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 : nkpt
+     9 : nstsv
+
+     1  0.1250000000      0.1250000000      0.1250000000     : k-point, vkl
+ (state, eigenvalue and occupancy below)
+     1  -2.122364679       2.000000000    
+     2  -2.122259438       2.000000000    
+     3  -2.122259438       2.000000000    
+     4 -0.1286748619       2.000000000    
+     5  0.5745589210       0.000000000    
+     6  0.7051658566       0.000000000    
+     7  0.7051658566       0.000000000    
+     8  0.8151136384       0.000000000    
+     9  0.8605767411       0.000000000    
+
+
+     2  0.3750000000      0.1250000000      0.1250000000     : k-point, vkl
+ (state, eigenvalue and occupancy below)
+     1  -2.122741574       2.000000000    
+     2  -2.122411847       2.000000000    
+     3  -2.122334851       2.000000000    
+     4 -0.4678368645E-01   2.000000000    
+     5  0.3448210862       0.000000000    
+     6  0.5063335941       0.000000000    
+     7  0.6997894076       0.000000000    
+     8  0.7856802707       0.000000000    
+     9  0.8006252452       0.000000000    
+
+
+     3  0.6250000000      0.1250000000      0.1250000000     : k-point, vkl
+ (state, eigenvalue and occupancy below)
+     1  -2.122993479       2.000000000    
+     2  -2.122438302       2.000000000    
+     3  -2.122380402       2.000000000    
+     4  0.7353923216E-01   2.000000000    
+     5  0.1525458423       2.000000000    
+     6  0.5441924906       0.000000000    
+     7  0.5896331272       0.000000000    
+     8  0.6650293833       0.000000000    
+     9  0.8356862943       0.000000000    
+
+
+     4  0.8750000000      0.1250000000      0.1250000000     : k-point, vkl
+ (state, eigenvalue and occupancy below)
+     1  -2.122581428       2.000000000    
+     2  -2.122336125       2.000000000    
+     3  -2.122330979       2.000000000    
+     4 -0.8756585904E-01   2.000000000    
+     5  0.4593570587       0.000000000    
+     6  0.5896431645       0.000000000    
+     7  0.6561578100       0.000000000    
+     8  0.6997691538       0.000000000    
+     9  0.7958323137       0.000000000    
+
+
+     5  0.3750000000      0.3750000000      0.1250000000     : k-point, vkl
+ (state, eigenvalue and occupancy below)
+     1  -2.122790135       2.000000000    
+     2  -2.122463957       2.000000000    
+     3  -2.122434744       2.000000000    
+     4 -0.6380235792E-02   2.000000000    
+     5  0.3817063939       0.000000000    
+     6  0.4690786282       0.000000000    
+     7  0.5148235813       0.000000000    
+     8  0.5802200862       0.000000000    
+     9  0.7261290494       0.000000000    
+
+
+     6  0.6250000000      0.3750000000      0.1250000000     : k-point, vkl
+ (state, eigenvalue and occupancy below)
+     1  -2.122869897       2.000000000    
+     2  -2.122682147       2.000000000    
+     3  -2.122510464       2.000000000    
+     4  0.1507310056       2.000000000    
+     5  0.2285441300       2.000000000    
+     6  0.3154891470      0.2728059484E-20
+     7  0.3936611581       0.000000000    
+     8  0.7117965260       0.000000000    
+     9  0.8710552053       0.000000000    
+
+
+     7  0.8750000000      0.3750000000      0.1250000000     : k-point, vkl
+ (state, eigenvalue and occupancy below)
+     1  -2.122864752       2.000000000    
+     2  -2.122537526       2.000000000    
+     3  -2.122409389       2.000000000    
+     4  0.3373996622E-01   2.000000000    
+     5  0.2674457264      0.9997884984    
+     6  0.4306935410       0.000000000    
+     7  0.5070639965       0.000000000    
+     8  0.7471363675       0.000000000    
+     9  0.8351001601       0.000000000    
+
+
+     8  0.6250000000      0.6250000000      0.1250000000     : k-point, vkl
+ (state, eigenvalue and occupancy below)
+     1  -2.122963098       2.000000000    
+     2  -2.122576667       2.000000000    
+     3  -2.122517646       2.000000000    
+     4  0.1117263429       2.000000000    
+     5  0.2759063707      0.4230028254E-03
+     6  0.3436488571       0.000000000    
+     7  0.4781416554       0.000000000    
+     8  0.5396484561       0.000000000    
+     9  0.6904329374       0.000000000    
+
+
+     9  0.3750000000      0.3750000000      0.3750000000     : k-point, vkl
+ (state, eigenvalue and occupancy below)
+     1  -2.122916936       2.000000000    
+     2  -2.122351729       2.000000000    
+     3  -2.122351729       2.000000000    
+     4 -0.6328542043E-02   2.000000000    
+     5  0.2305217279       2.000000000    
+     6  0.6637824424       0.000000000    
+     7  0.6637824424       0.000000000    
+     8  0.7556756622       0.000000000    
+     9  0.7556756622       0.000000000    
+
+
+    10  0.6250000000      0.3750000000      0.3750000000     : k-point, vkl
+ (state, eigenvalue and occupancy below)
+     1  -2.122892972       2.000000000    
+     2  -2.122646630       2.000000000    
+     3  -2.122429945       2.000000000    
+     4  0.1129446001       2.000000000    
+     5  0.1900341612       2.000000000    
+     6  0.3547527304       0.000000000    
+     7  0.5520317928       0.000000000    
+     8  0.6304422575       0.000000000    
+     9  0.9658781777       0.000000000    
+
diff --git a/tests/data/parsers/elk/Al/EQATOMS.OUT b/tests/data/parsers/elk/Al/EQATOMS.OUT
new file mode 100644
index 0000000000..11ba34a160
--- /dev/null
+++ b/tests/data/parsers/elk/Al/EQATOMS.OUT
@@ -0,0 +1,4 @@
+
+Species :    1 (Al)
+ atom    1 is equivalent to atom(s)
+   1
diff --git a/tests/data/parsers/elk/Al/EVALCORE.OUT b/tests/data/parsers/elk/Al/EVALCORE.OUT
new file mode 100644
index 0000000000..d94c134536
--- /dev/null
+++ b/tests/data/parsers/elk/Al/EVALCORE.OUT
@@ -0,0 +1,4 @@
+
+Species :    1 (Al), atom :    1
+ n =  1, l =  0, k =  1 :   -54.83607356    
+ n =  2, l =  0, k =  1 :   -3.511752279    
diff --git a/tests/data/parsers/elk/Al/EVALFV.OUT b/tests/data/parsers/elk/Al/EVALFV.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..416928ea8c6e1b7913dab90cb54b4e293aafc422
GIT binary patch
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diff --git a/tests/data/parsers/elk/Al/EVALSV.OUT b/tests/data/parsers/elk/Al/EVALSV.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..33f8331fbdd347c31b76185b3b572cdd29ffb7b5
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diff --git a/tests/data/parsers/elk/Al/EVECFV.OUT b/tests/data/parsers/elk/Al/EVECFV.OUT
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diff --git a/tests/data/parsers/elk/Al/EVECSV.OUT b/tests/data/parsers/elk/Al/EVECSV.OUT
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diff --git a/tests/data/parsers/elk/Al/FERMIDOS.OUT b/tests/data/parsers/elk/Al/FERMIDOS.OUT
new file mode 100644
index 0000000000..deb6f2e4cd
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+   93.78964213    
+   93.78964311    
+   93.78964363    
+   93.78964384    
+   93.78964390    
+   93.78964393    
+   93.78964393    
diff --git a/tests/data/parsers/elk/Al/GAP.OUT b/tests/data/parsers/elk/Al/GAP.OUT
new file mode 100644
index 0000000000..1a51cd75f5
--- /dev/null
+++ b/tests/data/parsers/elk/Al/GAP.OUT
@@ -0,0 +1,19 @@
+    0.367907732220E-01
+    0.368044960624E-01
+    0.368228800917E-01
+    0.368434558093E-01
+    0.368638235136E-01
+    0.368819830650E-01
+    0.368966956680E-01
+    0.369075704624E-01
+    0.369149057106E-01
+    0.369194078453E-01
+    0.369219071736E-01
+    0.369231504502E-01
+    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|| Elk version 4.0.15 started |
+       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|| Ground-state run starting from atomic densities |
+       parser_elk.py:0103           input      no|+-------------------------------------------------+
+       parser_elk.py:0103           input      no|
+       parser_elk.py:0063         UNNAMED p_start|Lattice vectors :
+       parser_elk.py:0063         UNNAMED p_start|   3.826700000       3.826700000       0.000000000    
+       parser_elk.py:0063         UNNAMED p_start|   3.826700000       0.000000000       3.826700000    
+       parser_elk.py:0063         UNNAMED p_start|   0.000000000       3.826700000       3.826700000    
+       parser_elk.py:0063         UNNAMED      no|
+       parser_elk.py:0069         UNNAMED p_start|Reciprocal lattice vectors :
+       parser_elk.py:0069         UNNAMED p_start|  0.8209665387      0.8209665387     -0.8209665387    
+       parser_elk.py:0069         UNNAMED p_start|  0.8209665387     -0.8209665387      0.8209665387    
+       parser_elk.py:0069         UNNAMED p_start| -0.8209665387      0.8209665387      0.8209665387    
+       parser_elk.py:0069         UNNAMED      no|
+       parser_elk.py:0071         UNNAMED p_start|Unit cell volume      :    112.0735800    
+       parser_elk.py:0072         UNNAMED p_start|Brillouin zone volume :    2.213280003    
+       parser_elk.py:0072         UNNAMED      no|
+       parser_elk.py:0079         UNNAMED p_start|Species :    1 (Al)
+       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| muffin-tin radius :    2.200000000    
+       parser_elk.py:0076         UNNAMED p_start| number of radial points in muffin-tin :    397
+       parser_elk.py:0076         UNNAMED      no| number on inner part of muffin-tin    :    273
+       parser_elk.py:0079         UNNAMED   start| atomic positions (lattice), magnetic fields (Cartesian) :
+       parser_elk.py:0079         UNNAMED p_start|   1 :   0.00000000  0.00000000  0.00000000    0.00000000  0.00000000  0.00000000
+       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|k-point grid :      4     4     4
+       parser_elk.py:0083         UNNAMED p_start|k-point offset :   0.5000000000      0.5000000000      0.5000000000    
+       parser_elk.py:0083         UNNAMED      no|k-point set is reduced with full crystal symmetry group
+       parser_elk.py:0084         UNNAMED p_start|Total number of k-points :       10
+       parser_elk.py:0084         UNNAMED      no|
+       parser_elk.py:0085         UNNAMED p_start|Muffin-tin radius times maximum |G+k| :    7.000000000    
+       parser_elk.py:0085         UNNAMED      no| using average radius
+       parser_elk.py:0086         UNNAMED p_start|Maximum |G+k| for APW functions       :    3.181818182    
+       parser_elk.py:0086         UNNAMED      no|Maximum (1/2)|G+k|^2                  :    5.061983471    
+       parser_elk.py:0087         UNNAMED p_start|Maximum |G| for potential and density :    12.00000000    
+       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|G-vector grid sizes :     24    24    24
+       parser_elk.py:0089         UNNAMED p_start|Number of G-vectors :     3287
+       parser_elk.py:0089         UNNAMED      no|
+       parser_elk.py:0092         UNNAMED   start|Maximum angular momentum used for
+       parser_elk.py:0092         UNNAMED p_start| APW functions                      :    8
+       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|Total nuclear charge    :   -13.00000000    
+       parser_elk.py:0095         UNNAMED p_start|Total core charge       :    4.000000000    
+       parser_elk.py:0096         UNNAMED p_start|Total valence charge    :    9.000000000    
+       parser_elk.py:0096         UNNAMED      no|Total excess charge     :    0.000000000    
+       parser_elk.py:0097         UNNAMED p_start|Total electronic charge :    13.00000000    
+       parser_elk.py:0097         UNNAMED      no|
+       parser_elk.py:0098         UNNAMED p_start|Effective Wigner radius, r_s :    1.272009713    
+       parser_elk.py:0098         UNNAMED      no|
+       parser_elk.py:0099         UNNAMED p_start|Number of empty states         :    4
+       parser_elk.py:0100         UNNAMED p_start|Total number of valence states :    9
+       parser_elk.py:0101         UNNAMED p_start|Total number of core states    :    4
+       parser_elk.py:0101         UNNAMED      no|
+       parser_elk.py:0102         UNNAMED p_start|Total number of local-orbitals :    7
+       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|Smearing width :   0.1000000000E-02
+       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|| Self-consistent loop started |
+       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|| Loop number :    1 |
+       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| Fermi                       :     0.215413493034    
+       parser_elk.py:0116         UNNAMED p_start| sum of eigenvalues          :     -129.458254279    
+       parser_elk.py:0117         UNNAMED p_start| electron kinetic            :      241.701644717    
+       parser_elk.py:0118         UNNAMED p_start| core electron kinetic       :      179.611645457    
+       parser_elk.py:0119         UNNAMED p_start| Coulomb                     :     -466.138141516    
+       parser_elk.py:0120         UNNAMED p_start| Coulomb potential           :     -347.809442717    
+       parser_elk.py:0121         UNNAMED p_start| nuclear-nuclear             :     -42.2830580138    
+       parser_elk.py:0122         UNNAMED p_start| electron-nuclear            :     -499.900724288    
+       parser_elk.py:0123         UNNAMED p_start| Hartree                     :      76.0456407855    
+       parser_elk.py:0124         UNNAMED p_start| Madelung                    :     -292.233420158    
+       parser_elk.py:0125         UNNAMED p_start| xc potential                :     -23.3504562794    
+       parser_elk.py:0126         UNNAMED p_start| exchange                    :     -16.6911650609    
+       parser_elk.py:0127         UNNAMED p_start| correlation                 :    -0.988204423318    
+       parser_elk.py:0128         UNNAMED p_start| electron entropic           :    -0.260340444522E-03
+       parser_elk.py:0129         UNNAMED p_start| total energy                :     -242.116126624    
+       parser_elk.py:0129         UNNAMED      no|
+       parser_elk.py:0130         UNNAMED p_start|Density of states at Fermi energy :    93.79381046    
+       parser_elk.py:0130         UNNAMED      no| (states/Hartree/unit cell)
+       parser_elk.py:0130         UNNAMED      no|
+       parser_elk.py:0131         UNNAMED p_start|Estimated indirect band gap :   0.3679077322E-01
+       parser_elk.py:0131         UNNAMED      no| from k-point      9 to k-point      7
+       parser_elk.py:0132         UNNAMED p_start|Estimated direct band gap   :   0.8695883208E-01
+       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| core                        :    4.000000000    
+       parser_elk.py:0134         UNNAMED p_start| valence                     :    9.000000000    
+       parser_elk.py:0135         UNNAMED p_start| interstitial                :    1.787254820    
+       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|| Loop number :    2 |
+       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| Fermi                       :     0.220533363087    
+       parser_elk.py:0116         UNNAMED p_start| sum of eigenvalues          :     -129.438329032    
+       parser_elk.py:0117         UNNAMED p_start| electron kinetic            :      241.733476828    
+       parser_elk.py:0118         UNNAMED p_start| core electron kinetic       :      179.617408085    
+       parser_elk.py:0119         UNNAMED p_start| Coulomb                     :     -466.168724793    
+       parser_elk.py:0120         UNNAMED p_start| Coulomb potential           :     -347.818104100    
+       parser_elk.py:0121         UNNAMED p_start| nuclear-nuclear             :     -42.2830580138    
+       parser_elk.py:0122         UNNAMED p_start| electron-nuclear            :     -499.953229457    
+       parser_elk.py:0123         UNNAMED p_start| Hartree                     :      76.0675626783    
+       parser_elk.py:0124         UNNAMED p_start| Madelung                    :     -292.259672742    
+       parser_elk.py:0125         UNNAMED p_start| xc potential                :     -23.3537017594    
+       parser_elk.py:0126         UNNAMED p_start| exchange                    :     -16.6935508140    
+       parser_elk.py:0127         UNNAMED p_start| correlation                 :    -0.988266279303    
+       parser_elk.py:0128         UNNAMED p_start| electron entropic           :    -0.260334804942E-03
+       parser_elk.py:0129         UNNAMED p_start| total energy                :     -242.117325393    
+       parser_elk.py:0129         UNNAMED      no|
+       parser_elk.py:0130         UNNAMED p_start|Density of states at Fermi energy :    93.79313701    
+       parser_elk.py:0130         UNNAMED      no| (states/Hartree/unit cell)
+       parser_elk.py:0130         UNNAMED      no|
+       parser_elk.py:0131         UNNAMED p_start|Estimated indirect band gap :   0.3680449606E-01
+       parser_elk.py:0131         UNNAMED      no| from k-point      9 to k-point      7
+       parser_elk.py:0132         UNNAMED p_start|Estimated direct band gap   :   0.8695520291E-01
+       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| core                        :    4.000000000    
+       parser_elk.py:0134         UNNAMED p_start| valence                     :    9.000000000    
+       parser_elk.py:0135         UNNAMED p_start| interstitial                :    1.785934033    
+       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|| Loop number :    3 |
+       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| Fermi                       :     0.227461996191    
+       parser_elk.py:0116         UNNAMED p_start| sum of eigenvalues          :     -129.408444359    
+       parser_elk.py:0117         UNNAMED p_start| electron kinetic            :      241.777914729    
+       parser_elk.py:0118         UNNAMED p_start| core electron kinetic       :      179.623945696    
+       parser_elk.py:0119         UNNAMED p_start| Coulomb                     :     -466.206976186    
+       parser_elk.py:0120         UNNAMED p_start| Coulomb potential           :     -347.828563939    
+       parser_elk.py:0121         UNNAMED p_start| nuclear-nuclear             :     -42.2830580138    
+       parser_elk.py:0122         UNNAMED p_start| electron-nuclear            :     -500.019272406    
+       parser_elk.py:0123         UNNAMED p_start| Hartree                     :      76.0953542335    
+       parser_elk.py:0124         UNNAMED p_start| Madelung                    :     -292.292694217    
+       parser_elk.py:0125         UNNAMED p_start| xc potential                :     -23.3577951488    
+       parser_elk.py:0126         UNNAMED p_start| exchange                    :     -16.6965594216    
+       parser_elk.py:0127         UNNAMED p_start| correlation                 :    -0.988344850478    
+       parser_elk.py:0128         UNNAMED p_start| electron entropic           :    -0.260327947344E-03
+       parser_elk.py:0129         UNNAMED p_start| total energy                :     -242.114226057    
+       parser_elk.py:0129         UNNAMED      no|
+       parser_elk.py:0130         UNNAMED p_start|Density of states at Fermi energy :    93.79231979    
+       parser_elk.py:0130         UNNAMED      no| (states/Hartree/unit cell)
+       parser_elk.py:0130         UNNAMED      no|
+       parser_elk.py:0131         UNNAMED p_start|Estimated indirect band gap :   0.3682288009E-01
+       parser_elk.py:0131         UNNAMED      no| from k-point      9 to k-point      7
+       parser_elk.py:0132         UNNAMED p_start|Estimated direct band gap   :   0.8695035160E-01
+       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| core                        :    4.000000000    
+       parser_elk.py:0134         UNNAMED p_start| valence                     :    9.000000000    
+       parser_elk.py:0135         UNNAMED p_start| interstitial                :    1.784199860    
+       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|| Loop number :    4 |
+       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| Fermi                       :     0.235343100742    
+       parser_elk.py:0116         UNNAMED p_start| sum of eigenvalues          :     -129.369866489    
+       parser_elk.py:0117         UNNAMED p_start| electron kinetic            :      241.830537299    
+       parser_elk.py:0118         UNNAMED p_start| core electron kinetic       :      179.629828165    
+       parser_elk.py:0119         UNNAMED p_start| Coulomb                     :     -466.245397261    
+       parser_elk.py:0120         UNNAMED p_start| Coulomb potential           :     -347.838438974    
+       parser_elk.py:0121         UNNAMED p_start| nuclear-nuclear             :     -42.2830580138    
+       parser_elk.py:0122         UNNAMED p_start| electron-nuclear            :     -500.086239520    
+       parser_elk.py:0123         UNNAMED p_start| Hartree                     :      76.1239002733    
+       parser_elk.py:0124         UNNAMED p_start| Madelung                    :     -292.326177774    
+       parser_elk.py:0125         UNNAMED p_start| xc potential                :     -23.3619648139    
+       parser_elk.py:0126         UNNAMED p_start| exchange                    :     -16.6996233655    
+       parser_elk.py:0127         UNNAMED p_start| correlation                 :    -0.988425792769    
+       parser_elk.py:0128         UNNAMED p_start| electron entropic           :    -0.260321157853E-03
+       parser_elk.py:0129         UNNAMED p_start| total energy                :     -242.103169442    
+       parser_elk.py:0129         UNNAMED      no|
+       parser_elk.py:0130         UNNAMED p_start|Density of states at Fermi energy :    93.79151253    
+       parser_elk.py:0130         UNNAMED      no| (states/Hartree/unit cell)
+       parser_elk.py:0130         UNNAMED      no|
+       parser_elk.py:0131         UNNAMED p_start|Estimated indirect band gap :   0.3684345581E-01
+       parser_elk.py:0131         UNNAMED      no| from k-point      9 to k-point      7
+       parser_elk.py:0132         UNNAMED p_start|Estimated direct band gap   :   0.8694537864E-01
+       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| core                        :    4.000000000    
+       parser_elk.py:0134         UNNAMED p_start| valence                     :    9.000000000    
+       parser_elk.py:0135         UNNAMED p_start| interstitial                :    1.782320973    
+       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|| Loop number :    5 |
+       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| Fermi                       :     0.243262785694    
+       parser_elk.py:0116         UNNAMED p_start| sum of eigenvalues          :     -129.325201151    
+       parser_elk.py:0117         UNNAMED p_start| electron kinetic            :      241.886467846    
+       parser_elk.py:0118         UNNAMED p_start| core electron kinetic       :      179.634598851    
+       parser_elk.py:0119         UNNAMED p_start| Coulomb                     :     -466.277670476    
+       parser_elk.py:0120         UNNAMED p_start| Coulomb potential           :     -347.846158160    
+       parser_elk.py:0121         UNNAMED p_start| nuclear-nuclear             :     -42.2830580138    
+       parser_elk.py:0122         UNNAMED p_start| electron-nuclear            :     -500.143066764    
+       parser_elk.py:0123         UNNAMED p_start| Hartree                     :      76.1484543019    
+       parser_elk.py:0124         UNNAMED p_start| Madelung                    :     -292.354591396    
+       parser_elk.py:0125         UNNAMED p_start| xc potential                :     -23.3655108366    
+       parser_elk.py:0126         UNNAMED p_start| exchange                    :     -16.7022280784    
+       parser_elk.py:0127         UNNAMED p_start| correlation                 :    -0.988495834769    
+       parser_elk.py:0128         UNNAMED p_start| electron entropic           :    -0.260315432869E-03
+       parser_elk.py:0129         UNNAMED p_start| total energy                :     -242.082186859    
+       parser_elk.py:0129         UNNAMED      no|
+       parser_elk.py:0130         UNNAMED p_start|Density of states at Fermi energy :    93.79083328    
+       parser_elk.py:0130         UNNAMED      no| (states/Hartree/unit cell)
+       parser_elk.py:0130         UNNAMED      no|
+       parser_elk.py:0131         UNNAMED p_start|Estimated indirect band gap :   0.3686382351E-01
+       parser_elk.py:0131         UNNAMED      no| from k-point      9 to k-point      7
+       parser_elk.py:0132         UNNAMED p_start|Estimated direct band gap   :   0.8694136537E-01
+       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| core                        :    4.000000000    
+       parser_elk.py:0134         UNNAMED p_start| valence                     :    9.000000000    
+       parser_elk.py:0135         UNNAMED p_start| interstitial                :    1.780559669    
+       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|| Loop number :    6 |
+       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| Fermi                       :     0.250433003052    
+       parser_elk.py:0116         UNNAMED p_start| sum of eigenvalues          :     -129.278218804    
+       parser_elk.py:0117         UNNAMED p_start| electron kinetic            :      241.940457286    
+       parser_elk.py:0118         UNNAMED p_start| core electron kinetic       :      179.638306129    
+       parser_elk.py:0119         UNNAMED p_start| Coulomb                     :     -466.299902224    
+       parser_elk.py:0120         UNNAMED p_start| Coulomb potential           :     -347.850656294    
+       parser_elk.py:0121         UNNAMED p_start| nuclear-nuclear             :     -42.2830580138    
+       parser_elk.py:0122         UNNAMED p_start| electron-nuclear            :     -500.183032125    
+       parser_elk.py:0123         UNNAMED p_start| Hartree                     :      76.1661879155    
+       parser_elk.py:0124         UNNAMED p_start| Madelung                    :     -292.374574076    
+       parser_elk.py:0125         UNNAMED p_start| xc potential                :     -23.3680197952    
+       parser_elk.py:0126         UNNAMED p_start| exchange                    :     -16.7040697111    
+       parser_elk.py:0127         UNNAMED p_start| correlation                 :    -0.988547026652    
+       parser_elk.py:0128         UNNAMED p_start| electron entropic           :    -0.260311187604E-03
+       parser_elk.py:0129         UNNAMED p_start| total energy                :     -242.052321987    
+       parser_elk.py:0129         UNNAMED      no|
+       parser_elk.py:0130         UNNAMED p_start|Density of states at Fermi energy :    93.79033045    
+       parser_elk.py:0130         UNNAMED      no| (states/Hartree/unit cell)
+       parser_elk.py:0130         UNNAMED      no|
+       parser_elk.py:0131         UNNAMED p_start|Estimated indirect band gap :   0.3688198307E-01
+       parser_elk.py:0131         UNNAMED      no| from k-point      9 to k-point      7
+       parser_elk.py:0132         UNNAMED p_start|Estimated direct band gap   :   0.8693915259E-01
+       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| core                        :    4.000000000    
+       parser_elk.py:0134         UNNAMED p_start| valence                     :    9.000000000    
+       parser_elk.py:0135         UNNAMED p_start| interstitial                :    1.779105233    
+       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|| Loop number :    7 |
+       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| Fermi                       :     0.256327953199    
+       parser_elk.py:0116         UNNAMED p_start| sum of eigenvalues          :     -129.233592122    
+       parser_elk.py:0117         UNNAMED p_start| electron kinetic            :      241.987810094    
+       parser_elk.py:0118         UNNAMED p_start| core electron kinetic       :      179.641276158    
+       parser_elk.py:0119         UNNAMED p_start| Coulomb                     :     -466.311772689    
+       parser_elk.py:0120         UNNAMED p_start| Coulomb potential           :     -347.851945403    
+       parser_elk.py:0121         UNNAMED p_start| nuclear-nuclear             :     -42.2830580138    
+       parser_elk.py:0122         UNNAMED p_start| electron-nuclear            :     -500.205483947    
+       parser_elk.py:0123         UNNAMED p_start| Hartree                     :      76.1767692721    
+       parser_elk.py:0124         UNNAMED p_start| Madelung                    :     -292.385799987    
+       parser_elk.py:0125         UNNAMED p_start| xc potential                :     -23.3694568132    
+       parser_elk.py:0126         UNNAMED p_start| exchange                    :     -16.7051229493    
+       parser_elk.py:0127         UNNAMED p_start| correlation                 :    -0.988578302001    
+       parser_elk.py:0128         UNNAMED p_start| electron entropic           :    -0.260308379960E-03
+       parser_elk.py:0129         UNNAMED p_start| total energy                :     -242.017924155    
+       parser_elk.py:0129         UNNAMED      no|
+       parser_elk.py:0130         UNNAMED p_start|Density of states at Fermi energy :    93.78999830    
+       parser_elk.py:0130         UNNAMED      no| (states/Hartree/unit cell)
+       parser_elk.py:0130         UNNAMED      no|
+       parser_elk.py:0131         UNNAMED p_start|Estimated indirect band gap :   0.3689669567E-01
+       parser_elk.py:0131         UNNAMED      no| from k-point      9 to k-point      7
+       parser_elk.py:0132         UNNAMED p_start|Estimated direct band gap   :   0.8693886753E-01
+       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| core                        :    4.000000000    
+       parser_elk.py:0134         UNNAMED p_start| valence                     :    9.000000000    
+       parser_elk.py:0135         UNNAMED p_start| interstitial                :    1.778038149    
+       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|| Loop number :    8 |
+       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| Fermi                       :     0.260737951022    
+       parser_elk.py:0116         UNNAMED p_start| sum of eigenvalues          :     -129.195645050    
+       parser_elk.py:0117         UNNAMED p_start| electron kinetic            :      242.025442370    
+       parser_elk.py:0118         UNNAMED p_start| core electron kinetic       :      179.643825162    
+       parser_elk.py:0119         UNNAMED p_start| Coulomb                     :     -466.315837562    
+       parser_elk.py:0120         UNNAMED p_start| Coulomb potential           :     -347.851013207    
+       parser_elk.py:0121         UNNAMED p_start| nuclear-nuclear             :     -42.2830580138    
+       parser_elk.py:0122         UNNAMED p_start| electron-nuclear            :     -500.214545891    
+       parser_elk.py:0123         UNNAMED p_start| Hartree                     :      76.1817663420    
+       parser_elk.py:0124         UNNAMED p_start| Madelung                    :     -292.390330959    
+       parser_elk.py:0125         UNNAMED p_start| xc potential                :     -23.3700742143    
+       parser_elk.py:0126         UNNAMED p_start| exchange                    :     -16.7055737771    
+       parser_elk.py:0127         UNNAMED p_start| correlation                 :    -0.988593845529    
+       parser_elk.py:0128         UNNAMED p_start| electron entropic           :    -0.260306726224E-03
+       parser_elk.py:0129         UNNAMED p_start| total energy                :     -241.984823121    
+       parser_elk.py:0129         UNNAMED      no|
+       parser_elk.py:0130         UNNAMED p_start|Density of states at Fermi energy :    93.78980281    
+       parser_elk.py:0130         UNNAMED      no| (states/Hartree/unit cell)
+       parser_elk.py:0130         UNNAMED      no|
+       parser_elk.py:0131         UNNAMED p_start|Estimated indirect band gap :   0.3690757046E-01
+       parser_elk.py:0131         UNNAMED      no| from k-point      9 to k-point      7
+       parser_elk.py:0132         UNNAMED p_start|Estimated direct band gap   :   0.8693993451E-01
+       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| core                        :    4.000000000    
+       parser_elk.py:0134         UNNAMED p_start| valence                     :    9.000000000    
+       parser_elk.py:0135         UNNAMED p_start| interstitial                :    1.777338919    
+       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|| Loop number :    9 |
+       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| Fermi                       :     0.263735621085    
+       parser_elk.py:0116         UNNAMED p_start| sum of eigenvalues          :     -129.166960757    
+       parser_elk.py:0117         UNNAMED p_start| electron kinetic            :      242.052408382    
+       parser_elk.py:0118         UNNAMED p_start| core electron kinetic       :      179.646039257    
+       parser_elk.py:0119         UNNAMED p_start| Coulomb                     :     -466.315632908    
+       parser_elk.py:0120         UNNAMED p_start| Coulomb potential           :     -347.849147693    
+       parser_elk.py:0121         UNNAMED p_start| nuclear-nuclear             :     -42.2830580138    
+       parser_elk.py:0122         UNNAMED p_start| electron-nuclear            :     -500.216002095    
+       parser_elk.py:0123         UNNAMED p_start| Hartree                     :      76.1834272011    
+       parser_elk.py:0124         UNNAMED p_start| Madelung                    :     -292.391059062    
+       parser_elk.py:0125         UNNAMED p_start| xc potential                :     -23.3702214458    
+       parser_elk.py:0126         UNNAMED p_start| exchange                    :     -16.7056795123    
+       parser_elk.py:0127         UNNAMED p_start| correlation                 :    -0.988599768890    
+       parser_elk.py:0128         UNNAMED p_start| electron entropic           :    -0.260305874084E-03
+       parser_elk.py:0129         UNNAMED p_start| total energy                :     -241.957764113    
+       parser_elk.py:0129         UNNAMED      no|
+       parser_elk.py:0130         UNNAMED p_start|Density of states at Fermi energy :    93.78970213    
+       parser_elk.py:0130         UNNAMED      no| (states/Hartree/unit cell)
+       parser_elk.py:0130         UNNAMED      no|
+       parser_elk.py:0131         UNNAMED p_start|Estimated indirect band gap :   0.3691490571E-01
+       parser_elk.py:0131         UNNAMED      no| from k-point      9 to k-point      7
+       parser_elk.py:0132         UNNAMED p_start|Estimated direct band gap   :   0.8694150917E-01
+       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| core                        :    4.000000000    
+       parser_elk.py:0134         UNNAMED p_start| valence                     :    9.000000000    
+       parser_elk.py:0135         UNNAMED p_start| interstitial                :    1.776928011    
+       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|| Loop number :   10 |
+       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| Fermi                       :     0.265579911211    
+       parser_elk.py:0116         UNNAMED p_start| sum of eigenvalues          :     -129.147784360    
+       parser_elk.py:0117         UNNAMED p_start| electron kinetic            :      242.069734152    
+       parser_elk.py:0118         UNNAMED p_start| core electron kinetic       :      179.647828451    
+       parser_elk.py:0119         UNNAMED p_start| Coulomb                     :     -466.314020069    
+       parser_elk.py:0120         UNNAMED p_start| Coulomb potential           :     -347.847335602    
+       parser_elk.py:0121         UNNAMED p_start| nuclear-nuclear             :     -42.2830580138    
+       parser_elk.py:0122         UNNAMED p_start| electron-nuclear            :     -500.214588508    
+       parser_elk.py:0123         UNNAMED p_start| Hartree                     :      76.1836264531    
+       parser_elk.py:0124         UNNAMED p_start| Madelung                    :     -292.390352268    
+       parser_elk.py:0125         UNNAMED p_start| xc potential                :     -23.3701829102    
+       parser_elk.py:0126         UNNAMED p_start| exchange                    :     -16.7056494252    
+       parser_elk.py:0127         UNNAMED p_start| correlation                 :    -0.988601234660    
+       parser_elk.py:0128         UNNAMED p_start| electron entropic           :    -0.260305504718E-03
+       parser_elk.py:0129         UNNAMED p_start| total energy                :     -241.938796882    
+       parser_elk.py:0129         UNNAMED      no|
+       parser_elk.py:0130         UNNAMED p_start|Density of states at Fermi energy :    93.78965849    
+       parser_elk.py:0130         UNNAMED      no| (states/Hartree/unit cell)
+       parser_elk.py:0130         UNNAMED      no|
+       parser_elk.py:0131         UNNAMED p_start|Estimated indirect band gap :   0.3691940785E-01
+       parser_elk.py:0131         UNNAMED      no| from k-point      9 to k-point      7
+       parser_elk.py:0132         UNNAMED p_start|Estimated direct band gap   :   0.8694293801E-01
+       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| core                        :    4.000000000    
+       parser_elk.py:0134         UNNAMED p_start| valence                     :    9.000000000    
+       parser_elk.py:0135         UNNAMED p_start| interstitial                :    1.776710844    
+       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|| Loop number :   11 |
+       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| Fermi                       :     0.266600835897    
+       parser_elk.py:0116         UNNAMED p_start| sum of eigenvalues          :     -129.136484966    
+       parser_elk.py:0117         UNNAMED p_start| electron kinetic            :      242.079659217    
+       parser_elk.py:0118         UNNAMED p_start| core electron kinetic       :      179.649103915    
+       parser_elk.py:0119         UNNAMED p_start| Coulomb                     :     -466.312525435    
+       parser_elk.py:0120         UNNAMED p_start| Coulomb potential           :     -347.846029477    
+       parser_elk.py:0121         UNNAMED p_start| nuclear-nuclear             :     -42.2830580138    
+       parser_elk.py:0122         UNNAMED p_start| electron-nuclear            :     -500.212905366    
+       parser_elk.py:0123         UNNAMED p_start| Hartree                     :      76.1834379447    
+       parser_elk.py:0124         UNNAMED p_start| Madelung                    :     -292.389510697    
+       parser_elk.py:0125         UNNAMED p_start| xc potential                :     -23.3701147065    
+       parser_elk.py:0126         UNNAMED p_start| exchange                    :     -16.7055982216    
+       parser_elk.py:0127         UNNAMED p_start| correlation                 :    -0.988601270089    
+       parser_elk.py:0128         UNNAMED p_start| electron entropic           :    -0.260305381738E-03
+       parser_elk.py:0129         UNNAMED p_start| total energy                :     -241.927326015    
+       parser_elk.py:0129         UNNAMED      no|
+       parser_elk.py:0130         UNNAMED p_start|Density of states at Fermi energy :    93.78964396    
+       parser_elk.py:0130         UNNAMED      no| (states/Hartree/unit cell)
+       parser_elk.py:0130         UNNAMED      no|
+       parser_elk.py:0131         UNNAMED p_start|Estimated indirect band gap :   0.3692190717E-01
+       parser_elk.py:0131         UNNAMED      no| from k-point      9 to k-point      7
+       parser_elk.py:0132         UNNAMED p_start|Estimated direct band gap   :   0.8694394044E-01
+       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| core                        :    4.000000000    
+       parser_elk.py:0134         UNNAMED p_start| valence                     :    9.000000000    
+       parser_elk.py:0135         UNNAMED p_start| interstitial                :    1.776607767    
+       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|| Loop number :   12 |
+       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| Fermi                       :     0.267105249827    
+       parser_elk.py:0116         UNNAMED p_start| sum of eigenvalues          :     -129.130630265    
+       parser_elk.py:0117         UNNAMED p_start| electron kinetic            :      242.084698168    
+       parser_elk.py:0118         UNNAMED p_start| core electron kinetic       :      179.649888291    
+       parser_elk.py:0119         UNNAMED p_start| Coulomb                     :     -466.311583666    
+       parser_elk.py:0120         UNNAMED p_start| Coulomb potential           :     -347.845259801    
+       parser_elk.py:0121         UNNAMED p_start| nuclear-nuclear             :     -42.2830580138    
+       parser_elk.py:0122         UNNAMED p_start| electron-nuclear            :     -500.211791504    
+       parser_elk.py:0123         UNNAMED p_start| Hartree                     :      76.1832658518    
+       parser_elk.py:0124         UNNAMED p_start| Madelung                    :     -292.388953766    
+       parser_elk.py:0125         UNNAMED p_start| xc potential                :     -23.3700686322    
+       parser_elk.py:0126         UNNAMED p_start| exchange                    :     -16.7055637926    
+       parser_elk.py:0127         UNNAMED p_start| correlation                 :    -0.988601093205    
+       parser_elk.py:0128         UNNAMED p_start| electron entropic           :    -0.260305359678E-03
+       parser_elk.py:0129         UNNAMED p_start| total energy                :     -241.921310689    
+       parser_elk.py:0129         UNNAMED      no|
+       parser_elk.py:0130         UNNAMED p_start|Density of states at Fermi energy :    93.78964136    
+       parser_elk.py:0130         UNNAMED      no| (states/Hartree/unit cell)
+       parser_elk.py:0130         UNNAMED      no|
+       parser_elk.py:0131         UNNAMED p_start|Estimated indirect band gap :   0.3692315045E-01
+       parser_elk.py:0131         UNNAMED      no| from k-point      9 to k-point      7
+       parser_elk.py:0132         UNNAMED p_start|Estimated direct band gap   :   0.8694452531E-01
+       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| core                        :    4.000000000    
+       parser_elk.py:0134         UNNAMED p_start| valence                     :    9.000000000    
+       parser_elk.py:0135         UNNAMED p_start| interstitial                :    1.776564303    
+       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|| Loop number :   13 |
+       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| Fermi                       :     0.267325344349    
+       parser_elk.py:0116         UNNAMED p_start| sum of eigenvalues          :     -129.127970001    
+       parser_elk.py:0117         UNNAMED p_start| electron kinetic            :      242.086948466    
+       parser_elk.py:0118         UNNAMED p_start| core electron kinetic       :      179.650301430    
+       parser_elk.py:0119         UNNAMED p_start| Coulomb                     :     -466.311106098    
+       parser_elk.py:0120         UNNAMED p_start| Coulomb potential           :     -347.844872347    
+       parser_elk.py:0121         UNNAMED p_start| nuclear-nuclear             :     -42.2830580138    
+       parser_elk.py:0122         UNNAMED p_start| electron-nuclear            :     -500.211223822    
+       parser_elk.py:0123         UNNAMED p_start| Hartree                     :      76.1831757377    
+       parser_elk.py:0124         UNNAMED p_start| Madelung                    :     -292.388669925    
+       parser_elk.py:0125         UNNAMED p_start| xc potential                :     -23.3700461208    
+       parser_elk.py:0126         UNNAMED p_start| exchange                    :     -16.7055469886    
+       parser_elk.py:0127         UNNAMED p_start| correlation                 :    -0.988600985083    
+       parser_elk.py:0128         UNNAMED p_start| electron entropic           :    -0.260305366202E-03
+       parser_elk.py:0129         UNNAMED p_start| total energy                :     -241.918565911    
+       parser_elk.py:0129         UNNAMED      no|
+       parser_elk.py:0130         UNNAMED p_start|Density of states at Fermi energy :    93.78964213    
+       parser_elk.py:0130         UNNAMED      no| (states/Hartree/unit cell)
+       parser_elk.py:0130         UNNAMED      no|
+       parser_elk.py:0131         UNNAMED p_start|Estimated indirect band gap :   0.3692369751E-01
+       parser_elk.py:0131         UNNAMED      no| from k-point      9 to k-point      7
+       parser_elk.py:0132         UNNAMED p_start|Estimated direct band gap   :   0.8694481952E-01
+       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| core                        :    4.000000000    
+       parser_elk.py:0134         UNNAMED p_start| valence                     :    9.000000000    
+       parser_elk.py:0135         UNNAMED p_start| interstitial                :    1.776548436    
+       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|| Loop number :   14 |
+       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| Fermi                       :     0.267408969961    
+       parser_elk.py:0116         UNNAMED p_start| sum of eigenvalues          :     -129.126916577    
+       parser_elk.py:0117         UNNAMED p_start| electron kinetic            :      242.087822376    
+       parser_elk.py:0118         UNNAMED p_start| core electron kinetic       :      179.650486917    
+       parser_elk.py:0119         UNNAMED p_start| Coulomb                     :     -466.310898141    
+       parser_elk.py:0120         UNNAMED p_start| Coulomb potential           :     -347.844701965    
+       parser_elk.py:0121         UNNAMED p_start| nuclear-nuclear             :     -42.2830580138    
+       parser_elk.py:0122         UNNAMED p_start| electron-nuclear            :     -500.210978288    
+       parser_elk.py:0123         UNNAMED p_start| Hartree                     :      76.1831381614    
+       parser_elk.py:0124         UNNAMED p_start| Madelung                    :     -292.388547158    
+       parser_elk.py:0125         UNNAMED p_start| xc potential                :     -23.3700369875    
+       parser_elk.py:0126         UNNAMED p_start| exchange                    :     -16.7055401723    
+       parser_elk.py:0127         UNNAMED p_start| correlation                 :    -0.988600939657    
+       parser_elk.py:0128         UNNAMED p_start| electron entropic           :    -0.260305374467E-03
+       parser_elk.py:0129         UNNAMED p_start| total energy                :     -241.917477182    
+       parser_elk.py:0129         UNNAMED      no|
+       parser_elk.py:0130         UNNAMED p_start|Density of states at Fermi energy :    93.78964311    
+       parser_elk.py:0130         UNNAMED      no| (states/Hartree/unit cell)
+       parser_elk.py:0130         UNNAMED      no|
+       parser_elk.py:0131         UNNAMED p_start|Estimated indirect band gap :   0.3692390694E-01
+       parser_elk.py:0131         UNNAMED      no| from k-point      9 to k-point      7
+       parser_elk.py:0132         UNNAMED p_start|Estimated direct band gap   :   0.8694494876E-01
+       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| core                        :    4.000000000    
+       parser_elk.py:0134         UNNAMED p_start| valence                     :    9.000000000    
+       parser_elk.py:0135         UNNAMED p_start| interstitial                :    1.776543643    
+       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|| Loop number :   15 |
+       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| Fermi                       :     0.267436112180    
+       parser_elk.py:0116         UNNAMED p_start| sum of eigenvalues          :     -129.126558016    
+       parser_elk.py:0117         UNNAMED p_start| electron kinetic            :      242.088112056    
+       parser_elk.py:0118         UNNAMED p_start| core electron kinetic       :      179.650557012    
+       parser_elk.py:0119         UNNAMED p_start| Coulomb                     :     -466.310818879    
+       parser_elk.py:0120         UNNAMED p_start| Coulomb potential           :     -347.844636328    
+       parser_elk.py:0121         UNNAMED p_start| nuclear-nuclear             :     -42.2830580138    
+       parser_elk.py:0122         UNNAMED p_start| electron-nuclear            :     -500.210885402    
+       parser_elk.py:0123         UNNAMED p_start| Hartree                     :      76.1831245370    
+       parser_elk.py:0124         UNNAMED p_start| Madelung                    :     -292.388500715    
+       parser_elk.py:0125         UNNAMED p_start| xc potential                :     -23.3700337436    
+       parser_elk.py:0126         UNNAMED p_start| exchange                    :     -16.7055377519    
+       parser_elk.py:0127         UNNAMED p_start| correlation                 :    -0.988600922903    
+       parser_elk.py:0128         UNNAMED p_start| electron entropic           :    -0.260305378927E-03
+       parser_elk.py:0129         UNNAMED p_start| total energy                :     -241.917105803    
+       parser_elk.py:0129         UNNAMED      no|
+       parser_elk.py:0130         UNNAMED p_start|Density of states at Fermi energy :    93.78964363    
+       parser_elk.py:0130         UNNAMED      no| (states/Hartree/unit cell)
+       parser_elk.py:0130         UNNAMED      no|
+       parser_elk.py:0131         UNNAMED p_start|Estimated indirect band gap :   0.3692397525E-01
+       parser_elk.py:0131         UNNAMED      no| from k-point      9 to k-point      7
+       parser_elk.py:0132         UNNAMED p_start|Estimated direct band gap   :   0.8694499768E-01
+       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| core                        :    4.000000000    
+       parser_elk.py:0134         UNNAMED p_start| valence                     :    9.000000000    
+       parser_elk.py:0135         UNNAMED p_start| interstitial                :    1.776542531    
+       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|| Loop number :   16 |
+       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| Fermi                       :     0.267443437990    
+       parser_elk.py:0116         UNNAMED p_start| sum of eigenvalues          :     -129.126455642    
+       parser_elk.py:0117         UNNAMED p_start| electron kinetic            :      242.088191638    
+       parser_elk.py:0118         UNNAMED p_start| core electron kinetic       :      179.650578706    
+       parser_elk.py:0119         UNNAMED p_start| Coulomb                     :     -466.310792776    
+       parser_elk.py:0120         UNNAMED p_start| Coulomb potential           :     -347.844614536    
+       parser_elk.py:0121         UNNAMED p_start| nuclear-nuclear             :     -42.2830580138    
+       parser_elk.py:0122         UNNAMED p_start| electron-nuclear            :     -500.210854989    
+       parser_elk.py:0123         UNNAMED p_start| Hartree                     :      76.1831202260    
+       parser_elk.py:0124         UNNAMED p_start| Madelung                    :     -292.388485508    
+       parser_elk.py:0125         UNNAMED p_start| xc potential                :     -23.3700327438    
+       parser_elk.py:0126         UNNAMED p_start| exchange                    :     -16.7055370061    
+       parser_elk.py:0127         UNNAMED p_start| correlation                 :    -0.988600917455    
+       parser_elk.py:0128         UNNAMED p_start| electron entropic           :    -0.260305380648E-03
+       parser_elk.py:0129         UNNAMED p_start| total energy                :     -241.916999367    
+       parser_elk.py:0129         UNNAMED      no|
+       parser_elk.py:0130         UNNAMED p_start|Density of states at Fermi energy :    93.78964384    
+       parser_elk.py:0130         UNNAMED      no| (states/Hartree/unit cell)
+       parser_elk.py:0130         UNNAMED      no|
+       parser_elk.py:0131         UNNAMED p_start|Estimated indirect band gap :   0.3692399374E-01
+       parser_elk.py:0131         UNNAMED      no| from k-point      9 to k-point      7
+       parser_elk.py:0132         UNNAMED p_start|Estimated direct band gap   :   0.8694501295E-01
+       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| core                        :    4.000000000    
+       parser_elk.py:0134         UNNAMED p_start| valence                     :    9.000000000    
+       parser_elk.py:0135         UNNAMED p_start| interstitial                :    1.776542363    
+       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|| Loop number :   17 |
+       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| Fermi                       :     0.267445019100    
+       parser_elk.py:0116         UNNAMED p_start| sum of eigenvalues          :     -129.126431989    
+       parser_elk.py:0117         UNNAMED p_start| electron kinetic            :      242.088208927    
+       parser_elk.py:0118         UNNAMED p_start| core electron kinetic       :      179.650583941    
+       parser_elk.py:0119         UNNAMED p_start| Coulomb                     :     -466.310785562    
+       parser_elk.py:0120         UNNAMED p_start| Coulomb potential           :     -347.844608437    
+       parser_elk.py:0121         UNNAMED p_start| nuclear-nuclear             :     -42.2830580138    
+       parser_elk.py:0122         UNNAMED p_start| electron-nuclear            :     -500.210846659    
+       parser_elk.py:0123         UNNAMED p_start| Hartree                     :      76.1831191110    
+       parser_elk.py:0124         UNNAMED p_start| Madelung                    :     -292.388481343    
+       parser_elk.py:0125         UNNAMED p_start| xc potential                :     -23.3700324786    
+       parser_elk.py:0126         UNNAMED p_start| exchange                    :     -16.7055368084    
+       parser_elk.py:0127         UNNAMED p_start| correlation                 :    -0.988600915877    
+       parser_elk.py:0128         UNNAMED p_start| electron entropic           :    -0.260305381211E-03
+       parser_elk.py:0129         UNNAMED p_start| total energy                :     -241.916974665    
+       parser_elk.py:0129         UNNAMED      no|
+       parser_elk.py:0130         UNNAMED p_start|Density of states at Fermi energy :    93.78964390    
+       parser_elk.py:0130         UNNAMED      no| (states/Hartree/unit cell)
+       parser_elk.py:0130         UNNAMED      no|
+       parser_elk.py:0131         UNNAMED p_start|Estimated indirect band gap :   0.3692399776E-01
+       parser_elk.py:0131         UNNAMED      no| from k-point      9 to k-point      7
+       parser_elk.py:0132         UNNAMED p_start|Estimated direct band gap   :   0.8694501655E-01
+       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| core                        :    4.000000000    
+       parser_elk.py:0134         UNNAMED p_start| valence                     :    9.000000000    
+       parser_elk.py:0135         UNNAMED p_start| interstitial                :    1.776542358    
+       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|| Loop number :   18 |
+       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| Fermi                       :     0.267445275570    
+       parser_elk.py:0116         UNNAMED p_start| sum of eigenvalues          :     -129.126427826    
+       parser_elk.py:0117         UNNAMED p_start| electron kinetic            :      242.088211658    
+       parser_elk.py:0118         UNNAMED p_start| core electron kinetic       :      179.650584835    
+       parser_elk.py:0119         UNNAMED p_start| Coulomb                     :     -466.310783930    
+       parser_elk.py:0120         UNNAMED p_start| Coulomb potential           :     -347.844607063    
+       parser_elk.py:0121         UNNAMED p_start| nuclear-nuclear             :     -42.2830580138    
+       parser_elk.py:0122         UNNAMED p_start| electron-nuclear            :     -500.210844770    
+       parser_elk.py:0123         UNNAMED p_start| Hartree                     :      76.1831188537    
+       parser_elk.py:0124         UNNAMED p_start| Madelung                    :     -292.388480399    
+       parser_elk.py:0125         UNNAMED p_start| xc potential                :     -23.3700324219    
+       parser_elk.py:0126         UNNAMED p_start| exchange                    :     -16.7055367661    
+       parser_elk.py:0127         UNNAMED p_start| correlation                 :    -0.988600915517    
+       parser_elk.py:0128         UNNAMED p_start| electron entropic           :    -0.260305381403E-03
+       parser_elk.py:0129         UNNAMED p_start| total energy                :     -241.916970259    
+       parser_elk.py:0129         UNNAMED      no|
+       parser_elk.py:0130         UNNAMED p_start|Density of states at Fermi energy :    93.78964393    
+       parser_elk.py:0130         UNNAMED      no| (states/Hartree/unit cell)
+       parser_elk.py:0130         UNNAMED      no|
+       parser_elk.py:0131         UNNAMED p_start|Estimated indirect band gap :   0.3692399843E-01
+       parser_elk.py:0131         UNNAMED      no| from k-point      9 to k-point      7
+       parser_elk.py:0132         UNNAMED p_start|Estimated direct band gap   :   0.8694501701E-01
+       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| core                        :    4.000000000    
+       parser_elk.py:0134         UNNAMED p_start| valence                     :    9.000000000    
+       parser_elk.py:0135         UNNAMED p_start| interstitial                :    1.776542362    
+       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|| Loop number :   19 |
+       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| Fermi                       :     0.267445303377    
+       parser_elk.py:0116         UNNAMED p_start| sum of eigenvalues          :     -129.126427348    
+       parser_elk.py:0117         UNNAMED p_start| electron kinetic            :      242.088211932    
+       parser_elk.py:0118         UNNAMED p_start| core electron kinetic       :      179.650584913    
+       parser_elk.py:0119         UNNAMED p_start| Coulomb                     :     -466.310783732    
+       parser_elk.py:0120         UNNAMED p_start| Coulomb potential           :     -347.844606860    
+       parser_elk.py:0121         UNNAMED p_start| nuclear-nuclear             :     -42.2830580138    
+       parser_elk.py:0122         UNNAMED p_start| electron-nuclear            :     -500.210844576    
+       parser_elk.py:0123         UNNAMED p_start| Hartree                     :      76.1831188582    
+       parser_elk.py:0124         UNNAMED p_start| Madelung                    :     -292.388480302    
+       parser_elk.py:0125         UNNAMED p_start| xc potential                :     -23.3700324195    
+       parser_elk.py:0126         UNNAMED p_start| exchange                    :     -16.7055367643    
+       parser_elk.py:0127         UNNAMED p_start| correlation                 :    -0.988600915564    
+       parser_elk.py:0128         UNNAMED p_start| electron entropic           :    -0.260305381475E-03
+       parser_elk.py:0129         UNNAMED p_start| total energy                :     -241.916969785    
+       parser_elk.py:0129         UNNAMED      no|
+       parser_elk.py:0130         UNNAMED p_start|Density of states at Fermi energy :    93.78964393    
+       parser_elk.py:0130         UNNAMED      no| (states/Hartree/unit cell)
+       parser_elk.py:0130         UNNAMED      no|
+       parser_elk.py:0131         UNNAMED p_start|Estimated indirect band gap :   0.3692399852E-01
+       parser_elk.py:0131         UNNAMED      no| from k-point      9 to k-point      7
+       parser_elk.py:0132         UNNAMED p_start|Estimated direct band gap   :   0.8694501693E-01
+       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| core                        :    4.000000000    
+       parser_elk.py:0134         UNNAMED p_start| valence                     :    9.000000000    
+       parser_elk.py:0135         UNNAMED p_start| interstitial                :    1.776542363    
+       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
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GIT binary patch
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z?5Q6gu&^S_4hMy8b{yPCR$9YcjGcys6=`<7c=D~t<==Z~IAb>%Aqw*cj3zFuL?=r7
Zp5I|jq#ZE#BWM!hgUECRb3bkD0038;HoE`-

literal 0
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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
+  0.3845109757E-03
+  0.1177645087E-03
+  0.3036376550E-04
+  0.6391586028E-05
+  0.1081295156E-05
+  0.1979730763E-06
diff --git a/tests/data/parsers/elk/Al/STATE.OUT b/tests/data/parsers/elk/Al/STATE.OUT
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diff --git a/tests/data/parsers/elk/Al/SYMCRYS.OUT b/tests/data/parsers/elk/Al/SYMCRYS.OUT
new file mode 100644
index 0000000000..b0540e6d16
--- /dev/null
+++ b/tests/data/parsers/elk/Al/SYMCRYS.OUT
@@ -0,0 +1,580 @@
+
+(translation vectors and rotation matrices are in lattice coordinates)
+
+  48 : nsymcrys
+
+Crystal symmetry :    1
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :    2
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+  -1   0   0
+   0  -1   0
+   0   0  -1
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :    3
+ 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 :    4
+ 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 :    5
+ 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 :    6
+ 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 :    7
+ 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 :    8
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+  -1   0   0
+   0  -1   0
+   1   1   1
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :    9
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+  -1   0   0
+   0   0  -1
+   0  -1   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   10
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+  -1   0   0
+   0   0  -1
+   1   1   1
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   11
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+  -1   0   0
+   1   1   1
+   0  -1   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   12
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+  -1   0   0
+   1   1   1
+   0   0  -1
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   13
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0  -1   0
+  -1   0   0
+   0   0  -1
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   14
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0  -1   0
+  -1   0   0
+   1   1   1
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   15
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0  -1   0
+   0   0  -1
+  -1   0   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   16
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0  -1   0
+   0   0  -1
+   1   1   1
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   17
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0  -1   0
+   1   1   1
+  -1   0   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   18
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0  -1   0
+   1   1   1
+   0   0  -1
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   19
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0   0  -1
+  -1   0   0
+   0  -1   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   20
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0   0  -1
+  -1   0   0
+   1   1   1
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   21
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0   0  -1
+   0  -1   0
+  -1   0   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   22
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0   0  -1
+   0  -1   0
+   1   1   1
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   23
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0   0  -1
+   1   1   1
+  -1   0   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   24
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0   0  -1
+   1   1   1
+   0  -1   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   25
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0   0   1
+  -1  -1  -1
+   0   1   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   26
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0   0   1
+  -1  -1  -1
+   1   0   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   27
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0   0   1
+   0   1   0
+  -1  -1  -1
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   28
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0   0   1
+   0   1   0
+   1   0   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   29
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0   0   1
+   1   0   0
+  -1  -1  -1
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   30
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0   0   1
+   1   0   0
+   0   1   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   31
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0   1   0
+  -1  -1  -1
+   0   0   1
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   32
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0   1   0
+  -1  -1  -1
+   1   0   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   33
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0   1   0
+   0   0   1
+  -1  -1  -1
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   34
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0   1   0
+   0   0   1
+   1   0   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   35
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0   1   0
+   1   0   0
+  -1  -1  -1
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   36
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0   1   0
+   1   0   0
+   0   0   1
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   37
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   1   0   0
+  -1  -1  -1
+   0   0   1
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   38
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   1   0   0
+  -1  -1  -1
+   0   1   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   39
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   1   0   0
+   0   0   1
+  -1  -1  -1
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   40
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   1   0   0
+   0   0   1
+   0   1   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   41
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   1   0   0
+   0   1   0
+  -1  -1  -1
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   42
+ 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
+
+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. Really at:  -5.4235  0.0000  0.0000
diff --git a/tests/data/parsers/siesta/Fe/Fe.DM b/tests/data/parsers/siesta/Fe/Fe.DM
new file mode 100644
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diff --git a/tests/data/parsers/siesta/Fe/Fe.EIG b/tests/data/parsers/siesta/Fe/Fe.EIG
new file mode 100644
index 0000000000..fa1913faa1
--- /dev/null
+++ b/tests/data/parsers/siesta/Fe/Fe.EIG
@@ -0,0 +1,3299 @@
+       -5.8930
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diff --git a/tests/data/parsers/siesta/Fe/Fe.FA b/tests/data/parsers/siesta/Fe/Fe.FA
new file mode 100644
index 0000000000..8b08e5f75d
--- /dev/null
+++ b/tests/data/parsers/siesta/Fe/Fe.FA
@@ -0,0 +1,2 @@
+     1
+     1   -0.000000    0.000000   -0.000000
diff --git a/tests/data/parsers/siesta/Fe/Fe.KP b/tests/data/parsers/siesta/Fe/Fe.KP
new file mode 100644
index 0000000000..6bc503c3be
--- /dev/null
+++ b/tests/data/parsers/siesta/Fe/Fe.KP
@@ -0,0 +1,1100 @@
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+   901    0.802044   -0.089116   -0.178232       0.000910
+   902    0.802044    0.000000   -0.089116       0.000910
+   903    0.802044    0.089116    0.000000       0.000910
+   904    0.802044    0.178232    0.089116       0.000910
+   905    0.891160   -0.980276   -0.980276       0.000910
+   906    0.891160   -0.891160   -0.891160       0.000910
+   907    0.891160   -0.802044   -0.802044       0.000910
+   908    0.891160   -0.712928   -0.712928       0.000910
+   909    0.891160   -0.623812   -0.623812       0.000910
+   910    0.891160   -0.534696   -0.534696       0.000910
+   911    0.891160   -0.445580   -0.445580       0.000910
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+   914    0.891160   -0.178232   -0.178232       0.000910
+   915    0.891160   -0.089116   -0.089116       0.000910
+   916    0.891160    0.000000    0.000000       0.000910
+   917    0.891160    0.089116    0.089116       0.000910
+   918    0.980276   -1.069392   -0.980276       0.000910
+   919    0.980276   -0.980276   -0.891160       0.000910
+   920    0.980276   -0.891160   -0.802044       0.000910
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+   941    0.000000    0.891160   -0.178232       0.000910
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+   945    0.089116    0.000000   -0.980276       0.000910
+   946    0.089116    0.089116   -0.891160       0.000910
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+   954    0.089116    0.802044   -0.178232       0.000910
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+   958    0.178232   -0.089116   -0.980276       0.000910
+   959    0.178232    0.000000   -0.891160       0.000910
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+   973    0.267348    0.000000   -0.802044       0.000910
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+   975    0.267348    0.178232   -0.623812       0.000910
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+   980    0.267348    0.623812   -0.178232       0.000910
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+   982    0.267348    0.802044    0.000000       0.000910
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+   987    0.356464    0.000000   -0.712928       0.000910
+   988    0.356464    0.089116   -0.623812       0.000910
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+   991    0.356464    0.356464   -0.356464       0.000910
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+   993    0.356464    0.534696   -0.178232       0.000910
+   994    0.356464    0.623812   -0.089116       0.000910
+   995    0.356464    0.712928    0.000000       0.000910
+   996    0.445580   -0.445580   -1.069392       0.000910
+   997    0.445580   -0.356464   -0.980276       0.000910
+   998    0.445580   -0.267348   -0.891160       0.000910
+   999    0.445580   -0.178232   -0.802044       0.000910
+  1000    0.445580   -0.089116   -0.712928       0.000910
+  1001    0.445580    0.000000   -0.623812       0.000910
+  1002    0.445580    0.089116   -0.534696       0.000910
+  1003    0.445580    0.178232   -0.445580       0.000910
+  1004    0.445580    0.267348   -0.356464       0.000910
+  1005    0.445580    0.356464   -0.267348       0.000910
+  1006    0.445580    0.445580   -0.178232       0.000910
+  1007    0.445580    0.534696   -0.089116       0.000910
+  1008    0.445580    0.623812    0.000000       0.000910
+  1009    0.534696   -0.534696   -1.069392       0.000910
+  1010    0.534696   -0.445580   -0.980276       0.000910
+  1011    0.534696   -0.356464   -0.891160       0.000910
+  1012    0.534696   -0.267348   -0.802044       0.000910
+  1013    0.534696   -0.178232   -0.712928       0.000910
+  1014    0.534696   -0.089116   -0.623812       0.000910
+  1015    0.534696    0.000000   -0.534696       0.000910
+  1016    0.534696    0.089116   -0.445580       0.000910
+  1017    0.534696    0.178232   -0.356464       0.000910
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+  1019    0.534696    0.356464   -0.178232       0.000910
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+  1021    0.534696    0.534696    0.000000       0.000910
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+  1029    0.623812    0.000000   -0.445580       0.000910
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+  1031    0.623812    0.178232   -0.267348       0.000910
+  1032    0.623812    0.267348   -0.178232       0.000910
+  1033    0.623812    0.356464   -0.089116       0.000910
+  1034    0.623812    0.445580    0.000000       0.000910
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+  1042    0.712928   -0.089116   -0.445580       0.000910
+  1043    0.712928    0.000000   -0.356464       0.000910
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+  1045    0.712928    0.178232   -0.178232       0.000910
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+  1047    0.712928    0.356464    0.000000       0.000910
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+  1054    0.802044   -0.267348   -0.534696       0.000910
+  1055    0.802044   -0.178232   -0.445580       0.000910
+  1056    0.802044   -0.089116   -0.356464       0.000910
+  1057    0.802044    0.000000   -0.267348       0.000910
+  1058    0.802044    0.089116   -0.178232       0.000910
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+  1060    0.802044    0.267348    0.000000       0.000910
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+  1063    0.891160   -0.712928   -0.891160       0.000910
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+  1066    0.891160   -0.445580   -0.623812       0.000910
+  1067    0.891160   -0.356464   -0.534696       0.000910
+  1068    0.891160   -0.267348   -0.445580       0.000910
+  1069    0.891160   -0.178232   -0.356464       0.000910
+  1070    0.891160   -0.089116   -0.267348       0.000910
+  1071    0.891160    0.000000   -0.178232       0.000910
+  1072    0.891160    0.089116   -0.089116       0.000910
+  1073    0.891160    0.178232    0.000000       0.000910
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+  1075    0.980276   -0.891160   -0.980276       0.000910
+  1076    0.980276   -0.802044   -0.891160       0.000910
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+  1080    0.980276   -0.445580   -0.534696       0.000910
+  1081    0.980276   -0.356464   -0.445580       0.000910
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+  1083    0.980276   -0.178232   -0.267348       0.000910
+  1084    0.980276   -0.089116   -0.178232       0.000910
+  1085    0.980276    0.000000   -0.089116       0.000910
+  1086    0.980276    0.089116    0.000000       0.000910
+  1087    1.069392   -1.069392   -1.069392       0.000910
+  1088    1.069392   -0.980276   -0.980276       0.000910
+  1089    1.069392   -0.891160   -0.891160       0.000910
+  1090    1.069392   -0.802044   -0.802044       0.000910
+  1091    1.069392   -0.712928   -0.712928       0.000910
+  1092    1.069392   -0.623812   -0.623812       0.000910
+  1093    1.069392   -0.534696   -0.534696       0.000910
+  1094    1.069392   -0.445580   -0.445580       0.000910
+  1095    1.069392   -0.356464   -0.356464       0.000910
+  1096    1.069392   -0.267348   -0.267348       0.000910
+  1097    1.069392   -0.178232   -0.178232       0.000910
+  1098    1.069392   -0.089116   -0.089116       0.000910
+  1099    1.069392    0.000000    0.000000       0.000910
diff --git a/tests/data/parsers/siesta/Fe/Fe.ORB_INDX b/tests/data/parsers/siesta/Fe/Fe.ORB_INDX
new file mode 100644
index 0000000000..77c6e02608
--- /dev/null
+++ b/tests/data/parsers/siesta/Fe/Fe.ORB_INDX
@@ -0,0 +1,5167 @@
+     15    5145 = orbitals in unit cell and supercell. 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
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+   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
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+   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
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+   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
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+   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
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+   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
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+   306    21  1     Fe   6  3  2  1  1  F          dxz   4.792 -1  2  0     6
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+   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
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+   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
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+   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
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+   322    22  1     Fe   7  3  2  2  1  F       dx2-y2   4.792  0  3  0     7
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+   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
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+   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
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+   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
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+   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
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+   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
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+   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
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+   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
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+   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
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+   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
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+   367    25  1     Fe   7  3  2  2  1  F       dx2-y2   4.792  3  3  0     7
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+   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
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+   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
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+   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
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+   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
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+   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
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+   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
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+   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
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+   434    29  1     Fe  14  4  1  0  1  T          Ppz   6.001  0 -3  0    14
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+   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
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+   442    30  1     Fe   7  3  2  2  1  F       dx2-y2   4.792  1 -3  0     7
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+   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
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+   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
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+   477    32  1     Fe  12  3  2  2  2  F       dx2-y2   2.235  3 -3  0    12
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+   479    32  1     Fe  14  4  1  0  1  T          Ppz   6.001  3 -3  0    14
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+   482    33  1     Fe   2  4  0  0  2  F            s   5.853 -3 -3  0     2
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+   484    33  1     Fe   4  3  2 -1  1  F          dyz   4.792 -3 -3  0     4
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+   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
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+   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
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+   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
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+   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
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+   719    48  1     Fe  14  4  1  0  1  T          Ppz   6.001 -2 -1  0    14
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+   724    49  1     Fe   4  3  2 -1  1  F          dyz   4.792 -1 -1  0     4
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+   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
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+   734    49  1     Fe  14  4  1  0  1  T          Ppz   6.001 -1 -1  0    14
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+   774    52  1     Fe   9  3  2 -1  2  F          dyz   2.235  2  0  1     9
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+   799    54  1     Fe   4  3  2 -1  1  F          dyz   4.792 -3  0  1     4
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+   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
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+   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
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+   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
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+   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
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+   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
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+   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
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+   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
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+   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
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+   854    57  1     Fe  14  4  1  0  1  T          Ppz   6.001  0  1  1    14
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+   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
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+  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
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+  1067    72  1     Fe   2  4  0  0  2  F            s   5.853  1  3  1     2
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+  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
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+  1074    72  1     Fe   9  3  2 -1  2  F          dyz   2.235  1  3  1     9
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+  1077    72  1     Fe  12  3  2  2  2  F       dx2-y2   2.235  1  3  1    12
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+  1079    72  1     Fe  14  4  1  0  1  T          Ppz   6.001  1  3  1    14
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+  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
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+  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
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+  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
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+  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
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+  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
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+  1140    76  1     Fe  15  4  1  1  1  T          Ppx   6.001 -2  3  1    15
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+  1320    88  1     Fe  15  4  1  1  1  T          Ppx   6.001  3 -2  1    15
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+  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
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+  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
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+  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
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+  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
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+  3012   201  1     Fe  12  3  2  2  2  F       dx2-y2   2.235 -3  0 -3    12
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+  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
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+  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
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+  3022   202  1     Fe   7  3  2  2  1  F       dx2-y2   4.792 -2  0 -3     7
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+  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
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+  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
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+  3042   203  1     Fe  12  3  2  2  2  F       dx2-y2   2.235 -1  0 -3    12
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+  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
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+  3048   204  1     Fe   3  3  2 -2  1  F          dxy   4.792  0  1 -3     3
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+  3050   204  1     Fe   5  3  2  0  1  F          dz2   4.792  0  1 -3     5
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+  3057   204  1     Fe  12  3  2  2  2  F       dx2-y2   2.235  0  1 -3    12
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+  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
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+  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
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+  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
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+  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
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+  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
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+  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
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+  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
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+  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
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+  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
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+  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
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+  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
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+  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
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+  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
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+  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
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+  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
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+  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
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+  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
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+  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
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+  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
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+  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
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+  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
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+  4985   333  1     Fe   5  3  2  0  1  F          dz2   4.792  3 -2 -1     5
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+  4992   333  1     Fe  12  3  2  2  2  F       dx2-y2   2.235  3 -2 -1    12
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+  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
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+  4997   334  1     Fe   2  4  0  0  2  F            s   5.853 -3 -2 -1     2
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+  4999   334  1     Fe   4  3  2 -1  1  F          dyz   4.792 -3 -2 -1     4
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+  5002   334  1     Fe   7  3  2  2  1  F       dx2-y2   4.792 -3 -2 -1     7
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+  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
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+  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
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+  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
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+  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     24.4931     31.7564     33.0936     34.4798     41.2299     46.6963     51.5305     51.5366
+  0.289627    -13.3273     -8.1938     -8.1923     -7.8907     -7.5786     -6.8381     22.5813     22.5880     29.5490     32.5644
+               32.5850     41.1227     45.4759     50.8609     50.8670    -13.1320     -6.0499     -6.0427     -5.6665     -4.7406
+               -3.8270     23.2633     23.2678     30.5761     33.3911     34.6683     41.9695     46.5190     51.7056     51.7119
+  0.318590    -13.0794     -8.1800     -8.1785     -7.8256     -7.6838     -6.7951     21.3996     21.4057     28.3791     32.7845
+               32.9239     42.1451     45.4470     51.0272     51.0337    -12.8731     -6.0420     -6.0349     -5.5935     -4.8729
+               -3.7845     22.0744     22.0784     29.4097     33.7265     34.7731     42.9136     46.6386     51.8915     51.8979
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+               35.4365     35.5849     50.6676     64.6926    112.5420     -8.5201     -6.9785     -6.4598     -4.8947     -3.1716
+               -0.9714      2.8483     12.5870     20.0534     33.4871     36.5280     36.8316     51.5584     65.6197    113.0186
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+               35.0315     37.0507     50.6560     65.2284    122.7983     -8.6479     -6.7885     -6.6118     -4.8088     -3.1569
+               -1.3400      2.8335     13.2747     20.9391     32.1901     36.2802     38.1468     51.5499     66.1604    123.1029
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+               -1.6996      2.8232     13.9905     21.7963     30.9430     35.6212     39.7317     51.5501     66.6784    128.1499
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+               -2.0494      2.8152     14.7332     22.5318     29.7419     34.9065     41.2549     51.5534     67.1644    126.6952
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+               33.0072     41.5701     50.6284     66.6638    119.4884     -9.0106     -6.9804     -6.1614     -4.5206     -3.1193
+               -2.3884      2.8081     15.5001     23.0555     28.5851     34.1999     42.6841     51.5628     67.6091    120.2786
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+               -2.7145      2.8013     16.2857     23.3116     27.4744     33.5745     43.9835     51.5860     68.0036    112.0324
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+               -3.0242      2.7946     17.0789     23.3101     26.4180     33.0875     45.1154     51.6281     68.3393    104.4177
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+               -3.0947      2.7886     17.8576     23.1328     25.4359     32.7542     46.0430     51.6857     68.6089     98.5184
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+               -3.0900      2.7838     18.5750     22.8984     24.5736     32.5522     46.7328     51.7460     68.8062     94.5084
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+               -3.0872      2.7807     19.1311     22.7131     23.9309     32.4476     47.1583     51.7917     68.9264     92.2242
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+               -3.0862      2.7796     19.3538     22.6440     23.6793     32.4156     47.3021     51.8088     68.9669     91.4861
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+               -3.0979      2.8597     19.3737     22.6910     23.6958     32.4474     47.3115     51.7541     68.8167     90.3343
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+               -3.1324      3.0949     19.4337     22.8322     23.7455     32.5423     47.3386     51.5922     68.3760     87.1103
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+               -3.1892      3.4716     19.5351     23.0676     23.8284     32.6989     47.3811     51.3287     67.6724     82.4008
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+               -3.2669      3.9725     19.6797     23.3974     23.9447     32.9142     47.4349     50.9731     66.7476     76.9098
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+               -3.3639      4.5811     19.8698     23.8217     24.0944     33.1837     47.4949     50.5377     65.6515     71.2504
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+               -3.4781      5.2837     20.1077     24.2776     24.3404     33.5007     47.5550     50.0361     64.4364     65.8508
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+               -3.6071      6.0704     20.3959     24.4943     24.9530     33.8553     47.6089     49.4785     60.9613     63.1523
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+               -4.0356     21.6789     27.6364     29.2637     34.7338     36.6464     37.2448     47.8349     49.2583     51.9554
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+               -4.0507     25.2978     29.1126     30.1769     34.1994     37.1403     37.8309     48.5881     49.7449     51.3886
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+               -4.0567     27.0033     29.7836     30.5909     33.9831     37.2593     38.1896     49.0737     49.9906     51.2216
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+               -4.0616     28.5257     30.3865     30.9631     33.8031     37.4806     38.4245     49.5774     50.2378     51.1165
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+               -4.0655     29.7880     30.9049     31.2836     33.6594     37.7813     38.5676     50.0538     50.4790     51.0594
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+               -4.0685     30.7465     31.3242     31.5435     33.5518     38.1165     38.6482     50.4633     50.6987     51.0355
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+               37.3732     37.6411     50.1247     50.2132     50.3688    -14.3419     -6.0549     -6.0344     -5.9996     -4.0904
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+               -4.0719     31.7689     31.8212     31.8528     33.4407     38.6370     38.7084     50.9707     50.9918     51.0331
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+               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
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+               37.6199     37.6199     50.3390     50.3421     50.3622    -14.3809     -6.0429     -6.0326     -6.0213     -4.0745
+               -4.0745     31.7942     31.8171     31.8273     33.4410     38.6720     38.6721     50.9864     50.9930     51.0142
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+               37.5066     37.5068     50.2000     50.2033     50.2945    -14.3410     -6.0517     -6.0419     -5.9951     -4.0807
+               -4.0806     31.5204     31.6056     31.6156     33.4827     38.5556     38.5558     50.8525     50.8594     50.9621
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+               37.3443     37.3448     49.9776     49.9810     50.1988    -14.2747     -6.0672     -6.0576     -5.9511     -4.0904
+               -4.0902     31.0691     31.2264     31.2363     33.5636     38.3876     38.3879     50.6393     50.6462     50.8906
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+               37.1688     37.1699     49.6872     49.6907     50.0972    -14.1821     -6.0893     -6.0800     -5.8896     -4.1029
+               -4.1025     30.4561     30.6470     30.6568     33.6916     38.2038     38.2042     50.3629     50.3699     50.8189
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+               37.0192     37.0212     49.3504     49.3541     50.0143    -14.0636     -6.1185     -6.1094     -5.8108     -4.1171
+               -4.1164     29.7051     29.8397     29.8492     33.8735     38.0436     38.0439     50.0455     50.0525     50.7686
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+               36.9272     36.9301     48.9914     48.9952     49.9742    -13.9195     -6.1551     -6.1462     -5.7150     -4.1319
+               -4.1309     28.7976     28.8065     28.8432     34.1174     37.9396     37.9397     49.7111     49.7181     50.7611
+  3.003446    -13.9274     -8.3500     -8.3483     -7.8235     -7.1013     -7.1009     26.7721     26.7827     27.1944     32.1109
+               36.9094     36.9134     48.6316     48.6356     49.9980    -13.7502     -6.1992     -6.1907     -5.6026     -4.1459
+               -4.1446     27.5438     27.5521     27.8968     34.4352     37.9097     37.9099     49.3804     49.3874     50.8153
+  3.032955    -13.7373     -8.3931     -8.3916     -7.7040     -7.1083     -7.1078     25.3719     25.3812     26.2162     32.5110
+               36.9692     36.9743     48.2856     48.2897     50.1032    -13.5564     -6.2510     -6.2429     -5.4739     -4.1582
+               -4.1565     26.1276     26.1352     26.8912     34.8435     37.9579     37.9586     49.0667     49.0737     50.9476
+  3.062464    -13.5247     -8.4426     -8.4411     -7.5690     -7.1123     -7.1118     23.8712     23.8794     25.1964     33.0244
+               37.1020     37.1079     47.9596     47.9637     50.3040    -13.3387     -6.3102     -6.3025     -5.3294     -4.1675
+               -4.1654     24.6116     24.6186     25.8476     35.3651     38.0803     38.0814     48.7748     48.7817     51.1714
+  3.091972    -13.2908     -8.4977     -8.4963     -7.4185     -7.1130     -7.1123     22.3309     22.3381     24.1517     33.6839
+               37.3002     37.3069     47.6532     47.6573     50.6124    -13.0978     -6.3765     -6.3692     -5.1694     -4.1733
+               -4.1708     23.0583     23.0646     24.7834     36.0314     38.2693     38.2709     48.5028     48.5096     51.4990
+  3.121481    -13.0370     -8.5577     -8.5564     -7.2526     -7.1100     -7.1092     20.8024     20.8088     23.0948     34.5324
+               37.5567     37.5642     47.3625     47.3666     51.0405    -12.8348     -6.4491     -6.4422     -4.9944     -4.1749
+               -4.1720     21.5202     21.5258     23.7113     36.8837     38.5179     38.5198     48.2459     48.2526     51.9432
+  3.150990    -12.7652     -8.6214     -8.6202     -7.1034     -7.1025     -7.0709     19.3238     19.3294     22.0344     35.6261
+               37.8657     37.8738     47.0837     47.0877     51.6030    -12.5508     -6.5270     -6.5204     -4.8049     -4.1721
+               -4.1688     20.0360     20.0410     22.6396     37.9761     38.8200     38.8224     47.9990     48.0056     52.5199
+  3.180499    -12.4776     -8.6876     -8.6865     -7.0935     -7.0926     -6.8731     17.9196     17.9246     20.9750     37.0354
+               38.2230     38.2317     46.8149     46.8188     52.3222    -12.2472     -6.6089     -6.6027     -4.6013     -4.1649
+               -4.1613     18.6303     18.6348     21.5727     39.1714     39.1741     39.3758     47.7598     47.7662     53.2537
+  3.210007    -12.1769     -8.7551     -8.7541     -7.0807     -7.0798     -6.6588     16.6030     16.6075     19.9176     38.6256
+               38.6347     38.8416     46.5576     46.5614     53.2373    -11.9257     -6.6936     -6.6877     -4.3841     -4.1535
+               -4.1497     17.3161     17.3201     20.5112     39.5690     39.5721     41.1587     47.5292     47.5354     54.1882
+  3.239516    -11.8662     -8.8224     -8.8215     -7.0655     -7.0645     -6.4270     15.3787     15.3827     18.8610     39.0713
+               39.0809     41.1211     46.3169     46.3205     54.4265    -11.5887     -6.7795     -6.7740     -4.1540     -4.1378
+               -4.1344     16.0978     16.1013     19.4532     40.0109     40.0143     43.3900     47.3121     47.3181     55.4112
+  3.269025    -11.5494     -8.8884     -8.8875     -7.0484     -7.0473     -6.1767     14.2455     14.2492     17.8027     39.5588
+               39.5687     43.8942     46.1007     46.1042     56.0601    -11.2389     -6.8654     -6.8601     -4.1201     -4.1157
+               -3.9097     14.9737     14.9768     18.3954     40.4956     40.4993     46.0653     47.1162     47.1220     57.1158
+  3.298534    -11.2311     -8.9518     -8.9509     -7.0299     -7.0288     -5.9066     13.1990     13.2023     16.7406     40.0866
+               40.0967     45.9187     45.9221     47.0043     58.5134    -10.8798     -6.9498     -6.9447     -4.0989     -4.0944
+               -3.6533     13.9388     13.9414     17.3349     41.0219     41.0259     46.9510     46.9567     48.9865     59.7163
+  3.328042    -10.9163     -9.0115     -9.0107     -7.0105     -7.0094     -5.6153     12.2326     12.2356     15.6750     40.6531
+               40.6635     45.7808     45.7842     50.0047     62.4519    -10.5157     -7.0314     -7.0265     -4.0756     -4.0710
+               -3.3841     12.9860     12.9883     16.2712     41.5886     41.5928     46.8266     46.8322     51.7061     63.8752
+  3.357551    -10.6106     -9.0667     -9.0659     -6.9907     -6.9896     -5.3009     11.3391     11.3419     14.6095     41.2563
+               41.2669     45.6968     45.7002     52.4549     68.4703    -10.1512     -7.1093     -7.1045     -4.0507     -4.0460
+               -3.1021     12.1078     12.1097     15.2072     42.1938     42.1982     46.7526     46.7582     53.8983     70.0678
+  3.387060    -10.3192     -9.1164     -9.1157     -6.9710     -6.9698     -4.9616     10.5113     10.5138     13.5525     41.8928
+               41.9035     45.6752     45.6787     54.3534     76.5514     -9.7918     -7.1822     -7.1776     -4.0247     -4.0201
+               -2.8064     11.2966     11.2980     14.1507     42.8349     42.8395     46.7373     46.7429     55.6337     78.2003
+  3.416568    -10.0475     -9.1601     -9.1594     -6.9517     -6.9505     -4.5952      9.7423      9.7446     12.5161     42.5573
+               42.5679     45.7237     45.7274     55.8964     86.1788     -9.4427     -7.2495     -7.2450     -3.9983     -3.9937
+               -2.4958     10.5450     10.5461     13.1139     43.5076     43.5122     46.7878     46.7935     57.0835     87.7784
+  3.446077     -9.7998     -9.1971     -9.1964     -6.9331     -6.9320     -4.1993      9.0258      9.0279     11.5147     43.2411
+               43.2513     45.8502     45.8545     57.2100     96.5396     -9.1091     -7.3105     -7.3059     -3.9718     -3.9673
+               -2.1680      9.8466      9.8473     12.1115     44.2047     44.2091     46.9105     46.9166     58.3417     98.0234
+  3.475586     -9.5800     -9.2271     -9.2264     -6.9157     -6.9146     -3.7716      8.3563      8.3582     10.5631     43.9287
+               43.9382     46.0658     46.0710     58.3356    106.6541     -8.7959     -7.3645     -7.3600     -3.9457     -3.9414
+               -1.8200      9.1956      9.1959     11.1589     44.9136     44.9176     47.1141     47.1207     59.4317    107.9825
+  3.505095     -9.3906     -9.2497     -9.2490     -6.8996     -6.8986     -3.3099      7.7288      7.7305      9.6740     44.5949
+               44.6028     46.3881     46.3949     59.2645    115.6588     -8.5078     -7.4112     -7.4067     -3.9205     -3.9163
+               -1.4479      8.5868      8.5869     10.2698     45.6123     45.6155     47.4131     47.4207     60.3359    116.8150
+  3.534603     -9.2649     -9.2642     -9.2334     -6.8850     -6.8840     -2.8124      7.1392      7.1407      8.8568     45.2048
+               45.2106     46.8406     46.8498     59.9608    123.1212     -8.2489     -7.4503     -7.4458     -3.8964     -3.8924
+               -1.0476      8.0158      8.0162      9.4540     46.2656     46.2676     47.8315     47.8405     61.0138    124.1082
+  3.564112     -9.2726     -9.2718     -9.1093     -6.8720     -6.8711     -2.2779      6.5841      6.5855      8.1168     45.7341
+               45.7377     47.4338     47.4453     60.3788    129.1401     -8.0231     -7.4818     -7.4773     -3.8738     -3.8701
+               -0.6146      7.4792      7.4801      8.7174     46.8372     46.8380     48.3917     48.4021     61.4171    129.9746
+  3.593621     -9.2730     -9.2722     -9.0179     -6.8608     -6.8600     -1.7056      6.0607      6.0619      7.4557     46.1890
+               46.1911     48.1440     48.1572     60.4793    134.1753     -7.8330     -7.5057     -7.5010     -3.8529     -3.8495
+               -0.1452      6.9742      6.9755      8.0620     47.3206     47.3208     49.0827     49.0939     61.5045    134.8802
+  3.623130     -9.2663     -9.2655     -8.9581     -6.8514     -6.8507     -1.0955      5.5667      5.5678      6.8723     46.5910
+               46.5922     48.9297     48.9439     60.2437    138.7652     -7.6806     -7.5220     -7.5173     -3.8340     -3.8310
+                0.3641      6.4985      6.5002      7.4867     47.7380     47.7380     49.8622     49.8739     61.2566    139.3644
+  3.652638     -9.2529     -9.2521     -8.9280     -6.8438     -6.8432     -0.4484      5.1005      5.1013      6.3639     46.9527
+               46.9535     49.7555     49.7704     59.6829    143.3016     -7.5663     -7.5311     -7.5263     -3.8173     -3.8147
+                0.9154      6.0502      6.0523      6.9884     48.1077     48.1078     50.6889     50.7009     60.6838    143.8163
+  3.682147     -9.2335     -9.2327     -8.9249     -6.8379     -6.8374      0.2341      4.6605      4.6613      5.9270     47.2746
+               47.2751     50.5962     50.6115     58.8358    147.9140     -7.5336     -7.5285     -7.4886     -3.8030     -3.8009
+                1.5097      5.6281      5.6306      6.5632     48.4341     48.4342     51.5334     51.5456     59.8251    148.3623
+  3.711656     -9.2087     -9.2078     -8.9454     -6.8336     -6.8332      0.9490      4.2461      4.2467      5.5591     47.5487
+               47.5491     51.4325     51.4482     57.7597    152.4413     -7.5295     -7.5243     -7.4455     -3.7915     -3.7899
+                2.1458      5.2311      5.2341      6.2073     48.7112     48.7112     52.3746     52.3869     58.7382    152.8383
+  3.741165     -9.1793     -9.1784     -8.9858     -6.8308     -6.8305      1.6897      3.8566      3.8570      5.2608     47.7631
+               47.7633     52.2485     52.2645     56.5179    156.4579     -7.5196     -7.5142     -7.4330     -3.7828     -3.7817
+                2.8194      4.8588      4.8623      5.9196     48.9274     48.9275     53.1954     53.2079     57.4868    156.8175
+  3.770673     -9.1464     -9.1454     -9.0421     -6.8293     -6.8291      2.4400      3.4917      3.4920      5.0425     47.9031
+               47.9032     53.0302     53.0465     55.1701    159.3496     -7.5047     -7.4991     -7.4463     -3.7774     -3.7768
+                3.5170      4.5108      4.5148      5.7071     49.0686     49.0687     53.9813     53.9940     56.1308    159.6859
+  3.800182     -9.1111     -9.1100     -9.1100     -6.8288     -6.8288      3.1514      3.1514      3.1515      4.9469     47.9533
+               47.9534     53.7652     53.7652     53.7838    160.4475     -7.4860     -7.4796     -7.4796     -3.7754     -3.7754
+                4.1866      4.1916      4.1916      5.6110     49.1192     49.1192     54.7197     54.7197     54.7343    160.7757
+           5
+    0.000000   'Gamma'   
+    1.158508   'H'       
+    1.977696   'N'       
+    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    
+    0.144307062495        0.138811862216    
+    0.156332651036        0.139074616727    
+    0.168358239578        0.139358719048    
+    0.180383828119        0.139664243484    
+    0.192409416660        0.139991269372    
+    0.204435005201        0.140339880968    
+    0.216460593743        0.140710167333    
+    0.228486182284        0.141102222206    
+    0.240511770825        0.141516143869    
+    0.252537359366        0.141952035002    
+    0.264562947908        0.142410002524    
+    0.276588536449        0.142890157426    
+    0.288614124990        0.143392614592    
+    0.300639713531        0.143917492608    
+    0.312665302073        0.144464913552    
+    0.324690890614        0.145035002786    
+    0.336716479155        0.145627888718    
+    0.348742067696        0.146243702557    
+    0.360767656238        0.146882578058    
+    0.372793244779        0.147544651239    
+    0.384818833320        0.148230060095    
+    0.396844421861        0.148938944290    
+    0.408870010403        0.149671444825    
+    0.420895598944        0.150427703704    
+    0.432921187485        0.151207863563    
+    0.444946776026        0.152012067298    
+    0.456972364568        0.152840457655    
+    0.468997953109        0.153693176815    
+    0.481023541650        0.154570365949    
+    0.493049130192        0.155472164753    
+    0.505074718733        0.156398710963    
+    0.517100307274        0.157350139843    
+    0.529125895815        0.158326583652    
+    0.541151484357        0.159328171086    
+    0.553177072898        0.160355026696    
+    0.565202661439        0.161407270278    
+    0.577228249980        0.162485016241    
+    0.589253838522        0.163588372944    
+    0.601279427063        0.164717442011    
+    0.613305015604        0.165872317615    
+    0.625330604145        0.167053085736    
+    0.637356192687        0.168259823393    
+    0.649381781228        0.169492597845    
+    0.661407369769        0.170751465767    
+    0.673432958310        0.172036472394    
+    0.685458546852        0.173347650646    
+    0.697484135393        0.174685020211    
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+  1  4  1  1  0.000000   #orbital l, n, z, is_polarized, population
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+# KBs:__________________________
+  0  1    4.2593215953062842   #kb l, n (sequence number), Reference energy
+ 500    0.410418052671E-02     2.04798608283     # npts, delta, cutoff
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+     1.95769411124       -0.161045760647E-04
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+     1.97000665282       -0.476543477363E-04
+     1.97411083335       -0.496446883077E-04
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+     1.98231919440       -0.443974981868E-04
+     1.98642337493       -0.383206444327E-04
+     1.99052755546       -0.312589850896E-04
+     1.99463173598       -0.237489685616E-04
+     1.99873591651       -0.164742462672E-04
+     2.00284009704       -0.100554357330E-04
+     2.00694427756       -0.501853685853E-05
+     2.01104845809       -0.285822859771E-05
+     2.01515263862       -0.151814671852E-05
+     2.01925681914       -0.187744042748E-05
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+     2.03977772178       -0.609793953392E-05
+     2.04388190230       -0.429424725625E-05
+     2.04798608283         0.00000000000    
+# Vna:__________________________
+ 500    0.120255885413E-01     6.00076868209     # npts, delta, cutoff
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+     6.00076868209         0.00000000000    
+# Chlocal:__________________________
+ 500    0.612281183908E-02     3.05528310770     # npts, delta, cutoff
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+# Core:__________________________
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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> 
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diff --git a/tests/data/parsers/siesta/Fe/Fe.psf b/tests/data/parsers/siesta/Fe/Fe.psf
new file mode 100644
index 0000000000..e0db5468fc
--- /dev/null
+++ b/tests/data/parsers/siesta/Fe/Fe.psf
@@ -0,0 +1,2831 @@
+ 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/  
+   4  3 1123  0.953366221795E-04  0.125000000000E-01   8.00000000000    
+ Radial grid follows
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+  0.695172622039      0.736954814086      0.780922859788      0.827159789560    
+  0.875748720234      0.926772487920      0.980313242023       1.03645199874    
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+   2.44897656062       2.56062191080       2.67528036016       2.79285251444    
+   2.91321994185       3.03624427602       3.16176638877       3.28960564862    
+   3.41955928136       3.55140185007       3.68488487226       3.81973659219    
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+   6.51382539936       6.50136624737       6.47939909854       6.44802715674    
+   6.40740974834       6.35776162555       6.29935163428       6.23250075117    
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+   5.78614371360       5.67791223650       5.56466167718       5.44699414557    
+   5.32552404766       5.20087238493       5.07366109709       4.94450753206    
+   4.81401912260       4.68278834317       4.55138801245       4.42036699620    
+   4.29024636510       4.16151602932       4.03463188362       3.91001347223    
+   3.78804217502       3.66905990579       3.55336830350       3.44122838959    
+   3.33286065685       3.22844555054       3.12812429838       3.03200004441    
+   2.94013924146       2.85257325834       2.76930016150       2.69028663474    
+   2.61547000692       2.54476036412       2.47804272995       2.41517930572    
+   2.35601176967       2.30036364148       2.24804272471       2.19884364398    
+   2.15255049616       2.10893963427       2.06778259847       2.02884920041    
+   1.99191075358       1.95674342417       1.92313165257       1.89087156640    
+   1.85977427108       1.82966886547       1.80040498955       1.77185465753    
+   1.74391311404       1.71649841241       1.68954887711       1.66301995827    
+   1.63687655050       1.61108633082       1.58561764130       1.56043974270    
+   1.53552270951       1.51083761010       1.48635662562       1.46205315711    
+   1.43790193193       1.41387910034       1.38996232408       1.36613085578    
+   1.34236560887       1.31864921743       1.29496608539       1.27130242830    
+   1.24764629211       1.22398759969       1.20031810931       1.17663148381    
+   1.15292330599       1.12919100362       1.10543372136       1.08165238639    
+   1.05784961674       1.03402969514       1.01019850856      0.986363485735    
+  0.962533526578      0.938718925102      0.914931286353      0.891183437932    
+  0.867489336594      0.843863970415      0.820323257007      0.796883938229    
+  0.773563471875      0.750379920799      0.727351839980      0.704498162020    
+  0.681838081636      0.659390939686      0.637176107377      0.615212871259    
+  0.593520319717      0.572117231682      0.551021968292      0.530252368304    
+  0.509825648031      0.489758306621      0.470066037282      0.450763645589    
+  0.431864975103      0.413382841165      0.395328973348      0.377713966982    
+  0.360547244066      0.343837023750      0.327590302437      0.311812843427    
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+  0.149881055810      0.140633999487      0.131811687108      0.123404636537    
+  0.115402891903      0.107796083302      0.100573484481      0.937240681896E-01
+  0.872365589925E-01  0.810994833714E-01  0.753012170274E-01  0.698300293336E-01
+  0.646741249453E-01  0.598216826149E-01  0.552608912934E-01  0.509799836280E-01
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+  0.833300848878E-29  0.337638452766E-29  0.135258542736E-29  0.535646158158E-30
+  0.209666354588E-30  0.811060265411E-31  0.310017706042E-31  0.117074794049E-31
+  0.436734544594E-32  0.160909538790E-32  0.585447760001E-33  0.210313798225E-33
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+  0.103369616062E-35  0.342859581570E-36  0.112151681805E-36  0.361730573617E-37
+  0.115021073032E-37  0.360499150847E-38  0.111349065975E-38  0.338878699815E-39
+  0.101600575481E-39  0.300026816280E-40  0.872474518535E-41  0.249798546628E-41
+  0.704021906769E-42  0.195278800447E-42  0.532977819575E-43  0.143106587660E-43
+  0.377934717124E-44  0.981498641981E-45  0.250603021469E-45  0.628945995851E-46
+  0.155123093494E-46  0.375906649244E-47  0.894802545468E-48  0.209179948972E-48
+  0.480130496625E-49  0.108179369803E-49  0.239206944082E-50  0.518972444274E-51
+  0.110446438712E-51  0.230510370634E-52  0.471686760143E-53  0.946091600344E-54
+  0.185959969811E-54  0.358097816636E-55  0.675410158546E-56  0.124739554708E-56
+  0.225525788442E-57  0.399038468160E-58  0.690910845188E-59  0.117194027810E-59
+  0.194400351869E-60  0.315264302868E-61  0.499706840064E-62
diff --git a/tests/data/parsers/siesta/Fe/Fe.sh b/tests/data/parsers/siesta/Fe/Fe.sh
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 -5.346958699487e-1" weight="9.103322712790e-4"/>
+    <kpoint coords="-5.346958699487e-1 8.911597832478e-2 -4.455798916239e-1" weight="9.103322712790e-4"/>
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+      <cellParameter latticeType="real" parameterType="angle" units="units:degree">70.528779 70.528779 109.471221</cellParameter>
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+      <propertyList title="Energy Decomposition">
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+        <property dictRef="siesta:Emm">
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+        <property dictRef="siesta:EharrsK">
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+          <scalar dataType="fpx:real" units="siestaUnits:eV">-781.8825934</scalar>
+        </property>
+        <property dictRef="siesta:FreeE">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-782.0608337</scalar>
+        </property>
+        <property dictRef="siesta:Ef">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-5.2100801</scalar>
+        </property>
+      </propertyList>
+    </module>
+    <module serial="2" dictRef="SCF" role="step">
+      <propertyList title="SCF Cycle">
+        <property dictRef="siesta:Eharrs">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2935914</scalar>
+        </property>
+        <property dictRef="siesta:FreeE">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-782.1254302</scalar>
+        </property>
+        <property dictRef="siesta:Ef">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-6.2765515</scalar>
+        </property>
+      </propertyList>
+    </module>
+    <module serial="3" dictRef="SCF" role="step">
+      <propertyList title="SCF Cycle">
+        <property dictRef="siesta:Eharrs">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2461493</scalar>
+        </property>
+        <property dictRef="siesta:FreeE">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-782.1206995</scalar>
+        </property>
+        <property dictRef="siesta:Ef">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-6.0973502</scalar>
+        </property>
+      </propertyList>
+    </module>
+    <module serial="4" dictRef="SCF" role="step">
+      <propertyList title="SCF Cycle">
+        <property dictRef="siesta:Eharrs">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2283018</scalar>
+        </property>
+        <property dictRef="siesta:FreeE">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-782.1813512</scalar>
+        </property>
+        <property dictRef="siesta:Ef">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-5.7868821</scalar>
+        </property>
+      </propertyList>
+    </module>
+    <module serial="5" dictRef="SCF" role="step">
+      <propertyList title="SCF Cycle">
+        <property dictRef="siesta:Eharrs">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2258522</scalar>
+        </property>
+        <property dictRef="siesta:FreeE">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-782.1785109</scalar>
+        </property>
+        <property dictRef="siesta:Ef">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8430087</scalar>
+        </property>
+      </propertyList>
+    </module>
+    <module serial="6" dictRef="SCF" role="step">
+      <propertyList title="SCF Cycle">
+        <property dictRef="siesta:Eharrs">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2357224</scalar>
+        </property>
+        <property dictRef="siesta:FreeE">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2236589</scalar>
+        </property>
+        <property dictRef="siesta:Ef">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8035067</scalar>
+        </property>
+      </propertyList>
+    </module>
+    <module serial="7" dictRef="SCF" role="step">
+      <propertyList title="SCF Cycle">
+        <property dictRef="siesta:Eharrs">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2340049</scalar>
+        </property>
+        <property dictRef="siesta:FreeE">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2233183</scalar>
+        </property>
+        <property dictRef="siesta:Ef">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8887609</scalar>
+        </property>
+      </propertyList>
+    </module>
+    <module serial="8" dictRef="SCF" role="step">
+      <propertyList title="SCF Cycle">
+        <property dictRef="siesta:Eharrs">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2362405</scalar>
+        </property>
+        <property dictRef="siesta:FreeE">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2334141</scalar>
+        </property>
+        <property dictRef="siesta:Ef">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-5.9078262</scalar>
+        </property>
+      </propertyList>
+    </module>
+    <module serial="9" dictRef="SCF" role="step">
+      <propertyList title="SCF Cycle">
+        <property dictRef="siesta:Eharrs">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2370593</scalar>
+        </property>
+        <property dictRef="siesta:FreeE">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2354609</scalar>
+        </property>
+        <property dictRef="siesta:Ef">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-5.9089538</scalar>
+        </property>
+      </propertyList>
+    </module>
+    <module serial="10" dictRef="SCF" role="step">
+      <propertyList title="SCF Cycle">
+        <property dictRef="siesta:Eharrs">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2414185</scalar>
+        </property>
+        <property dictRef="siesta:FreeE">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2387442</scalar>
+        </property>
+        <property dictRef="siesta:Ef">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8739885</scalar>
+        </property>
+      </propertyList>
+    </module>
+    <module serial="11" dictRef="SCF" role="step">
+      <propertyList title="SCF Cycle">
+        <property dictRef="siesta:Eharrs">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2409981</scalar>
+        </property>
+        <property dictRef="siesta:FreeE">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2349417</scalar>
+        </property>
+        <property dictRef="siesta:Ef">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8783627</scalar>
+        </property>
+      </propertyList>
+    </module>
+    <module serial="12" dictRef="SCF" role="step">
+      <propertyList title="SCF Cycle">
+        <property dictRef="siesta:Eharrs">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2418466</scalar>
+        </property>
+        <property dictRef="siesta:FreeE">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2329660</scalar>
+        </property>
+        <property dictRef="siesta:Ef">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8726534</scalar>
+        </property>
+      </propertyList>
+    </module>
+    <module serial="13" dictRef="SCF" role="step">
+      <propertyList title="SCF Cycle">
+        <property dictRef="siesta:Eharrs">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2418965</scalar>
+        </property>
+        <property dictRef="siesta:FreeE">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2307542</scalar>
+        </property>
+        <property dictRef="siesta:Ef">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8783433</scalar>
+        </property>
+      </propertyList>
+    </module>
+    <module serial="14" dictRef="SCF" role="step">
+      <propertyList title="SCF Cycle">
+        <property dictRef="siesta:Eharrs">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2419290</scalar>
+        </property>
+        <property dictRef="siesta:FreeE">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2309255</scalar>
+        </property>
+        <property dictRef="siesta:Ef">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8845089</scalar>
+        </property>
+      </propertyList>
+    </module>
+    <module serial="15" dictRef="SCF" role="step">
+      <propertyList title="SCF Cycle">
+        <property dictRef="siesta:Eharrs">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2420136</scalar>
+        </property>
+        <property dictRef="siesta:FreeE">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2375685</scalar>
+        </property>
+        <property dictRef="siesta:Ef">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8936654</scalar>
+        </property>
+      </propertyList>
+    </module>
+    <module serial="16" dictRef="SCF" role="step">
+      <propertyList title="SCF Cycle">
+        <property dictRef="siesta:Eharrs">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2420680</scalar>
+        </property>
+        <property dictRef="siesta:FreeE">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2388586</scalar>
+        </property>
+        <property dictRef="siesta:Ef">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8932534</scalar>
+        </property>
+      </propertyList>
+    </module>
+    <module serial="17" dictRef="SCF" role="step">
+      <propertyList title="SCF Cycle">
+        <property dictRef="siesta:Eharrs">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2424227</scalar>
+        </property>
+        <property dictRef="siesta:FreeE">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2457366</scalar>
+        </property>
+        <property dictRef="siesta:Ef">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8862524</scalar>
+        </property>
+      </propertyList>
+    </module>
+    <module serial="18" dictRef="SCF" role="step">
+      <propertyList title="SCF Cycle">
+        <property dictRef="siesta:Eharrs">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2424421</scalar>
+        </property>
+        <property dictRef="siesta:FreeE">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2456232</scalar>
+        </property>
+        <property dictRef="siesta:Ef">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8872294</scalar>
+        </property>
+      </propertyList>
+    </module>
+    <module serial="19" dictRef="SCF" role="step">
+      <propertyList title="SCF Cycle">
+        <property dictRef="siesta:Eharrs">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2425309</scalar>
+        </property>
+        <property dictRef="siesta:FreeE">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2426500</scalar>
+        </property>
+        <property dictRef="siesta:Ef">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8957894</scalar>
+        </property>
+      </propertyList>
+    </module>
+    <module serial="20" dictRef="SCF" role="step">
+      <propertyList title="SCF Cycle">
+        <property dictRef="siesta:Eharrs">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2425210</scalar>
+        </property>
+        <property dictRef="siesta:FreeE">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2412273</scalar>
+        </property>
+        <property dictRef="siesta:Ef">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8954676</scalar>
+        </property>
+      </propertyList>
+    </module>
+    <module serial="21" dictRef="SCF" role="step">
+      <propertyList title="SCF Cycle">
+        <property dictRef="siesta:Eharrs">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2425217</scalar>
+        </property>
+        <property dictRef="siesta:FreeE">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2407019</scalar>
+        </property>
+        <property dictRef="siesta:Ef">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8940860</scalar>
+        </property>
+      </propertyList>
+    </module>
+    <module serial="22" dictRef="SCF" role="step">
+      <propertyList title="SCF Cycle">
+        <property dictRef="siesta:Eharrs">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2425616</scalar>
+        </property>
+        <property dictRef="siesta:FreeE">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2424075</scalar>
+        </property>
+        <property dictRef="siesta:Ef">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8898484</scalar>
+        </property>
+      </propertyList>
+    </module>
+    <module serial="23" dictRef="SCF" role="step">
+      <propertyList title="SCF Cycle">
+        <property dictRef="siesta:Eharrs">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2425781</scalar>
+        </property>
+        <property dictRef="siesta:FreeE">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2433543</scalar>
+        </property>
+        <property dictRef="siesta:Ef">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8893192</scalar>
+        </property>
+      </propertyList>
+    </module>
+    <module serial="24" dictRef="SCF" role="step">
+      <propertyList title="SCF Cycle">
+        <property dictRef="siesta:Eharrs">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2425949</scalar>
+        </property>
+        <property dictRef="siesta:FreeE">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2455003</scalar>
+        </property>
+        <property dictRef="siesta:Ef">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-5.8930025</scalar>
+        </property>
+      </propertyList>
+    </module>
+    <module title="SCF Finalization">
+      <propertyList title="Final KS Energy">
+        <property dictRef="siesta:E_KS">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-782.242600</scalar>
+        </property>
+        <property dictRef="siesta:E_KS_egg">
+          <scalar dataType="fpx:real" units="siestaUnits:eV">-782.242600</scalar>
+        </property>
+      </propertyList>
+      <propertyList title="Forces">
+        <property dictRef="siesta:forces">
+          <matrix rows="3" columns="1" dataType="fpx:real" units="siestaUnits:evpa">-4.567234759922e-13 2.908267016804e-13 -2.466306770358e-12</matrix>
+        </property>
+        <property dictRef="siesta:ftot">
+          <array size="3" dataType="fpx:real" units="siestaUnits:evpa">-4.567234759922e-13 2.908267016804e-13 -2.466306770358e-12</array>
+        </property>
+        <property dictRef="siesta:fmax">
+          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.466306770358e-12</scalar>
+        </property>
+        <property dictRef="siesta:fres">
+          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.457834648768e-12</scalar>
+        </property>
+        <property dictRef="siesta:cfmax">
+          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.466306770358e-12</scalar>
+        </property>
+      </propertyList>
+      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
+        <propertyList title="SpinUp">
+          <propertyList title="Fe">
+            <property title="Orbital list">
+              <array size="15" delimiter=" " dataType="xsd:string">4s       4s       3dxy     3dyz     3dz2     3dxz     3dx2-y2  3dxy     3dyz     3dz2     3dxz     3dx2-y2  4Ppy     4Ppz     4Ppx    </array>
+            </property>
+            <propertyList title="atom        1">
+              <property title="Atomic Charge">
+                <scalar dataType="fpx:real" units="siestaUnits:e">5.157697946349e0</scalar>
+              </property>
+              <property title="Orbital Charges">
+                <array size="15" dataType="fpx:real" units="siestaUnits:e">-1.511739424258e-1 4.459036955750e-1 9.052908922743e-1 9.052908840211e-1 9.677885475432e-1 9.052908840217e-1 9.677882188938e-1 -2.855506684443e-2 -2.855506673139e-2 -2.197624811804e-2 -2.855506673234e-2 -2.197597088528e-2 1.137120664103e-1 1.137120529362e-1 1.137120664107e-1</array>
+              </property>
+            </propertyList>
+          </propertyList>
+          <property title="Total Charge">
+            <scalar dataType="fpx:real" units="siestaUnits:e">5.157697946349e0</scalar>
+          </property>
+        </propertyList>
+        <propertyList title="SpinDown">
+          <propertyList title="Fe">
+            <property title="Orbital list">
+              <array size="15" delimiter=" " dataType="xsd:string">4s       4s       3dxy     3dyz     3dz2     3dxz     3dx2-y2  3dxy     3dyz     3dz2     3dxz     3dx2-y2  4Ppy     4Ppz     4Ppx    </array>
+            </property>
+            <propertyList title="atom        1">
+              <property title="Atomic Charge">
+                <scalar dataType="fpx:real" units="siestaUnits:e">2.842302053651e0</scalar>
+              </property>
+              <property title="Orbital Charges">
+                <array size="15" dataType="fpx:real" units="siestaUnits:e">-2.437965434243e-1 5.443319058326e-1 5.382347936266e-1 5.382348146163e-1 3.430995690607e-1 5.382348146181e-1 3.430993439203e-1 -4.971425836890e-2 -4.971425991879e-2 -4.237419969883e-2 -4.971425991976e-2 -4.237413103654e-2 1.582514946796e-1 1.582514749834e-1 1.582514946806e-1</array>
+              </property>
+            </propertyList>
+          </propertyList>
+          <property title="Total Charge">
+            <scalar dataType="fpx:real" units="siestaUnits:e">2.842302053651e0</scalar>
+          </property>
+        </propertyList>
+      </propertyList>
+    </module>
+  </module>
+  <module title="Finalization">
+    <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:Ang" dictRef="cml:latticeVector">1.435000000000e0 1.435000000000e0 1.435000000000e0</latticeVector>
+      <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">1.435000000000e0 -1.435000000000e0 1.435000000000e0</latticeVector>
+      <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">1.435000000000e0 1.435000000000e0 -1.435000000000e0</latticeVector>
+    </lattice>
+    <propertyList title="Eigenvalues">
+      <property dictRef="siesta:E_Fermi" title="Fermi Energy">
+        <scalar dataType="fpx:real" units="siestaUnits:ev">-5.89300</scalar>
+      </property>
+      <property dictRef="siesta:nkpoints" title="Number of k-points">
+        <scalar dataType="xsd:integer" units="cmlUnits:countable">1099</scalar>
+      </property>
+      <propertyList dictRef="siesta:kpt_band">
+        <property dictRef="siesta:spin">
+          <scalar dataType="xsd:string">up</scalar>
+        </property>
+        <kpoint coords="-5.346958699487e-1 0.000000000000e0 -5.346958699487e-1" weight="9.103322712790e-4"/>
+        <property dictRef="siesta:eigenenergies">
+          <array size="15" dataType="fpx:real" units="siestaUnits:ev">-1.080610464559e1 -9.243937562194e0 -7.003952764669e0 -6.867974493992e0 -5.651038886951e0 -5.528807754601e0 1.728153970819e0 1.888233667722e1 2.238272909433e1 2.286284337300e1 3.142344126955e1 4.620575190017e1 5.045779935648e1 6.732764070113e1 8.465537590822e1</array>
+        </property>
+        <kpoint coords="-5.346958699487e-1 8.911597832478e-2 -4.455798916239e-1" weight="9.103322712790e-4"/>
+        <property dictRef="siesta:eigenenergies">
+          <array size="15" dataType="fpx:real" units="siestaUnits:ev">-1.070643405799e1 -9.181501709939e0 -7.365451483939e0 -6.985483523587e0 -6.460296499161e0 -4.998073181580e0 3.009341805907e0 1.622947756740e1 2.000383435126e1 2.812196506294e1 3.365285110948e1 4.555080255382e1 5.013576722678e1 6.444039234722e1 8.020695209020e1</array>
+        </property>
+        <kpoint coords="-5.346958699487e-1 1.782319566496e-1 -3.564639132991e-1" weight="9.103322712790e-4"/>
+        <property dictRef="siesta:eigenenergies">
+          <array size="15" dataType="fpx:real" units="siestaUnits:ev">-1.041362132466e1 -9.109353123450e0 -8.242198092254e0 -7.088319647850e0 -6.664937937925e0 -4.604945535493e0 5.086751115005e0 1.199033188578e1 1.931753626468e1 3.275890797753e1 3.773007644130e1 4.368313664173e1 5.016420913487e1 5.933235472443e1 7.967090527406e1</array>
+        </property>
+        <kpoint coords="-5.346958699487e-1 2.673479349743e-1 -2.673479349743e-1" weight="9.103322712790e-4"/>
+        <property dictRef="siesta:eigenenergies">
+          <array size="15" dataType="fpx:real" units="siestaUnits:ev">-1.017249535549e1 -9.157914168455e0 -8.618398261804e0 -7.153053218824e0 -6.704092155555e0 -4.474644710107e0 7.197447238778e0 9.136057734734e0 1.909015221895e1 3.556421345977e1 3.837640642453e1 4.383399577146e1 5.020844227397e1 5.600177812356e1 7.928263702348e1</array>
+        </property>
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+        </property>
+      </propertyList>
+    </propertyList>
+    <propertyList title="Energy Decomposition">
+      <property dictRef="siesta:Ebs">
+        <scalar dataType="fpx:real" units="siestaUnits:eV">-64.871014</scalar>
+      </property>
+      <property dictRef="siesta:Eions">
+        <scalar dataType="fpx:real" units="siestaUnits:eV">711.951417</scalar>
+      </property>
+      <property dictRef="siesta:Ena">
+        <scalar dataType="fpx:real" units="siestaUnits:eV">22.613146</scalar>
+      </property>
+      <property dictRef="siesta:Ekin">
+        <scalar dataType="fpx:real" units="siestaUnits:eV">770.695719</scalar>
+      </property>
+      <property dictRef="siesta:Enl">
+        <scalar dataType="fpx:real" units="siestaUnits:eV">-473.896828</scalar>
+      </property>
+      <property dictRef="siesta:DEna">
+        <scalar dataType="fpx:real" units="siestaUnits:eV">0.779783</scalar>
+      </property>
+      <property dictRef="siesta:DUscf">
+        <scalar dataType="fpx:real" units="siestaUnits:eV">0.020155 </scalar>
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+        <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
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+        <scalar dataType="fpx:real" units="siestaUnits:eV">-390.503158</scalar>
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+      <property dictRef="siesta:Ecorrec">
+        <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
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+      <property dictRef="siesta:Emad">
+        <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
+      </property>
+      <property dictRef="siesta:Emeta">
+        <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
+      </property>
+      <property dictRef="siesta:Emm">
+        <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
+      </property>
+      <property dictRef="siesta:Ekinion">
+        <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
+      </property>
+      <property dictRef="siesta:EharrsK">
+        <scalar dataType="fpx:real" units="siestaUnits:eV">-782.242595</scalar>
+      </property>
+      <property dictRef="siesta:EtotK">
+        <scalar dataType="fpx:real" units="siestaUnits:eV">-782.242600</scalar>
+      </property>
+      <property dictRef="siesta:FreeEK">
+        <scalar dataType="fpx:real" units="siestaUnits:eV">-782.245185</scalar>
+      </property>
+    </propertyList>
+    <propertyList title="Final Energy">
+      <property dictRef="siesta:Ebs">
+        <scalar dataType="fpx:real" units="siestaUnits:eV">-64.8710137</scalar>
+      </property>
+      <property dictRef="siesta:Ekin">
+        <scalar dataType="fpx:real" units="siestaUnits:eV">770.6957186</scalar>
+      </property>
+      <property dictRef="siesta:Uscf">
+        <scalar dataType="fpx:real" units="siestaUnits:eV">86.2516968</scalar>
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+      <property dictRef="siesta:DUext">
+        <scalar dataType="fpx:real" units="siestaUnits:eV">0.0000000</scalar>
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+      <property dictRef="siesta:Exc">
+        <scalar dataType="fpx:real" units="siestaUnits:eV">-390.5031577</scalar>
+      </property>
+      <property dictRef="siesta:I-e">
+        <scalar dataType="fpx:real" units="siestaUnits:eV">-819.2332293</scalar>
+      </property>
+      <property dictRef="siesta:I-I">
+        <scalar dataType="fpx:real" units="siestaUnits:eV">-429.4536285</scalar>
+      </property>
+      <property dictRef="siesta:Ekinion">
+        <scalar dataType="fpx:real" units="siestaUnits:eV">0.0000000</scalar>
+      </property>
+      <property dictRef="siesta:Etot">
+        <scalar dataType="fpx:real" units="siestaUnits:eV">-782.2426001</scalar>
+      </property>
+    </propertyList>
+    <property dictRef="siesta:stress">
+      <matrix rows="3" columns="3" dataType="fpx:real" units="siestaUnits:eV_Ang__3">-6.668799383189e-3 -3.249440652309e-3 -3.249440535485e-3 -3.249440652310e-3 -6.668799382435e-3 3.249440535508e-3 -3.249440652238e-3 3.249440652220e-3 -6.668745983196e-3</matrix>
+    </property>
+    <propertyList title="Final Pressure">
+      <property dictRef="siesta:cellvol" title="cell volume">
+        <scalar dataType="fpx:real" units="siestaUnits:Ang__3">1.181995150000e1</scalar>
+      </property>
+      <property dictRef="siesta:pressSol" title="Pressure of Solid">
+        <scalar dataType="fpx:real" units="siestaUnits:kbar">1.068468151893e1</scalar>
+      </property>
+      <property dictRef="siesta:pressMol" title="Pressure of Molecule">
+        <scalar dataType="fpx:real" units="siestaUnits:kbar">1.068468151893e1</scalar>
+      </property>
+    </propertyList>
+    <property dictRef="siesta:qspin">
+      <scalar dataType="fpx:real" units="siestaUnits:spin">2.315395892698e0</scalar>
+    </property>
+  </module>
+  <metadata name="siesta:EndTime" content="2016-07-07T09-12-30"/>
+  <metadata name="dc:contributor" 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 file mode 100644
index 0000000000..de1cfdefbb
--- /dev/null
+++ b/tests/data/parsers/siesta/Fe/NON_TRIMMED_KP_LIST
@@ -0,0 +1,1184 @@
+  1183
+     1   -0.534696    0.000000   -0.534696       0.000455
+     2   -0.534696    0.089116   -0.445580       0.000455
+     3   -0.534696    0.178232   -0.356464       0.000455
+     4   -0.534696    0.267348   -0.267348       0.000455
+     5   -0.534696    0.356464   -0.178232       0.000455
+     6   -0.534696    0.445580   -0.089116       0.000455
+     7   -0.534696    0.534696    0.000000       0.000455
+     8   -0.534696    0.623812    0.089116       0.000455
+     9   -0.534696    0.712928    0.178232       0.000455
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diff --git a/tests/data/parsers/siesta/Fe/OCCS b/tests/data/parsers/siesta/Fe/OCCS
new file mode 100644
index 0000000000..8b4b5f87b4
--- /dev/null
+++ b/tests/data/parsers/siesta/Fe/OCCS
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+  1060  1  0.00091033       5
+  1060  2  0.00091033       3
+  1061  1  0.00091033       5
+  1061  2  0.00091033       3
+  1062  1  0.00091033       5
+  1062  2  0.00091033       3
+  1063  1  0.00091033       5
+  1063  2  0.00091033       3
+  1064  1  0.00091033       5
+  1064  2  0.00091033       3
+  1065  1  0.00091033       5
+  1065  2  0.00091033       3
+  1066  1  0.00091033       5
+  1066  2  0.00091033       3
+  1067  1  0.00091033       5
+  1067  2  0.00091033       3
+  1068  1  0.00091033       5
+  1068  2  0.00091033       3
+  1069  1  0.00091033       5
+  1069  2  0.00091033       3
+  1070  1  0.00091033       5
+  1070  2  0.00091033       3
+  1071  1  0.00091033       5
+  1071  2  0.00091033       2
+  1072  1  0.00091033       5
+  1072  2  0.00091033       2
+  1073  1  0.00091033       5
+  1073  2  0.00091033       2
+  1074  1  0.00091033       5
+  1074  2  0.00091033       2
+  1075  1  0.00091033       5
+  1075  2  0.00091033       3
+  1076  1  0.00091033       5
+  1076  2  0.00091033       3
+  1077  1  0.00091033       5
+  1077  2  0.00091033       3
+  1078  1  0.00091033       5
+  1078  2  0.00091033       3
+  1079  1  0.00091033       5
+  1079  2  0.00091033       3
+  1080  1  0.00091033       5
+  1080  2  0.00091033       3
+  1081  1  0.00091033       5
+  1081  2  0.00091033       3
+  1082  1  0.00091033       5
+  1082  2  0.00091033       3
+  1083  1  0.00091033       5
+  1083  2  0.00091033       3
+  1084  1  0.00091033       5
+  1084  2  0.00091033       2
+  1085  1  0.00091033       5
+  1085  2  0.00091033       2
+  1086  1  0.00091033       5
+  1086  2  0.00091033       2
+  1087  1  0.00091033       5
+  1087  2  0.00091033       2
+  1088  1  0.00091033       5
+  1088  2  0.00091033       2
+  1089  1  0.00091033       5
+  1089  2  0.00091033       3
+  1090  1  0.00091033       5
+  1090  2  0.00091033       3
+  1091  1  0.00091033       5
+  1091  2  0.00091033       3
+  1092  1  0.00091033       5
+  1092  2  0.00091033       3
+  1093  1  0.00091033       5
+  1093  2  0.00091033       3
+  1094  1  0.00091033       5
+  1094  2  0.00091033       3
+  1095  1  0.00091033       5
+  1095  2  0.00091033       3
+  1096  1  0.00091033       5
+  1096  2  0.00091033       3
+  1097  1  0.00091033       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
-- 
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