="Fe" x3="0.000000000000e0" y3="0.000000000000e0" z3="0.000000000000e0" ref="siesta:e001"/> + </atomArray> + </molecule> + <lattice dictRef="siesta:ucell"> + <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">2.711758069606e0 2.711758069606e0 2.711758069606e0</latticeVector> + <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">2.711758069606e0 -2.711758069606e0 2.711758069606e0</latticeVector> + <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">2.711758069606e0 2.711758069606e0 -2.711758069606e0</latticeVector> + </lattice> + <property dictRef="siesta:shape"> + <scalar dataType="xsd:string">bulk</scalar> + </property> + </module> + <parameterList title="Input Parameters"> + <parameter dictRef="siesta:sname" name="SystemName"> + <scalar dataType="xsd:string">bcc Fe ferro GGA</scalar> + </parameter> + <parameter dictRef="siesta:slabel" name="SystemLabel"> + <scalar dataType="xsd:string">Fe</scalar> + </parameter> + <parameter dictRef="siesta:verbosity" name="LongOutput"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter title="NumberOfSpecies" dictRef="siesta:ns"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">1</scalar> + </parameter> + <parameter name="WriteDenChar"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter name="WriteMullikenPop"> + <scalar dataType="xsd:integer" units="cmlUnits:dimensionless">1</scalar> + </parameter> + <parameter dictRef="siesta:g2max" name="MeshCutOff"> + <scalar dataType="fpx:real" units="siestaUnits:Ry">1.500000000000e2</scalar> + </parameter> + <parameter dictRef="siesta:NetCharge" name="NetCharge"> + <scalar dataType="fpx:real" units="siestaUnits:e__">0.000000000000e0</scalar> + </parameter> + <parameter dictRef="siesta:maxscf" name="MaxSCFIterations"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">40</scalar> + </parameter> + <parameter dictRef="siesta:minscf" name="MinSCFIterations"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">0</scalar> + </parameter> + <parameter dictRef="siesta:maxsav" name="DM.NumberPulay"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">3</scalar> + </parameter> + <parameter dictRef="siesta:broyden_maxit" name="DM.NumberBroyden"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">0</scalar> + </parameter> + <parameter dictRef="siesta:mix" name="DM.MixSCF1"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:pulfile" name="DM.PulayOnFile"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:avoid_first_after_kick" name="DM.Pulay.Avoid.First.After.Kick"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:wmix" name="DM.MixingWeight"> + <scalar dataType="fpx:real" units="cmlUnits:dimensionless">1.000000000000e-1</scalar> + </parameter> + <parameter dictRef="siesta:occtol" name="DM.OccupancyTolerance"> + <scalar dataType="fpx:real" units="cmlUnits:dimensionless">1.000000000000e-12</scalar> + </parameter> + <parameter dictRef="siesta:nkick" name="DM.NumberKick"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">0</scalar> + </parameter> + <parameter dictRef="siesta:wmixkick" name="DM.KickMixingWeight"> + <scalar dataType="fpx:real" units="cmlUnits:dimensionless">5.000000000000e-1</scalar> + </parameter> + <parameter dictRef="siesta:dDtol" name="DM.Tolerance"> + <scalar dataType="fpx:real" units="siestaUnits:eAng_3">1.000000000000e-3</scalar> + </parameter> + <parameter dictRef="siesta:ReqEnergyConv" name="DM.RequireEnergyConvergence"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:dEtol" name="DM.EnergyTolerance"> + <scalar dataType="fpx:real" units="siestaUnits:eV">1.000000000000e-5</scalar> + </parameter> + <parameter dictRef="siesta:ReqHarrisConv" name="DM.RequireHarrisConvergence"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:Harris_tolerance" name="DM.HarrisTolerance"> + <scalar dataType="fpx:real" units="siestaUnits:eV">7.349806700084e-7</scalar> + </parameter> + <parameter dictRef="siesta:inspn" name="DM.InitSpinAF"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:usesavedm" name="DM.UseSaveDM"> + <scalar dataType="xsd:boolean">true</scalar> + </parameter> + <parameter dictRef="siesta:negl" name="NeglNonOverlapInt"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:SCFmethod" name="SolutionMethod"> + <scalar dataType="xsd:string">diagon</scalar> + </parameter> + <parameter dictRef="siesta:DaC" name="Diag.DivideAndConquer"> + <scalar dataType="xsd:boolean">true</scalar> + </parameter> + <parameter dictRef="siesta:MemoryFactor" name="Diag.Memory"> + <scalar dataType="fpx:real" units="cmlUnits:dimensionless">1.000000000000e0</scalar> + </parameter> + <parameter dictRef="siesta:etemp" name="ElectronicTemperature"> + <scalar dataType="fpx:real" units="siestaUnits:Ry">1.837449711227e-3</scalar> + </parameter> + <parameter dictRef="siesta:fixspin" name="FixSpin"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:ts" name="TotalSpin"> + <scalar dataType="fpx:real" units="siestaUnits:eSpin">0.000000000000e0</scalar> + </parameter> + <parameter name="MD.TypeOfRun"> + <scalar dataType="xsd:string">Single-Point</scalar> + </parameter> + <parameter name="MD.BulkModulus"> + <scalar dataType="fpx:real" units="siestaUnits:Ry_Bohr__3">6.797730000000e-3</scalar> + </parameter> + </parameterList> + <propertyList dictRef="siesta:kpoints" title="k-points"> + <property dictRef="siesta:nkpnt"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">1099</scalar> + </property> + <kpoint coords="-5.346958699487e-1 0.000000000000e0 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content="FoX-4.1.0 (http://www.uszla.me.uk/FoX)"/> +</cml> diff --git a/tests/data/parsers/siesta/Fe/INPUT_TMP.24285 b/tests/data/parsers/siesta/Fe/INPUT_TMP.24285 new file mode 100644 index 0000000000..72ef819dda --- /dev/null +++ b/tests/data/parsers/siesta/Fe/INPUT_TMP.24285 @@ -0,0 +1,70 @@ +# $Id: Fe.fdf,v 1.1 1999/04/20 12:52:43 emilio Exp $ +# ----------------------------------------------------------------------------- +# FDF for bcc iron +# +# GGA, Ferromagnetic. +# Scalar-relativistic pseudopotential with non-linear partial-core correction +# +# E. Artacho, April 1999 +# ----------------------------------------------------------------------------- +SystemName bcc Fe ferro GGA # Descriptive name of the system +SystemLabel Fe # Short name for naming files +# Output options +WriteCoorStep +WriteMullikenPop 1 +# Species and atoms +NumberOfSpecies 1 +NumberOfAtoms 1 +%block ChemicalSpeciesLabel + 1 26 Fe +%endblock ChemicalSpeciesLabel +# Basis +PAO.EnergyShift 50 meV +PAO.BasisSize DZP +%block PAO.Basis + Fe 2 + 0 2 P + 6. 0. + 2 2 + 0. 0. +%endblock PAO.Basis +LatticeConstant 2.87 Ang +%block LatticeVectors + 0.50000 0.500000 0.500000 + 0.50000 -0.500000 0.500000 + 0.50000 0.500000 -0.500000 +%endblock LatticeVectors +KgridCutoff 15. Ang +%block BandLines + 1 0.00000 0.000000 0.000000 \Gamma + 40 2.00000 0.000000 0.000000 H + 28 1.00000 1.000000 0.000000 N + 28 0.00000 0.000000 0.000000 \Gamma + 34 1.00000 1.000000 1.000000 P +%endblock BandLines +xc.functional GGA # Exchange-correlation functional +xc.authors PBE # Exchange-correlation version +SpinPolarized true # Logical parameters are: yes or no +MeshCutoff 150. Ry # Mesh cutoff. real space mesh +# SCF options +MaxSCFIterations 40 # Maximum number of SCF iter +DM.MixingWeight 0.1 # New DM amount for next SCF cycle +DM.Tolerance 1.d-3 # Tolerance in maximum difference + # between input and output DM +DM.UseSaveDM true # to use continuation files +DM.NumberPulay 3 +SolutionMethod diagon # OrderN or Diagon +ElectronicTemperature 25 meV # Temp. for Fermi smearing +# MD options +MD.TypeOfRun cg # Type of dynamics: +MD.NumCGsteps 0 # Number of CG steps for + # coordinate optimization +MD.MaxCGDispl 0.1 Ang # Maximum atomic displacement + # in one CG step (Bohr) +MD.MaxForceTol 0.04 eV/Ang # Tolerance in the maximum + # atomic force (Ry/Bohr) +# Atomic coordinates +AtomicCoordinatesFormat Fractional +%block AtomicCoordinatesAndAtomicSpecies + 0.000000000000 0.000000000000 0.000000000000 1 +%endblock AtomicCoordinatesAndAtomicSpecies diff --git a/tests/data/parsers/siesta/Fe/NON_TRIMMED_KP_LIST b/tests/data/parsers/siesta/Fe/NON_TRIMMED_KP_LIST new 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5 + 1097 2 0.00091033 2 + 1098 1 0.00091033 5 + 1098 2 0.00091033 2 + 1099 1 0.00091033 5 + 1099 2 0.00091033 2 diff --git a/tests/data/parsers/siesta/Fe/TIMES b/tests/data/parsers/siesta/Fe/TIMES new file mode 100644 index 0000000000..52f1c46945 --- /dev/null +++ b/tests/data/parsers/siesta/Fe/TIMES @@ -0,0 +1,69 @@ + +timer: Number of nodes = 2 +timer: Busiest calculating node was node = 1 +timer: Times refer to node = 1 +timer: Total elapsed wall-clock time (sec) = 137.882 +timer: CPU times (sec): +Calc: Sum, Avge, myNode, Avg/Max = 275.804 137.902 137.965 1.000 +No communications time available. Compile with -DMPI_TIMING +Tot: Sum, Avge, myNode, Avg/Max = 275.804 137.902 137.965 1.000 +Program times printed if > 0.000E+00 of total + +Program Calls Prg.com Prg.com Prg.tot Prg.tot Nod.avg + /Tot.com /Tot.tot/Nod.max +siesta 1 0.000 0.0000 137.965 1.0000 1.000 +Setup 1 0.000 0.0000 0.467 0.0034 0.891 +bands 3 0.000 0.0000 0.288 0.0021 0.993 +IterGeom 1 0.000 0.0000 136.559 0.9898 0.999 +state_init 1 0.000 0.0000 0.387 0.0028 0.796 +hsparse 1 0.000 0.0000 0.007 0.0001 0.818 +overlap 1 0.000 0.0000 0.170 0.0012 0.917 +Setup_H0 1 0.000 0.0000 1.630 0.0118 1.000 +kinefsm 2 0.000 0.0000 0.159 0.0012 0.904 +nlefsm 2 0.000 0.0000 1.897 0.0137 0.991 +DHSCF_Init 1 0.000 0.0000 0.207 0.0015 0.877 +DHSCF1 1 0.000 0.0000 0.019 0.0001 1.000 +INITMESH 3 0.000 0.0000 0.054 0.0004 0.500 +DHSCF2 1 0.000 0.0000 0.188 0.0014 0.862 +REMESH 1 0.000 0.0000 0.084 0.0006 0.685 +SPLOAD 2 0.000 0.0000 0.054 0.0004 0.500 +PHION 1 0.000 0.0000 0.079 0.0006 0.988 +POISON 26 0.000 0.0000 0.050 0.0004 0.600 +fft 52 0.000 0.0000 0.050 0.0004 0.590 +IterSCF 24 0.000 0.0000 133.617 0.9685 1.000 +setup_H 24 0.000 0.0000 3.057 0.0222 0.996 +DHSCF 25 0.000 0.0000 3.288 0.0238 1.000 +DHSCF3 25 0.000 0.0000 3.165 0.0229 0.999 +rhoofd 25 0.000 0.0000 1.396 0.0101 0.987 +cellXC 25 0.000 0.0000 0.177 0.0013 0.991 +vmat 25 0.000 0.0000 1.539 0.0112 1.000 +compute_dm 24 0.000 0.0000 130.403 0.9452 1.000 +diagon 24 0.000 0.0000 128.766 0.9333 0.994 +c-eigval 53014 0.000 0.0000 54.607 0.3958 1.000 +c-buildHS 53014 0.000 0.0000 2.043 0.0148 0.786 +cdiag 105766 0.000 0.0000 121.516 0.8808 0.971 +cdiag1 105766 0.000 0.0000 1.973 0.0143 0.522 +cdiag2 105766 0.000 0.0000 4.314 0.0313 0.708 +cdiag3 105766 0.000 0.0000 79.336 0.5750 0.818 +cdiag4 105766 0.000 0.0000 7.145 0.0518 0.957 +c-eigvec 52752 0.000 0.0000 72.091 0.5225 0.987 +c-buildD 52752 0.000 0.0000 1.702 0.0123 0.743 +MIXER 23 0.000 0.0000 0.029 0.0002 0.776 +WriteDM 24 0.000 0.0000 0.133 0.0010 0.947 +PostSCF 1 0.000 0.0000 0.920 0.0067 0.999 +DHSCF4 1 0.000 0.0000 0.124 0.0009 0.981 +dfscf 1 0.000 0.0000 0.112 0.0008 0.979 +overfsm 1 0.000 0.0000 0.003 0.0000 0.749 +No communications time available. Compile with -DMPI_TIMING + +Definitions: +Program: Name of a time-profiled routine (or code section) +Calls: Number of profiled calls to a program +Prg.com: CPU time in communications in one program in one node +Tot.com: CPU time in communications in all progs. in one node +Prg.tot: total CPU time in one program in one node +Tot.tot: total CPU time in all programs in one node +Nod.avg: average calculation time in one program across nodes +Nod.max: maximum calculation time in one program across nodes +Calculation time: CPU time excluding communications + diff --git a/tests/data/parsers/siesta/Fe/err.out.log b/tests/data/parsers/siesta/Fe/err.out.log new file mode 100644 index 0000000000..e69de29bb2 diff --git a/tests/data/parsers/siesta/Fe/fdf-24349.log b/tests/data/parsers/siesta/Fe/fdf-24349.log new file mode 100644 index 0000000000..c3e64da213 --- /dev/null +++ b/tests/data/parsers/siesta/Fe/fdf-24349.log @@ -0,0 +1,343 @@ +SystemName bcc Fe ferro GGA +SystemLabel Fe +XML.Write T # default value +XML.AbortOnErrors F # default value +XML.AbortOnWarnings F # default value +timer_report_threshold 0.000000000 # default value +UseTreeTimer F # default value +alloc_report_level 0 # default value +alloc_report_threshold 0.000000000 # default value +xc.functional GGA +xc.authors PBE +MM.Cutoff 30.00000000 Bohr # default value +MM.UnitsEnergy eV # default value +MM.UnitsDistance Ang # default value +WriteIonPlotFiles F # default value +Atom.Debug.KB.Generation F # default value +KB.New.Reference.Orbitals F # default value +user-basis F # default value +user-basis-netcdf F # default value +ReparametrizePseudos F # default value +Restricted.Radial.Grid T # default value +Rmax.Radial.Grid 0.000000000 # default value +PAO.BasisSize DZP +PAO.BasisType split # default value +PAO.SoftDefault F # default value +PAO.SoftInnerRadius 0.9000000000 # default value +PAO.SoftPotential 40.00000000 # default value +PAO.SplitNorm 0.1500000000 # default value +PAO.SplitNormH -1.000000000 # default value +Number_of_species 1 +%block Chemical_species_label + 1 26 Fe +%endblock Chemical_species_label +%block PAO.Basis + Fe 2 + 0 2 P + 6. 0. + 2 2 + (Backspace to) | 2 2| + 2 2 + 0. 0. +%endblock PAO.Basis +%endblock PAO.Basis +FilterCutoff 0.000000000 Ry # default value +FilterTol 0.000000000 Ry # default value +KB.Rmax 6.000000000 Bohr # default value +PAO.EnergyShift 0.3674899422E-02 Ry +# above item originally: PAO.EnergyShift 50.00000000 meV +PAO.SplitTailNorm F # default value +PAO.FixSplitTable F # default value +PAO.NewSplitCode F # default value +PAO.Filter F # default value +PAO.Keep.Findp.Bug F # default value +PAO.Filter F # default value +PAO.Filter F # default value +PAO.Filter F # default value +PAO.OldStylePolorbs T # default value +PAO.SplitTailNorm F # default value +PAO.FixSplitTable F # default value +PAO.NewSplitCode F # default value +PAO.Filter F # default value +Vna.Filter F # default value +PCC.Filter F # default value +PAO.BasisType split # default value +Atom-Setup-Only F # default value +UseStructFile F # default value +MD.UseStructFile F # default value +LatticeConstant 5.423516139 Bohr +# above item originally: LatticeConstant 2.870000000 Ang +%block LatticeVectors +%block LatticeVectors + 0.50000 0.500000 0.500000 + 0.50000 -0.500000 0.500000 + 0.50000 0.500000 -0.500000 +AtomicCoordinatesFormat Fractional +NumberOfAtoms 1 +ZM.UnitsLength Bohr # default value +ZM.UnitsAngle rad # default value +ZM.ForceTolLength 0.1555740000E-02 Ry/Bohr # default value +ZM.ForceTolAngle 0.3565490000E-02 Ry/rad # default value +ZM.MaxDisplLength 0.2000000000 Bohr # default value +ZM.MaxDisplAngle 0.3000000000E-02 rad # default value +ZM.CalcAllForces F # default value +%block AtomicCoordinatesAndAtomicSpecies + 0.000000000000 0.000000000000 0.000000000000 1 +UseSaveData F # default value +MD.UseSaveXV F # default value +MD.UseSaveZM F # default value +WriteCoorInitial T # default value +MD.TypeOfRun cg +MaxBondDistance 6.000000000 Bohr # default value +Output-Structure-Only F # default value +WriteCoorXmol F # default value +SpinPolarized T +NonCollinearSpin F # default value +HSetupOnly F # default value +LongOutput F # default value +WriteDenchar F # default value +WriteMullikenPop 1 +WriteHirshfeldPop F # default value +WriteVoronoiPop F # default value +PartialChargesAtEveryGeometry F # default value +PartialChargesAtEveryScfStep F # default value +MeshCutoff 150.0000000 Ry +# above item originally: MeshCutoff 150.0000000 Ry +NetCharge 0.000000000 # default value +MinSCFIterations 0 # default value +MaxSCFIterations 40 +SCFMustConverge F # default value +MixHamiltonian F # default value +TS.MixH F # default value +MixCharge F # default value +Compat-pre-v4-DM-H F # default value +SCF.MixAfterConvergence F # default value +SCF.Recompute-H-After-Scf F # default value +DM.NumberPulay 3 +DM.NumberBroyden 0 # default value +DM.FIRE.Mixing F # default value +DM.MixSCF1 F # default value +DM.PulayOnFile F # default value +DM.Pulay.Avoid.First.After.Kick F # default value +DM.MixingWeight 0.1000000000 +DM.OccupancyTolerance 0.1000000000E-11 # default value +DM.NumberKick 0 # default value +DM.KickMixingWeight 0.5000000000 # default value +DM.Tolerance 0.1000000000E-02 +DM.RequireEnergyConvergence F # default value +DM.EnergyTolerance 0.7349806700E-06 Ry # default value +DM.RequireHarrisConvergence F # default value +DM.HarrisTolerance 0.7349806700E-06 Ry # default value +MonitorForcesInSCF F # default value +DM.InitSpinAF F # default value +UseSaveData F # default value +DM.UseSaveDM T +NeglNonOverlapInt F # default value +SolutionMethod diagon +Diag.DivideAndConquer T # default value +Diag.Memory 1.000000000 # default value +ElectronicTemperature 0.1837449711E-02 Ry +# above item originally: ElectronicTemperature 25.00000000 meV +FixSpin F # default value +ON.MaxNumIter 1000 # default value +ON.etol 0.1000000000E-07 # default value +ON.eta 0.000000000 Ry # default value +ON.eta_alpha 0.000000000 Ry # default value +ON.eta_beta 0.000000000 Ry # default value +On.RcLWF 9.500000000 Bohr # default value +ON.UseSaveLWF F # default value +ON.functional kim # default value +ON.ChemicalPotentialUse F # default value +ON.ChemicalPotential F # default value +ON.ChemicalPotentialRc 9.500000000 Bohr # default value +ON.ChemicalPotentialTemperature 0.5000000000E-01 Ry # default value +ON.ChemicalPotentialOrder 100 # default value +MD.VariableCell F # default value +compat-pre-v4-dynamics F # default value +MD.TypeOfRun cg +MD.UseSaveCG F # default value +Optim.Broyden F # default value +MD.NumCGsteps 0 +MD.MaxCGDispl 0.1889726878 Bohr +# above item originally: MD.MaxCGDispl 0.1000000000 Ang +MD.MaxForceTol 0.1555739508E-02 Ry/Bohr +# above item originally: MD.MaxForceTol 0.4000000000E-01 eV/Ang +MD.MaxStressTol 0.6797730000E-04 Ry/Bohr**3 # default value +MD.InitialTimeStep 1 # default value +MD.FinalTimeStep 1 # default value +MD.LengthTimeStep 1.000000000 fs # default value +MD.Quench F # default value +MD.FireQuench F # default value +MD.InitialTemperature 0.000000000 K # default value +MD.TargetTemperature 0.000000000 K # default value +MD.TargetPressure 0.000000000 Ry/Bohr**3 # default value +MD.NoseMass 100.0000000 Ry*fs**2 # default value +MD.ParrinelloRahmanMass 100.0000000 Ry*fs**2 # default value +MD.AnnealOption TemperatureAndPressure # default value +MD.TauRelax 100.0000000 fs # default value +MD.BulkModulus 0.6797730000E-02 Ry/Bohr**3 # default value +MD.FCDispl 0.4000000000E-01 Bohr # default value +MD.FCfirst 1 # default value +MD.FClast 1 # default value +UseSpatialDecomposition F # default value +UseDomainDecomposition F # default value +Harris_functional F # default value +WriteKpoints F # default value +WriteForces F # default value +WriteDM T # default value +WriteDM.NetCDF F # default value +WriteDM.History.NetCDF F # default value +WriteDMHS.NetCDF F # default value +WriteDMHS.History.NetCDF F # default value +SCF.Read.Charge.NetCDF F # default value +SCF.Read.Deformation.Charge.NetCDF F # default value +SaveInitialChargeDensity F # default value +UseNewDiagk F # default value +WriteBands F # default value +WriteKbands F # default value +WriteEigenvalues F # default value +WriteCoorStep T # label by itself +WriteMDhistory F # default value +WriteMDXmol F # default value +UseSaveData F # default value +SaveHS F # default value +FixAuxiliaryCell F # default value +NaiveAuxiliaryCell F # default value +ReInitialiseDM T # default value +DM.AllowReuse T # default value +DM.AllowExtrapolation T # default value +DM.NormalizationTolerance 0.1000000000E-04 # default value +DM.NormalizeDuringSCF T # default value +MullikenInSCF F # default value +WarningMinimumAtomicDistance 1.000000000 Bohr # default value +BornCharge F # default value +ChangeKgridInMD F # default value +Diag.ParallelOverK F # default value +MD.RelaxCellOnly F # default value +MD.RemoveIntraMolecularPressure F # default value +COOP.Write F # default value +SaveRho F # default value +SaveDeltaRho F # default value +SaveRhoXC F # default value +SaveElectrostaticPotential F # default value +SaveNeutralAtomPotential F # default value +SaveTotalPotential F # default value +SaveIonicCharge F # default value +SaveBaderCharge F # default value +SaveTotalCharge F # default value +Siesta2Wannier90.WriteMmn F # default value +Siesta2Wannier90.WriteUnk F # default value +Siesta2Wannier90.WriteAmn F # default value +Siesta2Wannier90.WriteEig F # default value +Siesta2Wannier90.NumberOfBandsUp 0 # default value +Siesta2Wannier90.NumberOfBandsDown 0 # default value +Siesta2Wannier90.NumberOfBands 0 # default value +RcSpatial 0.000000000 Bohr # default value +ProcessorGridX 1 # default value +ProcessorGridY 1 # default value +ProcessorGridZ 1 # default value +processorY 1 # default value +blocksize 8 # default value +NumberOfEigenStates 15 # default value +TimeReversalSymmetryForKpoints T # default value +kgrid_cutoff 28.34590317 Bohr +# above item originally: kgrid_cutoff 15.00000000 Ang +%block BandLines +BandLines +BandLinesScale pi/a # default value +LatticeConstant 5.423516139 Bohr +# above item originally: LatticeConstant 2.870000000 Ang +%block BandLines + 1 0.00000 0.000000 0.000000 \Gamma + 40 2.00000 0.000000 0.000000 H + 28 1.00000 1.000000 0.000000 N + 28 0.00000 0.000000 0.000000 \Gamma + 34 1.00000 1.000000 1.000000 P +%endblock BandLines +%block BandLines +BandLines +BandLinesScale pi/a # default value +LatticeConstant 5.423516139 Bohr +# above item originally: LatticeConstant 2.870000000 Ang +%block BandLines + 1 0.00000 0.000000 0.000000 \Gamma + 40 2.00000 0.000000 0.000000 H + 28 1.00000 1.000000 0.000000 N + 28 0.00000 0.000000 0.000000 \Gamma + 34 1.00000 1.000000 1.000000 P +%endblock BandLines +LongOutput F # default value +WriteWaveFunctions F # default value +ForceAuxCell F # default value +AtomicCoordinatesFormat Fractional +AtomCoorFormatOut Fractional # default value +LatticeConstant 5.423516139 Bohr +# above item originally: LatticeConstant 2.870000000 Ang +DM.FormattedFiles F # default value +DM.FormattedInput F # default value +DM.FormattedOutput F # default value +SCF.Pulay.Damping -1.000000000 # default value +SCF.MixingWeightAfterPulay 0.5000000000 # default value +SCF.PulayMinimumHistory 2 # default value +SCF.PulayDmaxRegion 1000.000000 # default value +SCF.LinearMixingAfterPulay F # default value +SCF.Pulay.UseSVD F # default value +SCF.Pulay.DebugSVD T # default value +SCF.Pulay.RcondSVD 0.1000000000E-07 # default value +MeshSubDivisions 2 # default value +LatticeConstant 5.423516139 Bohr +# above item originally: LatticeConstant 2.870000000 Ang +%block LatticeVectors +%block LatticeVectors + 0.50000 0.500000 0.500000 + 0.50000 -0.500000 0.500000 + 0.50000 0.500000 -0.500000 +PROCS_PER_NODE 4 # default value +PROCS_PER_NODE 4 # default value +DirectPhi F # default value +SimulateDoping F # default value +Diag.ParallelOverK F # default value +LatticeConstant 5.423516139 Bohr +# above item originally: LatticeConstant 2.870000000 Ang +%block LatticeVectors +%block LatticeVectors + 0.50000 0.500000 0.500000 + 0.50000 -0.500000 0.500000 + 0.50000 0.500000 -0.500000 +Diag.AllInOne F # default value +Diag.DivideAndConquer T # default value +Diag.NoExpert F # default value +Diag.PreRotate F # default value +Diag.Use2D T # default value +SingleExcitation F # default value +OccupationFunction FD # default value +OccupationFunction FD # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +WriteCoorXmol F # default value +WriteCoorCerius F # default value +WFS.Write.For.Bands F # default value +BasisPressure 0.2000000000 GPa # default value +OpticalCalculation F # default value diff --git a/tests/data/parsers/siesta/Fe/out b/tests/data/parsers/siesta/Fe/out new file mode 100644 index 0000000000..f770c97a5f --- /dev/null +++ b/tests/data/parsers/siesta/Fe/out @@ -0,0 +1,532 @@ +Siesta Version: siesta-4.0--500 +Architecture : mpiifort +Compiler flags: mpiifort -O2 +PP flags : -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT +PARALLEL version + +* Running on 2 nodes in parallel +>> Start of run: 7-JUL-2016 9:10:12 + + *********************** + * WELCOME TO SIESTA * + *********************** + +reinit: Reading from standard input +************************** Dump of input data file **************************** +# $Id: Fe.fdf,v 1.1 1999/04/20 12:52:43 emilio Exp $ +# ----------------------------------------------------------------------------- +# FDF for bcc iron +# +# GGA, Ferromagnetic. +# Scalar-relativistic pseudopotential with non-linear partial-core correction +# +# E. Artacho, April 1999 +# ----------------------------------------------------------------------------- +SystemName bcc Fe ferro GGA # Descriptive name of the system +SystemLabel Fe # Short name for naming files +# Output options +WriteCoorStep +WriteMullikenPop 1 +# Species and atoms +NumberOfSpecies 1 +NumberOfAtoms 1 +%block ChemicalSpeciesLabel + 1 26 Fe +%endblock ChemicalSpeciesLabel +# Basis +PAO.EnergyShift 50 meV +PAO.BasisSize DZP +%block PAO.Basis + Fe 2 + 0 2 P + 6. 0. + 2 2 + 0. 0. +%endblock PAO.Basis +LatticeConstant 2.87 Ang +%block LatticeVectors + 0.50000 0.500000 0.500000 + 0.50000 -0.500000 0.500000 + 0.50000 0.500000 -0.500000 +%endblock LatticeVectors +KgridCutoff 15. Ang +%block BandLines + 1 0.00000 0.000000 0.000000 \Gamma + 40 2.00000 0.000000 0.000000 H + 28 1.00000 1.000000 0.000000 N + 28 0.00000 0.000000 0.000000 \Gamma + 34 1.00000 1.000000 1.000000 P +%endblock BandLines +xc.functional GGA # Exchange-correlation functional +xc.authors PBE # Exchange-correlation version +SpinPolarized true # Logical parameters are: yes or no +MeshCutoff 150. Ry # Mesh cutoff. real space mesh +# SCF options +MaxSCFIterations 40 # Maximum number of SCF iter +DM.MixingWeight 0.1 # New DM amount for next SCF cycle +DM.Tolerance 1.d-3 # Tolerance in maximum difference + # between input and output DM +DM.UseSaveDM true # to use continuation files +DM.NumberPulay 3 +SolutionMethod diagon # OrderN or Diagon +ElectronicTemperature 25 meV # Temp. for Fermi smearing +# MD options +MD.TypeOfRun cg # Type of dynamics: +MD.NumCGsteps 0 # Number of CG steps for + # coordinate optimization +MD.MaxCGDispl 0.1 Ang # Maximum atomic displacement + # in one CG step (Bohr) +MD.MaxForceTol 0.04 eV/Ang # Tolerance in the maximum + # atomic force (Ry/Bohr) +# Atomic coordinates +AtomicCoordinatesFormat Fractional +%block AtomicCoordinatesAndAtomicSpecies + 0.000000000000 0.000000000000 0.000000000000 1 +%endblock AtomicCoordinatesAndAtomicSpecies +************************** End of input data file ***************************** + +reinit: ----------------------------------------------------------------------- +reinit: System Name: bcc Fe ferro GGA +reinit: ----------------------------------------------------------------------- +reinit: System Label: Fe +reinit: ----------------------------------------------------------------------- + +initatom: Reading input for the pseudopotentials and atomic orbitals ---------- + Species number: 1 Label: Fe Atomic number: 26 +Ground state valence configuration: 4s02 3d06 +Reading pseudopotential information in formatted form from Fe.psf + +Pseudopotential generated from a relativistic atomic calculation +There are spin-orbit pseudopotentials available +Spin-orbit interaction is not included in this calculation + +Valence configuration for pseudopotential generation: +4s( 2.00) rc: 2.00 +4p( 0.00) rc: 2.00 +3d( 6.00) rc: 2.00 +4f( 0.00) rc: 2.00 +For Fe, standard SIESTA heuristics set lmxkb to 3 + (one more than the basis l, including polarization orbitals). +Use PS.lmax or PS.KBprojectors blocks to override. + Warning: Empty PAO shell. l = 1 + Will have a KB projector anyway... + +<basis_specs> +=============================================================================== +Fe Z= 26 Mass= 55.850 Charge= 0.17977+309 +Lmxo=2 Lmxkb= 3 BasisType=split Semic=F +L=0 Nsemic=0 Cnfigmx=4 + n=1 nzeta=2 polorb=1 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 6.0000 0.0000 + lambdas: 1.0000 1.0000 +L=1 Nsemic=0 Cnfigmx=4 +L=2 Nsemic=0 Cnfigmx=3 + n=1 nzeta=2 polorb=0 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 0.0000 0.0000 + lambdas: 1.0000 1.0000 +------------------------------------------------------------------------------- +L=0 Nkbl=1 erefs: 0.17977+309 +L=1 Nkbl=1 erefs: 0.17977+309 +L=2 Nkbl=1 erefs: 0.17977+309 +L=3 Nkbl=1 erefs: 0.17977+309 +=============================================================================== +</basis_specs> + +atom: Called for Fe (Z = 26) + +read_vps: Pseudopotential generation method: +read_vps: ATM3 Troullier-Martins +Total valence charge: 8.00000 + +read_vps: Pseudopotential includes a core correction: +read_vps: Pseudo-core for xc-correction + +xc_check: Exchange-correlation functional: +xc_check: GGA Perdew, Burke & Ernzerhof 1996 +V l=0 = -2*Zval/r beyond r= 2.7645 +V l=1 = -2*Zval/r beyond r= 2.7645 +V l=2 = -2*Zval/r beyond r= 2.7645 +V l=3 = -2*Zval/r beyond r= 2.7645 +All V_l potentials equal beyond r= 1.9726 +This should be close to max(r_c) in ps generation +All pots = -2*Zval/r beyond r= 2.7645 +Using large-core scheme for Vlocal + +atom: Estimated core radius 2.76453 +atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 3.05528 +atom: Maximum radius for r*vlocal+2*Zval: 2.79930 +GHOST: No ghost state for L = 0 +GHOST: No ghost state for L = 1 +GHOST: No ghost state for L = 2 +GHOST: No ghost state for L = 3 + +KBgen: Kleinman-Bylander projectors: + l= 0 rc= 2.047986 el= -0.388305 Ekb= 4.259322 kbcos= 0.262992 + l= 1 rc= 2.047986 el= -0.097543 Ekb= 2.850785 kbcos= 0.194191 + l= 2 rc= 2.022544 el= -0.553240 Ekb=-12.567334 kbcos= -0.683368 + l= 3 rc= 2.047986 el= 0.003178 Ekb= -1.649997 kbcos= -0.006611 + +KBgen: Total number of Kleinman-Bylander projectors: 16 +atom: ------------------------------------------------------------------------- + +atom: SANKEY-TYPE ORBITALS: +atom: Selected multiple-zeta basis: split + +SPLIT: Orbitals with angular momentum L= 0 + +SPLIT: Basis orbitals for state 4s + + izeta = 1 + lambda = 1.000000 + rc = 6.000769 + energy = -0.359899 + kinetic = 0.368794 + potential(screened) = -0.728692 + potential(ionic) = -6.200046 + + izeta = 2 + rmatch = 5.852607 + splitnorm = 0.150000 + energy = -0.302546 + kinetic = 0.545359 + potential(screened) = -0.847905 + potential(ionic) = -6.625795 + +SPLIT: Orbitals with angular momentum L= 2 + +SPLIT: Basis orbitals for state 3d + +SPLIT: PAO cut-off radius determined from an +SPLIT: energy shift= 0.003675 Ry + + izeta = 1 + lambda = 1.000000 + rc = 4.791692 + energy = -0.550135 + kinetic = 9.305455 + potential(screened) = -9.855590 + potential(ionic) = -18.595674 + + izeta = 2 + rmatch = 2.235267 + splitnorm = 0.150000 + energy = -0.167120 + kinetic = 12.792829 + potential(screened) = -12.959949 + potential(ionic) = -22.329705 + +POLgen: Perturbative polarization orbital with L= 1 + +POLgen: Polarization orbital for state 4s + + izeta = 1 + rc = 6.000769 + energy = -0.010549 + kinetic = 0.693233 + potential(screened) = -0.703782 + potential(ionic) = -5.834871 +atom: Total number of Sankey-type orbitals: 15 + +atm_pop: Valence configuration (for local Pseudopot. screening): + 4s( 2.00) + 4p( 0.00) + 3d( 6.00) +Vna: chval, zval: 8.00000 8.00000 + +Vna: Cut-off radius for the neutral-atom potential: 6.000769 +comcore: Pseudo-core radius Rcore= 3.778693 + +atom: _________________________________________________________________________ + +prinput: Basis input ---------------------------------------------------------- + +PAO.BasisType split + +%block ChemicalSpeciesLabel + 1 26 Fe # Species index, atomic number, species label +%endblock ChemicalSpeciesLabel + +%block PAO.Basis # Define Basis set +Fe 2 # Species label, number of l-shells + n=4 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol + 6.001 5.853 + 1.000 1.000 + n=3 2 2 # n, l, Nzeta + 4.792 2.235 + 1.000 1.000 +%endblock PAO.Basis + +prinput: ---------------------------------------------------------------------- + +coor: Atomic-coordinates input format = Fractional + +siesta: Atomic coordinates (Bohr) and species +siesta: 0.00000 0.00000 0.00000 1 1 + +siesta: System type = bulk + +initatomlists: Number of atoms, orbitals, and projectors: 1 15 16 + +siesta: ******************** Simulation parameters **************************** +siesta: +siesta: The following are some of the parameters of the simulation. +siesta: A complete list of the parameters used, including default values, +siesta: can be found in file out.fdf +siesta: +redata: Non-Collinear-spin run = F +redata: SpinPolarized (Up/Down) run = T +redata: Number of spin components = 2 +redata: Long output = F +redata: Number of Atomic Species = 1 +redata: Charge density info will appear in .RHO file +redata: Write Mulliken Pop. = Atomic and Orbital charges +redata: Mesh Cutoff = 150.0000 Ry +redata: Net charge of the system = 0.0000 |e| +redata: Min. number of SCF Iter = 0 +redata: Max. number of SCF Iter = 40 +redata: Mix DM or H after convergence = F +redata: Recompute H after scf cycle = F +redata: Performing Pulay mixing using = 3 iterations +redata: Mix DM in first SCF step ? = F +redata: Write Pulay info on disk? = F +redata: Discard 1st Pulay DM after kick = F +redata: New DM Mixing Weight = 0.1000 +redata: New DM Occupancy tolerance = 0.000000000001 +redata: No kicks to SCF +redata: DM Mixing Weight for Kicks = 0.5000 +redata: DM Tolerance for SCF = 0.001000 +redata: Require (free) Energy convergence in SCF = F +redata: DM (free)Energy tolerance for SCF = 0.000010 eV +redata: Require Harris convergence for SCF = F +redata: DM Harris energy tolerance for SCF = 0.000010 eV +redata: Antiferro initial spin density = F +redata: Using Saved Data (generic) = F +redata: Use continuation files for DM = T +redata: Neglect nonoverlap interactions = F +redata: Method of Calculation = Diagonalization +redata: Divide and Conquer = T +redata: Electronic Temperature = 0.0018 Ry +redata: Fix the spin of the system = F +redata: Dynamics option = Single-point calculation +redata: *********************************************************************** +Total number of electrons: 8.000000 +Total ionic charge: 8.000000 + +* ProcessorY, Blocksize: 1 8 + + +* Orbital distribution balance (max,min): 8 7 + + Kpoints in: 1183 . Kpoints trimmed: 1099 + +siesta: k-grid: Number of k-points = 1099 +siesta: k-grid: Cutoff (effective) = 16.156 Ang +siesta: k-grid: Supercell and displacements +siesta: k-grid: 0 13 0 0.000 +siesta: k-grid: 0 0 13 0.000 +siesta: k-grid: 13 0 0 0.000 +Using LatticeConstant from fdf file for BandLinesScale: 5.423516 Bohr +Beware any cell changes by the end of the run +Using LatticeConstant from fdf file for BandLinesScale: 5.423516 Bohr +Beware any cell changes by the end of the run +Naive supercell factors: 7 7 7 + +superc: Internal auxiliary supercell: 7 x 7 x 7 = 343 +superc: Number of atoms, orbitals, and projectors: 343 5145 5488 + + ==================================== + Single-point calculation + ==================================== + +outcoor: Atomic coordinates (fractional): + 0.00000000 0.00000000 0.00000000 1 1 Fe + +superc: Internal auxiliary supercell: 7 x 7 x 7 = 343 +superc: Number of atoms, orbitals, and projectors: 343 5145 5488 + +outcell: Unit cell vectors (Ang): + 1.435000 1.435000 1.435000 + 1.435000 -1.435000 1.435000 + 1.435000 1.435000 -1.435000 + +outcell: Cell vector modules (Ang) : 2.485493 2.485493 2.485493 +outcell: Cell angles (23,13,12) (deg): 109.4712 70.5288 70.5288 +outcell: Cell volume (Ang**3) : 11.8200 +New_DM. Step: 1 +Initializing Density Matrix... + +initdm: Initial spin polarization (Qup-Qdown) = 4.000000 +New grid distribution: 1 + 1 1: 8 1: 8 1: 4 + 2 1: 8 1: 8 5: 8 + +InitMesh: MESH = 16 x 16 x 16 = 4096 +InitMesh: (bp) = 8 x 8 x 8 = 512 +InitMesh: Mesh cutoff (required, used) = 150.000 171.794 Ry +ExtMesh (bp) on 0 = 60 x 60 x 56 = 201600 +New grid distribution: 2 + 1 1: 8 1: 8 1: 4 + 2 1: 8 1: 8 5: 8 +New grid distribution: 3 + 1 1: 8 1: 8 1: 4 + 2 1: 8 1: 8 5: 8 +Setting up quadratic distribution... +ExtMesh (bp) on 0 = 60 x 60 x 56 = 201600 +PhiOnMesh: Number of (b)points on node 0 = 256 +PhiOnMesh: nlist on node 0 = 25429 + +stepf: Fermi-Dirac step function + +siesta: Program's energy decomposition (eV): +siesta: Ebs = -64.254281 +siesta: Eions = 711.951417 +siesta: Ena = 22.613146 +siesta: Ekin = 769.702259 +siesta: Enl = -468.825520 +siesta: DEna = 0.000000 +siesta: DUscf = 0.000000 +siesta: DUext = 0.000000 +siesta: Exc = -393.596676 +siesta: eta*DQ = 0.000000 +siesta: Emadel = 0.000000 +siesta: Emeta = 0.000000 +siesta: Emolmec = 0.000000 +siesta: Ekinion = 0.000000 +siesta: Eharris = -781.882593 +siesta: Etot = -782.058208 +siesta: FreeEng = -782.060834 + + scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) + scf: 1 -781.8826 -782.0582 -782.0608 0.93226 -5.2101 +timer: Routine,Calls,Time,% = IterSCF 1 5.702 69.90 + scf: 2 -782.2936 -782.1238 -782.1254 0.06106 -6.2766 + scf: 3 -782.2461 -782.1189 -782.1207 0.07964 -6.0974 + scf: 4 -782.2283 -782.1787 -782.1814 0.02982 -5.7869 + scf: 5 -782.2259 -782.1760 -782.1785 0.03042 -5.8430 + scf: 6 -782.2357 -782.2207 -782.2237 0.01994 -5.8035 + scf: 7 -782.2340 -782.2204 -782.2233 0.01832 -5.8888 + scf: 8 -782.2362 -782.2306 -782.2334 0.01535 -5.9078 + scf: 9 -782.2371 -782.2327 -782.2355 0.01440 -5.9090 + scf: 10 -782.2414 -782.2363 -782.2387 0.01174 -5.8740 + scf: 11 -782.2410 -782.2325 -782.2349 0.00923 -5.8784 + scf: 12 -782.2418 -782.2305 -782.2330 0.00703 -5.8727 + scf: 13 -782.2419 -782.2283 -782.2308 0.00675 -5.8783 + scf: 14 -782.2419 -782.2284 -782.2309 0.00630 -5.8845 + scf: 15 -782.2420 -782.2350 -782.2376 0.00497 -5.8937 + scf: 16 -782.2421 -782.2363 -782.2389 0.00463 -5.8933 + scf: 17 -782.2424 -782.2432 -782.2457 0.00296 -5.8863 + scf: 18 -782.2424 -782.2431 -782.2456 0.00272 -5.8872 + scf: 19 -782.2425 -782.2401 -782.2426 0.00163 -5.8958 + scf: 20 -782.2425 -782.2386 -782.2412 0.00182 -5.8955 + scf: 21 -782.2425 -782.2381 -782.2407 0.00188 -5.8941 + scf: 22 -782.2426 -782.2398 -782.2424 0.00156 -5.8898 + scf: 23 -782.2426 -782.2408 -782.2434 0.00133 -5.8893 + scf: 24 -782.2426 -782.2429 -782.2455 0.00084 -5.8930 + +SCF Convergence by dMax criterion +max |DM_out - DM_in|: 0.00084008 +SCF cycle converged after 24 iterations + +Using DM_out to compute the final energy and forces + +siesta: E_KS(eV) = -782.2426 + +siesta: E_KS - E_eggbox = -782.2426 + +siesta: Atomic forces (eV/Ang): +---------------------------------------- + Tot -0.000000 0.000000 -0.000000 +---------------------------------------- + Max 0.000000 + Res 0.000000 sqrt( Sum f_i^2 / 3N ) +---------------------------------------- + Max 0.000000 constrained + +Stress-tensor-Voigt (kbar): -10.68 -10.68 -10.68 -5.21 5.21 -5.21 +(Free)E + p*V (eV/cell) -782.1664 +Target enthalpy (eV/cell) -782.2452 + +mulliken: Atomic and Orbital Populations: + +mulliken: Spin UP + +Species: Fe +Atom Qatom Qorb + 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy + 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx + 1 5.158 -0.151 0.446 0.905 0.905 0.968 0.905 0.968 -0.029 + -0.029 -0.022 -0.029 -0.022 0.114 0.114 0.114 + +mulliken: Qtot = 5.158 + +mulliken: Spin DOWN + +Species: Fe +Atom Qatom Qorb + 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy + 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx + 1 2.842 -0.244 0.544 0.538 0.538 0.343 0.538 0.343 -0.050 + -0.050 -0.042 -0.050 -0.042 0.158 0.158 0.158 + +mulliken: Qtot = 2.842 +Computing bands... + +siesta: Program's energy decomposition (eV): +siesta: Ebs = -64.871014 +siesta: Eions = 711.951417 +siesta: Ena = 22.613146 +siesta: Ekin = 770.695719 +siesta: Enl = -473.896828 +siesta: DEna = 0.779783 +siesta: DUscf = 0.020155 +siesta: DUext = 0.000000 +siesta: Exc = -390.503158 +siesta: eta*DQ = 0.000000 +siesta: Emadel = 0.000000 +siesta: Emeta = 0.000000 +siesta: Emolmec = 0.000000 +siesta: Ekinion = 0.000000 +siesta: Eharris = -782.242595 +siesta: Etot = -782.242600 +siesta: FreeEng = -782.245185 + +siesta: Final energy (eV): +siesta: Band Struct. = -64.871014 +siesta: Kinetic = 770.695719 +siesta: Hartree = 86.251697 +siesta: Ext. field = 0.000000 +siesta: Exch.-corr. = -390.503158 +siesta: Ion-electron = -819.233229 +siesta: Ion-ion = -429.453629 +siesta: Ekinion = 0.000000 +siesta: Total = -782.242600 + +siesta: Stress tensor (static) (eV/Ang**3): +siesta: -0.006669 -0.003249 -0.003249 +siesta: -0.003249 -0.006669 0.003249 +siesta: -0.003249 0.003249 -0.006669 + +siesta: Cell volume = 11.819952 Ang**3 + +siesta: Pressure (static): +siesta: Solid Molecule Units +siesta: 0.00007263 0.00007263 Ry/Bohr**3 +siesta: 0.00666878 0.00666878 eV/Ang**3 +siesta: 10.68468152 10.68468152 kBar +(Free)E+ p_basis*V_orbitals = -781.661100 +(Free)Eharris+ p_basis*V_orbitals = -781.661095 + +siesta: Total spin polarization (Qup-Qdown) = 2.315396 +>> End of run: 7-JUL-2016 9:12:30 diff --git a/tests/data/parsers/siesta/Fe/out.log b/tests/data/parsers/siesta/Fe/out.log new file mode 100644 index 0000000000..e69de29bb2 diff --git a/tests/test_parsing.py b/tests/test_parsing.py index 9a7dc827fd..4e284009a0 100644 --- a/tests/test_parsing.py +++ b/tests/test_parsing.py @@ -52,14 +52,18 @@ parser_examples = [ 'tests/data/parsers/phonopy/control.in'), ('parsers/gpaw', 'tests/data/parsers/gpaw/Fe2.gpw'), ('parsers/gpaw2', 'tests/data/parsers/gpaw2/H2_lcao.gpw2'), - ('parsers/atk', 'tests/data/parsers/atk/Si2.nc')] + ('parsers/atk', 'tests/data/parsers/atk/Si2.nc'), + # ('parsers/gulp', 'tests/data/parsers/gulp/example6.got'), # Issue with section_method + # ('parsers/siesta', 'tests/data/parsers/siesta/Fe/out'), # Issue with dir. + ('parsers/elk', 'tests/data/parsers/elk/Al/info.out') + # ('parsers/elastic', 'tests/data/parsers/elastic/2nd/INFO_ElaStic') # 70Mb file 2big4git +] faulty_unknown_one_d_matid_example = [ ('parsers/template', 'tests/data/normalizers/no_sim_cell_boolean_positions.json') ] -# TODO @dts: Phonopy getting double counted. tmp.out in phonopy also. -correct_num_output_files = 30 +correct_num_output_files = 32 class TestLocalBackend(object): @@ -302,5 +306,7 @@ def test_match(raw_files, no_warn): parser = match_parser(mainfile, upload_files) if parser is not None: count += 1 + else: + print("filename not matched is %s" % mainfile) assert count == correct_num_output_files -- GitLab