From e344b1ce6c3ae065852aa27a7305f02396143ed2 Mon Sep 17 00:00:00 2001
From: Santiago Rigamonti <srigamonti@physik.hu-berlin.de>
Date: Sun, 24 Sep 2017 16:15:56 +0200
Subject: [PATCH] add data for sige

---
 example-data/sige2/1/energy                  |    1 +
 example-data/sige2/1/str.out                 |   22 +
 example-data/sige2/10/energy                 |    1 +
 example-data/sige2/10/str.out                |   22 +
 example-data/sige2/11/energy                 |    1 +
 example-data/sige2/11/str.out                |   22 +
 example-data/sige2/12/energy                 |    1 +
 example-data/sige2/12/str.out                |   22 +
 example-data/sige2/13/energy                 |    1 +
 example-data/sige2/13/str.out                |   22 +
 example-data/sige2/14/energy                 |    1 +
 example-data/sige2/14/str.out                |   22 +
 example-data/sige2/15/energy                 |    1 +
 example-data/sige2/15/str.out                |   22 +
 example-data/sige2/16/energy                 |    1 +
 example-data/sige2/16/str.out                |   22 +
 example-data/sige2/17/energy                 |    1 +
 example-data/sige2/17/str.out                |   22 +
 example-data/sige2/18/energy                 |    1 +
 example-data/sige2/18/str.out                |   22 +
 example-data/sige2/19/str.out                |   22 +
 example-data/sige2/19/str_clean.out          |   22 +
 example-data/sige2/2/energy                  |    1 +
 example-data/sige2/2/str.out                 |   22 +
 example-data/sige2/3/energy                  |    1 +
 example-data/sige2/3/str.out                 |   22 +
 example-data/sige2/4/energy                  |    1 +
 example-data/sige2/4/str.out                 |   22 +
 example-data/sige2/5/energy                  |    1 +
 example-data/sige2/5/str.out                 |   22 +
 example-data/sige2/6/energy                  |    1 +
 example-data/sige2/6/str.out                 |   22 +
 example-data/sige2/7/energy                  |    1 +
 example-data/sige2/7/str.out                 |   22 +
 example-data/sige2/8/energy                  |    1 +
 example-data/sige2/8/str.out                 |   22 +
 example-data/sige2/9/energy                  |    1 +
 example-data/sige2/9/str.out                 |   22 +
 example-data/sige2/abi.dat                   |   18 +
 example-data/sige2/allcorr.out               |   18 +
 example-data/sige2/allenergy.out             |   18 +
 example-data/sige2/atoms.xsf                 |   23 +
 example-data/sige2/atomstolattice.log        |   17 +
 example-data/sige2/clusters.out              |   69 +
 example-data/sige2/config.py                 |   33 +
 example-data/sige2/corrdump.log              |   21 +
 example-data/sige2/ece.dat                   |   18 +
 example-data/sige2/energy.eci                |   11 +
 example-data/sige2/energy.eci.out            |    5 +
 example-data/sige2/energy.eci.tmp            |   12 +
 example-data/sige2/info_opt.out              |    5 +
 example-data/sige2/lat.in                    |    8 +
 example-data/sige2/lat.in.met                |   22 +
 example-data/sige2/metropolis.log            | 3014 ++++++++++++++++++
 example-data/sige2/plot_gs_search.gp         |   15 +
 example-data/sige2/plot_optimization.pdf     |  Bin 0 -> 15585 bytes
 example-data/sige2/plot_optimize_clusters.gp |   12 +
 example-data/sige2/struc.png                 |  Bin 0 -> 107295 bytes
 example-data/sige2/sym.out                   |  289 ++
 59 files changed, 4086 insertions(+)
 create mode 100755 example-data/sige2/1/energy
 create mode 100755 example-data/sige2/1/str.out
 create mode 100755 example-data/sige2/10/energy
 create mode 100755 example-data/sige2/10/str.out
 create mode 100755 example-data/sige2/11/energy
 create mode 100755 example-data/sige2/11/str.out
 create mode 100755 example-data/sige2/12/energy
 create mode 100755 example-data/sige2/12/str.out
 create mode 100755 example-data/sige2/13/energy
 create mode 100755 example-data/sige2/13/str.out
 create mode 100755 example-data/sige2/14/energy
 create mode 100755 example-data/sige2/14/str.out
 create mode 100755 example-data/sige2/15/energy
 create mode 100755 example-data/sige2/15/str.out
 create mode 100755 example-data/sige2/16/energy
 create mode 100755 example-data/sige2/16/str.out
 create mode 100755 example-data/sige2/17/energy
 create mode 100755 example-data/sige2/17/str.out
 create mode 100755 example-data/sige2/18/energy
 create mode 100755 example-data/sige2/18/str.out
 create mode 100755 example-data/sige2/19/str.out
 create mode 100755 example-data/sige2/19/str_clean.out
 create mode 100755 example-data/sige2/2/energy
 create mode 100755 example-data/sige2/2/str.out
 create mode 100755 example-data/sige2/3/energy
 create mode 100755 example-data/sige2/3/str.out
 create mode 100755 example-data/sige2/4/energy
 create mode 100755 example-data/sige2/4/str.out
 create mode 100755 example-data/sige2/5/energy
 create mode 100755 example-data/sige2/5/str.out
 create mode 100755 example-data/sige2/6/energy
 create mode 100755 example-data/sige2/6/str.out
 create mode 100755 example-data/sige2/7/energy
 create mode 100755 example-data/sige2/7/str.out
 create mode 100755 example-data/sige2/8/energy
 create mode 100755 example-data/sige2/8/str.out
 create mode 100755 example-data/sige2/9/energy
 create mode 100755 example-data/sige2/9/str.out
 create mode 100755 example-data/sige2/abi.dat
 create mode 100755 example-data/sige2/allcorr.out
 create mode 100755 example-data/sige2/allenergy.out
 create mode 100755 example-data/sige2/atoms.xsf
 create mode 100644 example-data/sige2/atomstolattice.log
 create mode 100755 example-data/sige2/clusters.out
 create mode 100755 example-data/sige2/config.py
 create mode 100644 example-data/sige2/corrdump.log
 create mode 100755 example-data/sige2/ece.dat
 create mode 100755 example-data/sige2/energy.eci
 create mode 100755 example-data/sige2/energy.eci.out
 create mode 100755 example-data/sige2/energy.eci.tmp
 create mode 100755 example-data/sige2/info_opt.out
 create mode 100755 example-data/sige2/lat.in
 create mode 100755 example-data/sige2/lat.in.met
 create mode 100755 example-data/sige2/metropolis.log
 create mode 100755 example-data/sige2/plot_gs_search.gp
 create mode 100644 example-data/sige2/plot_optimization.pdf
 create mode 100755 example-data/sige2/plot_optimize_clusters.gp
 create mode 100755 example-data/sige2/struc.png
 create mode 100644 example-data/sige2/sym.out

diff --git a/example-data/sige2/1/energy b/example-data/sige2/1/energy
new file mode 100755
index 0000000..ea4a2dd
--- /dev/null
+++ b/example-data/sige2/1/energy
@@ -0,0 +1 @@
+-26309.2192308
\ No newline at end of file
diff --git a/example-data/sige2/1/str.out b/example-data/sige2/1/str.out
new file mode 100755
index 0000000..e0607e7
--- /dev/null
+++ b/example-data/sige2/1/str.out
@@ -0,0 +1,22 @@
+0.000000000000	5.601250000000	5.601250000000
+5.601250000000	0.000000000000	5.601250000000
+5.601250000000	5.601250000000	0.000000000000
+1.000000000000	0.000000000000	0.000000000000
+0.000000000000	1.000000000000	0.000000000000
+0.000000000000	0.000000000000	1.000000000000
+0.000000000000	0.000000000000	0.000000000000	Ge
+0.500000000000	0.000000000000	0.000000000000	Ge
+0.000000000000	0.500000000000	0.000000000000	Si
+0.000000000000	0.000000000000	0.500000000000	Ge
+0.125000000000	0.125000000000	0.125000000000	Ge
+0.125000000000	0.125000000000	0.625000000000	Si
+0.125000000000	0.625000000000	0.125000000000	Ge
+0.625000000000	0.125000000000	0.125000000000	Ge
+0.125000000000	0.625000000000	0.625000000000	Ge
+0.625000000000	0.125000000000	0.625000000000	Si
+0.625000000000	0.625000000000	0.125000000000	Ge
+0.625000000000	0.625000000000	0.625000000000	Ge
+0.000000000000	0.500000000000	0.500000000000	Ge
+0.500000000000	0.000000000000	0.500000000000	Ge
+0.500000000000	0.500000000000	0.000000000000	Si
+0.500000000000	0.500000000000	0.500000000000	Ge
diff --git a/example-data/sige2/10/energy b/example-data/sige2/10/energy
new file mode 100755
index 0000000..cb98529
--- /dev/null
+++ b/example-data/sige2/10/energy
@@ -0,0 +1 @@
+-24502.1113062
\ No newline at end of file
diff --git a/example-data/sige2/10/str.out b/example-data/sige2/10/str.out
new file mode 100755
index 0000000..e19a257
--- /dev/null
+++ b/example-data/sige2/10/str.out
@@ -0,0 +1,22 @@
+0.000000000000	5.587062500000	5.587062500000
+5.587062500000	0.000000000000	5.587062500000
+5.587062500000	5.587062500000	0.000000000000
+1.000000000000	0.000000000000	0.000000000000
+0.000000000000	1.000000000000	0.000000000000
+0.000000000000	0.000000000000	1.000000000000
+0.000000000000	0.000000000000	0.000000000000	Ge
+0.500000000000	0.000000000000	0.000000000000	Ge
+0.000000000000	0.500000000000	0.000000000000	Si
+0.000000000000	0.000000000000	0.500000000000	Si
+0.125000000000	0.125000000000	0.125000000000	Ge
+0.125000000000	0.125000000000	0.625000000000	Ge
+0.125000000000	0.625000000000	0.125000000000	Si
+0.625000000000	0.125000000000	0.125000000000	Ge
+0.125000000000	0.625000000000	0.625000000000	Ge
+0.625000000000	0.125000000000	0.625000000000	Si
+0.625000000000	0.625000000000	0.125000000000	Ge
+0.625000000000	0.625000000000	0.625000000000	Ge
+0.000000000000	0.500000000000	0.500000000000	Si
+0.500000000000	0.000000000000	0.500000000000	Ge
+0.500000000000	0.500000000000	0.000000000000	Ge
+0.500000000000	0.500000000000	0.500000000000	Ge
diff --git a/example-data/sige2/11/energy b/example-data/sige2/11/energy
new file mode 100755
index 0000000..f6ec94b
--- /dev/null
+++ b/example-data/sige2/11/energy
@@ -0,0 +1 @@
+-28116.3195976
\ No newline at end of file
diff --git a/example-data/sige2/11/str.out b/example-data/sige2/11/str.out
new file mode 100755
index 0000000..b65646f
--- /dev/null
+++ b/example-data/sige2/11/str.out
@@ -0,0 +1,22 @@
+0.000000000000	5.615437500000	5.615437500000
+5.615437500000	0.000000000000	5.615437500000
+5.615437500000	5.615437500000	0.000000000000
+1.000000000000	0.000000000000	0.000000000000
+0.000000000000	1.000000000000	0.000000000000
+0.000000000000	0.000000000000	1.000000000000
+0.000000000000	0.000000000000	0.000000000000	Ge
+0.500000000000	0.000000000000	0.000000000000	Ge
+0.000000000000	0.500000000000	0.000000000000	Si
+0.000000000000	0.000000000000	0.500000000000	Ge
+0.125000000000	0.125000000000	0.125000000000	Ge
+0.125000000000	0.125000000000	0.625000000000	Ge
+0.125000000000	0.625000000000	0.125000000000	Ge
+0.625000000000	0.125000000000	0.125000000000	Ge
+0.125000000000	0.625000000000	0.625000000000	Si
+0.625000000000	0.125000000000	0.625000000000	Si
+0.625000000000	0.625000000000	0.125000000000	Ge
+0.625000000000	0.625000000000	0.625000000000	Ge
+0.000000000000	0.500000000000	0.500000000000	Ge
+0.500000000000	0.000000000000	0.500000000000	Ge
+0.500000000000	0.500000000000	0.000000000000	Ge
+0.500000000000	0.500000000000	0.500000000000	Ge
diff --git a/example-data/sige2/12/energy b/example-data/sige2/12/energy
new file mode 100755
index 0000000..976e440
--- /dev/null
+++ b/example-data/sige2/12/energy
@@ -0,0 +1 @@
+-29923.4231783
\ No newline at end of file
diff --git a/example-data/sige2/12/str.out b/example-data/sige2/12/str.out
new file mode 100755
index 0000000..5002e29
--- /dev/null
+++ b/example-data/sige2/12/str.out
@@ -0,0 +1,22 @@
+0.000000000000	5.629625000000	5.629625000000
+5.629625000000	0.000000000000	5.629625000000
+5.629625000000	5.629625000000	0.000000000000
+1.000000000000	0.000000000000	0.000000000000
+0.000000000000	1.000000000000	0.000000000000
+0.000000000000	0.000000000000	1.000000000000
+0.000000000000	0.000000000000	0.000000000000	Ge
+0.500000000000	0.000000000000	0.000000000000	Ge
+0.000000000000	0.500000000000	0.000000000000	Ge
+0.000000000000	0.000000000000	0.500000000000	Ge
+0.125000000000	0.125000000000	0.125000000000	Ge
+0.125000000000	0.125000000000	0.625000000000	Ge
+0.125000000000	0.625000000000	0.125000000000	Ge
+0.625000000000	0.125000000000	0.125000000000	Ge
+0.125000000000	0.625000000000	0.625000000000	Ge
+0.625000000000	0.125000000000	0.625000000000	Si
+0.625000000000	0.625000000000	0.125000000000	Si
+0.625000000000	0.625000000000	0.625000000000	Ge
+0.000000000000	0.500000000000	0.500000000000	Ge
+0.500000000000	0.000000000000	0.500000000000	Ge
+0.500000000000	0.500000000000	0.000000000000	Ge
+0.500000000000	0.500000000000	0.500000000000	Ge
diff --git a/example-data/sige2/13/energy b/example-data/sige2/13/energy
new file mode 100755
index 0000000..b2ccb2c
--- /dev/null
+++ b/example-data/sige2/13/energy
@@ -0,0 +1 @@
+-31730.5279079
\ No newline at end of file
diff --git a/example-data/sige2/13/str.out b/example-data/sige2/13/str.out
new file mode 100755
index 0000000..41ce99d
--- /dev/null
+++ b/example-data/sige2/13/str.out
@@ -0,0 +1,22 @@
+0.000000000000	5.643812500000	5.643812500000
+5.643812500000	0.000000000000	5.643812500000
+5.643812500000	5.643812500000	0.000000000000
+1.000000000000	0.000000000000	0.000000000000
+0.000000000000	1.000000000000	0.000000000000
+0.000000000000	0.000000000000	1.000000000000
+0.000000000000	0.000000000000	0.000000000000	Ge
+0.500000000000	0.000000000000	0.000000000000	Ge
+0.000000000000	0.500000000000	0.000000000000	Ge
+0.000000000000	0.000000000000	0.500000000000	Ge
+0.125000000000	0.125000000000	0.125000000000	Ge
+0.125000000000	0.125000000000	0.625000000000	Ge
+0.125000000000	0.625000000000	0.125000000000	Ge
+0.625000000000	0.125000000000	0.125000000000	Ge
+0.125000000000	0.625000000000	0.625000000000	Ge
+0.625000000000	0.125000000000	0.625000000000	Ge
+0.625000000000	0.625000000000	0.125000000000	Ge
+0.625000000000	0.625000000000	0.625000000000	Ge
+0.000000000000	0.500000000000	0.500000000000	Ge
+0.500000000000	0.000000000000	0.500000000000	Ge
+0.500000000000	0.500000000000	0.000000000000	Si
+0.500000000000	0.500000000000	0.500000000000	Ge
diff --git a/example-data/sige2/14/energy b/example-data/sige2/14/energy
new file mode 100755
index 0000000..2bc8ff1
--- /dev/null
+++ b/example-data/sige2/14/energy
@@ -0,0 +1 @@
+-19080.7915442
\ No newline at end of file
diff --git a/example-data/sige2/14/str.out b/example-data/sige2/14/str.out
new file mode 100755
index 0000000..4f7e81d
--- /dev/null
+++ b/example-data/sige2/14/str.out
@@ -0,0 +1,22 @@
+0.000000000000	5.544500000000	5.544500000000
+5.544500000000	0.000000000000	5.544500000000
+5.544500000000	5.544500000000	0.000000000000
+1.000000000000	0.000000000000	0.000000000000
+0.000000000000	1.000000000000	0.000000000000
+0.000000000000	0.000000000000	1.000000000000
+0.000000000000	0.000000000000	0.000000000000	Ge
+0.500000000000	0.000000000000	0.000000000000	Ge
+0.000000000000	0.500000000000	0.000000000000	Si
+0.000000000000	0.000000000000	0.500000000000	Ge
+0.125000000000	0.125000000000	0.125000000000	Si
+0.125000000000	0.125000000000	0.625000000000	Si
+0.125000000000	0.625000000000	0.125000000000	Ge
+0.625000000000	0.125000000000	0.125000000000	Si
+0.125000000000	0.625000000000	0.625000000000	Si
+0.625000000000	0.125000000000	0.625000000000	Si
+0.625000000000	0.625000000000	0.125000000000	Ge
+0.625000000000	0.625000000000	0.625000000000	Si
+0.000000000000	0.500000000000	0.500000000000	Ge
+0.500000000000	0.000000000000	0.500000000000	Ge
+0.500000000000	0.500000000000	0.000000000000	Si
+0.500000000000	0.500000000000	0.500000000000	Ge
diff --git a/example-data/sige2/15/energy b/example-data/sige2/15/energy
new file mode 100755
index 0000000..c90820c
--- /dev/null
+++ b/example-data/sige2/15/energy
@@ -0,0 +1 @@
+-11852.3390725
\ No newline at end of file
diff --git a/example-data/sige2/15/str.out b/example-data/sige2/15/str.out
new file mode 100755
index 0000000..df3f09b
--- /dev/null
+++ b/example-data/sige2/15/str.out
@@ -0,0 +1,22 @@
+0.000000000000	5.487750000000	5.487750000000
+5.487750000000	0.000000000000	5.487750000000
+5.487750000000	5.487750000000	0.000000000000
+1.000000000000	0.000000000000	0.000000000000
+0.000000000000	1.000000000000	0.000000000000
+0.000000000000	0.000000000000	1.000000000000
+0.000000000000	0.000000000000	0.000000000000	Si
+0.500000000000	0.000000000000	0.000000000000	Si
+0.000000000000	0.500000000000	0.000000000000	Si
+0.000000000000	0.000000000000	0.500000000000	Si
+0.125000000000	0.125000000000	0.125000000000	Si
+0.125000000000	0.125000000000	0.625000000000	Si
+0.125000000000	0.625000000000	0.125000000000	Si
+0.625000000000	0.125000000000	0.125000000000	Si
+0.125000000000	0.625000000000	0.625000000000	Si
+0.625000000000	0.125000000000	0.625000000000	Si
+0.625000000000	0.625000000000	0.125000000000	Si
+0.625000000000	0.625000000000	0.625000000000	Ge
+0.000000000000	0.500000000000	0.500000000000	Ge
+0.500000000000	0.000000000000	0.500000000000	Ge
+0.500000000000	0.500000000000	0.000000000000	Si
+0.500000000000	0.500000000000	0.500000000000	Ge
diff --git a/example-data/sige2/16/energy b/example-data/sige2/16/energy
new file mode 100755
index 0000000..9e24dbb
--- /dev/null
+++ b/example-data/sige2/16/energy
@@ -0,0 +1 @@
+-19080.7890701
\ No newline at end of file
diff --git a/example-data/sige2/16/str.out b/example-data/sige2/16/str.out
new file mode 100755
index 0000000..2dc4b82
--- /dev/null
+++ b/example-data/sige2/16/str.out
@@ -0,0 +1,22 @@
+0.000000000000	5.544500000000	5.544500000000
+5.544500000000	0.000000000000	5.544500000000
+5.544500000000	5.544500000000	0.000000000000
+1.000000000000	0.000000000000	0.000000000000
+0.000000000000	1.000000000000	0.000000000000
+0.000000000000	0.000000000000	1.000000000000
+0.000000000000	0.000000000000	0.000000000000	Ge
+0.500000000000	0.000000000000	0.000000000000	Ge
+0.000000000000	0.500000000000	0.000000000000	Si
+0.000000000000	0.000000000000	0.500000000000	Si
+0.125000000000	0.125000000000	0.125000000000	Si
+0.125000000000	0.125000000000	0.625000000000	Si
+0.125000000000	0.625000000000	0.125000000000	Ge
+0.625000000000	0.125000000000	0.125000000000	Ge
+0.125000000000	0.625000000000	0.625000000000	Ge
+0.625000000000	0.125000000000	0.625000000000	Ge
+0.625000000000	0.625000000000	0.125000000000	Si
+0.625000000000	0.625000000000	0.625000000000	Si
+0.000000000000	0.500000000000	0.500000000000	Si
+0.500000000000	0.000000000000	0.500000000000	Ge
+0.500000000000	0.500000000000	0.000000000000	Si
+0.500000000000	0.500000000000	0.500000000000	Ge
diff --git a/example-data/sige2/17/energy b/example-data/sige2/17/energy
new file mode 100755
index 0000000..bff6665
--- /dev/null
+++ b/example-data/sige2/17/energy
@@ -0,0 +1 @@
+-26309.2157134
\ No newline at end of file
diff --git a/example-data/sige2/17/str.out b/example-data/sige2/17/str.out
new file mode 100755
index 0000000..12ea954
--- /dev/null
+++ b/example-data/sige2/17/str.out
@@ -0,0 +1,22 @@
+0.000000000000	5.601250000000	5.601250000000
+5.601250000000	0.000000000000	5.601250000000
+5.601250000000	5.601250000000	0.000000000000
+1.000000000000	0.000000000000	0.000000000000
+0.000000000000	1.000000000000	0.000000000000
+0.000000000000	0.000000000000	1.000000000000
+0.000000000000	0.000000000000	0.000000000000	Ge
+0.500000000000	0.000000000000	0.000000000000	Ge
+0.000000000000	0.500000000000	0.000000000000	Si
+0.000000000000	0.000000000000	0.500000000000	Ge
+0.125000000000	0.125000000000	0.125000000000	Ge
+0.125000000000	0.125000000000	0.625000000000	Si
+0.125000000000	0.625000000000	0.125000000000	Ge
+0.625000000000	0.125000000000	0.125000000000	Ge
+0.125000000000	0.625000000000	0.625000000000	Ge
+0.625000000000	0.125000000000	0.625000000000	Ge
+0.625000000000	0.625000000000	0.125000000000	Si
+0.625000000000	0.625000000000	0.625000000000	Ge
+0.000000000000	0.500000000000	0.500000000000	Ge
+0.500000000000	0.000000000000	0.500000000000	Si
+0.500000000000	0.500000000000	0.000000000000	Ge
+0.500000000000	0.500000000000	0.500000000000	Ge
diff --git a/example-data/sige2/18/energy b/example-data/sige2/18/energy
new file mode 100755
index 0000000..2537bb0
--- /dev/null
+++ b/example-data/sige2/18/energy
@@ -0,0 +1 @@
+-11852.3415096
\ No newline at end of file
diff --git a/example-data/sige2/18/str.out b/example-data/sige2/18/str.out
new file mode 100755
index 0000000..01898cc
--- /dev/null
+++ b/example-data/sige2/18/str.out
@@ -0,0 +1,22 @@
+0.000000000000	5.487750000000	5.487750000000
+5.487750000000	0.000000000000	5.487750000000
+5.487750000000	5.487750000000	0.000000000000
+1.000000000000	0.000000000000	0.000000000000
+0.000000000000	1.000000000000	0.000000000000
+0.000000000000	0.000000000000	1.000000000000
+0.000000000000	0.000000000000	0.000000000000	Ge
+0.500000000000	0.000000000000	0.000000000000	Si
+0.000000000000	0.500000000000	0.000000000000	Si
+0.000000000000	0.000000000000	0.500000000000	Si
+0.125000000000	0.125000000000	0.125000000000	Ge
+0.125000000000	0.125000000000	0.625000000000	Si
+0.125000000000	0.625000000000	0.125000000000	Si
+0.625000000000	0.125000000000	0.125000000000	Si
+0.125000000000	0.625000000000	0.625000000000	Si
+0.625000000000	0.125000000000	0.625000000000	Si
+0.625000000000	0.625000000000	0.125000000000	Si
+0.625000000000	0.625000000000	0.625000000000	Ge
+0.000000000000	0.500000000000	0.500000000000	Si
+0.500000000000	0.000000000000	0.500000000000	Si
+0.500000000000	0.500000000000	0.000000000000	Si
+0.500000000000	0.500000000000	0.500000000000	Ge
diff --git a/example-data/sige2/19/str.out b/example-data/sige2/19/str.out
new file mode 100755
index 0000000..df2c715
--- /dev/null
+++ b/example-data/sige2/19/str.out
@@ -0,0 +1,22 @@
+0.000000000000	5.459375000000	5.459375000000
+5.459375000000	0.000000000000	5.459375000000
+5.459375000000	5.459375000000	0.000000000000
+1.000000000000	0.000000000000	0.000000000000
+0.000000000000	1.000000000000	0.000000000000
+0.000000000000	0.000000000000	1.000000000000
+0.000000000000	0.000000000000	0.000000000000	Si
+0.500000000000	0.000000000000	0.000000000000	Si
+0.000000000000	0.500000000000	0.000000000000	Si
+0.000000000000	0.000000000000	0.500000000000	Si
+0.125000000000	0.125000000000	0.125000000000	Ge
+0.125000000000	0.125000000000	0.625000000000	Si
+0.125000000000	0.625000000000	0.125000000000	Si
+0.625000000000	0.125000000000	0.125000000000	Si
+0.125000000000	0.625000000000	0.625000000000	Si
+0.625000000000	0.125000000000	0.625000000000	Si
+0.625000000000	0.625000000000	0.125000000000	Si
+0.625000000000	0.625000000000	0.625000000000	Ge
+0.000000000000	0.500000000000	0.500000000000	Si
+0.500000000000	0.000000000000	0.500000000000	Si
+0.500000000000	0.500000000000	0.000000000000	Si
+0.500000000000	0.500000000000	0.500000000000	Si
diff --git a/example-data/sige2/19/str_clean.out b/example-data/sige2/19/str_clean.out
new file mode 100755
index 0000000..df2c715
--- /dev/null
+++ b/example-data/sige2/19/str_clean.out
@@ -0,0 +1,22 @@
+0.000000000000	5.459375000000	5.459375000000
+5.459375000000	0.000000000000	5.459375000000
+5.459375000000	5.459375000000	0.000000000000
+1.000000000000	0.000000000000	0.000000000000
+0.000000000000	1.000000000000	0.000000000000
+0.000000000000	0.000000000000	1.000000000000
+0.000000000000	0.000000000000	0.000000000000	Si
+0.500000000000	0.000000000000	0.000000000000	Si
+0.000000000000	0.500000000000	0.000000000000	Si
+0.000000000000	0.000000000000	0.500000000000	Si
+0.125000000000	0.125000000000	0.125000000000	Ge
+0.125000000000	0.125000000000	0.625000000000	Si
+0.125000000000	0.625000000000	0.125000000000	Si
+0.625000000000	0.125000000000	0.125000000000	Si
+0.125000000000	0.625000000000	0.625000000000	Si
+0.625000000000	0.125000000000	0.625000000000	Si
+0.625000000000	0.625000000000	0.125000000000	Si
+0.625000000000	0.625000000000	0.625000000000	Ge
+0.000000000000	0.500000000000	0.500000000000	Si
+0.500000000000	0.000000000000	0.500000000000	Si
+0.500000000000	0.500000000000	0.000000000000	Si
+0.500000000000	0.500000000000	0.500000000000	Si
diff --git a/example-data/sige2/2/energy b/example-data/sige2/2/energy
new file mode 100755
index 0000000..9d73b09
--- /dev/null
+++ b/example-data/sige2/2/energy
@@ -0,0 +1 @@
+-6430.99248636
\ No newline at end of file
diff --git a/example-data/sige2/2/str.out b/example-data/sige2/2/str.out
new file mode 100755
index 0000000..a521e84
--- /dev/null
+++ b/example-data/sige2/2/str.out
@@ -0,0 +1,22 @@
+0.000000000000	5.445187500000	5.445187500000
+5.445187500000	0.000000000000	5.445187500000
+5.445187500000	5.445187500000	0.000000000000
+1.000000000000	0.000000000000	0.000000000000
+0.000000000000	1.000000000000	0.000000000000
+0.000000000000	0.000000000000	1.000000000000
+0.000000000000	0.000000000000	0.000000000000	Si
+0.500000000000	0.000000000000	0.000000000000	Si
+0.000000000000	0.500000000000	0.000000000000	Si
+0.000000000000	0.000000000000	0.500000000000	Si
+0.125000000000	0.125000000000	0.125000000000	Si
+0.125000000000	0.125000000000	0.625000000000	Si
+0.125000000000	0.625000000000	0.125000000000	Si
+0.625000000000	0.125000000000	0.125000000000	Si
+0.125000000000	0.625000000000	0.625000000000	Si
+0.625000000000	0.125000000000	0.625000000000	Ge
+0.625000000000	0.625000000000	0.125000000000	Si
+0.625000000000	0.625000000000	0.625000000000	Si
+0.000000000000	0.500000000000	0.500000000000	Si
+0.500000000000	0.000000000000	0.500000000000	Si
+0.500000000000	0.500000000000	0.000000000000	Si
+0.500000000000	0.500000000000	0.500000000000	Si
diff --git a/example-data/sige2/3/energy b/example-data/sige2/3/energy
new file mode 100755
index 0000000..cdbb172
--- /dev/null
+++ b/example-data/sige2/3/energy
@@ -0,0 +1 @@
+-8238.11019903
\ No newline at end of file
diff --git a/example-data/sige2/3/str.out b/example-data/sige2/3/str.out
new file mode 100755
index 0000000..2994a05
--- /dev/null
+++ b/example-data/sige2/3/str.out
@@ -0,0 +1,22 @@
+0.000000000000	5.459375000000	5.459375000000
+5.459375000000	0.000000000000	5.459375000000
+5.459375000000	5.459375000000	0.000000000000
+1.000000000000	0.000000000000	0.000000000000
+0.000000000000	1.000000000000	0.000000000000
+0.000000000000	0.000000000000	1.000000000000
+0.000000000000	0.000000000000	0.000000000000	Si
+0.500000000000	0.000000000000	0.000000000000	Ge
+0.000000000000	0.500000000000	0.000000000000	Si
+0.000000000000	0.000000000000	0.500000000000	Si
+0.125000000000	0.125000000000	0.125000000000	Si
+0.125000000000	0.125000000000	0.625000000000	Si
+0.125000000000	0.625000000000	0.125000000000	Si
+0.625000000000	0.125000000000	0.125000000000	Si
+0.125000000000	0.625000000000	0.625000000000	Si
+0.625000000000	0.125000000000	0.625000000000	Si
+0.625000000000	0.625000000000	0.125000000000	Si
+0.625000000000	0.625000000000	0.625000000000	Ge
+0.000000000000	0.500000000000	0.500000000000	Si
+0.500000000000	0.000000000000	0.500000000000	Si
+0.500000000000	0.500000000000	0.000000000000	Si
+0.500000000000	0.500000000000	0.500000000000	Si
diff --git a/example-data/sige2/4/energy b/example-data/sige2/4/energy
new file mode 100755
index 0000000..7f9b439
--- /dev/null
+++ b/example-data/sige2/4/energy
@@ -0,0 +1 @@
+-10045.2257269
\ No newline at end of file
diff --git a/example-data/sige2/4/str.out b/example-data/sige2/4/str.out
new file mode 100755
index 0000000..fda1d00
--- /dev/null
+++ b/example-data/sige2/4/str.out
@@ -0,0 +1,22 @@
+0.000000000000	5.473562500000	5.473562500000
+5.473562500000	0.000000000000	5.473562500000
+5.473562500000	5.473562500000	0.000000000000
+1.000000000000	0.000000000000	0.000000000000
+0.000000000000	1.000000000000	0.000000000000
+0.000000000000	0.000000000000	1.000000000000
+0.000000000000	0.000000000000	0.000000000000	Si
+0.500000000000	0.000000000000	0.000000000000	Ge
+0.000000000000	0.500000000000	0.000000000000	Si
+0.000000000000	0.000000000000	0.500000000000	Si
+0.125000000000	0.125000000000	0.125000000000	Si
+0.125000000000	0.125000000000	0.625000000000	Si
+0.125000000000	0.625000000000	0.125000000000	Si
+0.625000000000	0.125000000000	0.125000000000	Si
+0.125000000000	0.625000000000	0.625000000000	Si
+0.625000000000	0.125000000000	0.625000000000	Si
+0.625000000000	0.625000000000	0.125000000000	Si
+0.625000000000	0.625000000000	0.625000000000	Ge
+0.000000000000	0.500000000000	0.500000000000	Si
+0.500000000000	0.000000000000	0.500000000000	Si
+0.500000000000	0.500000000000	0.000000000000	Si
+0.500000000000	0.500000000000	0.500000000000	Ge
diff --git a/example-data/sige2/5/energy b/example-data/sige2/5/energy
new file mode 100755
index 0000000..c9e88a6
--- /dev/null
+++ b/example-data/sige2/5/energy
@@ -0,0 +1 @@
+-13659.4545967
\ No newline at end of file
diff --git a/example-data/sige2/5/str.out b/example-data/sige2/5/str.out
new file mode 100755
index 0000000..800ccdc
--- /dev/null
+++ b/example-data/sige2/5/str.out
@@ -0,0 +1,22 @@
+0.000000000000	5.501937500000	5.501937500000
+5.501937500000	0.000000000000	5.501937500000
+5.501937500000	5.501937500000	0.000000000000
+1.000000000000	0.000000000000	0.000000000000
+0.000000000000	1.000000000000	0.000000000000
+0.000000000000	0.000000000000	1.000000000000
+0.000000000000	0.000000000000	0.000000000000	Si
+0.500000000000	0.000000000000	0.000000000000	Si
+0.000000000000	0.500000000000	0.000000000000	Ge
+0.000000000000	0.000000000000	0.500000000000	Ge
+0.125000000000	0.125000000000	0.125000000000	Si
+0.125000000000	0.125000000000	0.625000000000	Ge
+0.125000000000	0.625000000000	0.125000000000	Si
+0.625000000000	0.125000000000	0.125000000000	Ge
+0.125000000000	0.625000000000	0.625000000000	Si
+0.625000000000	0.125000000000	0.625000000000	Si
+0.625000000000	0.625000000000	0.125000000000	Si
+0.625000000000	0.625000000000	0.625000000000	Si
+0.000000000000	0.500000000000	0.500000000000	Si
+0.500000000000	0.000000000000	0.500000000000	Ge
+0.500000000000	0.500000000000	0.000000000000	Si
+0.500000000000	0.500000000000	0.500000000000	Si
diff --git a/example-data/sige2/6/energy b/example-data/sige2/6/energy
new file mode 100755
index 0000000..4ca654d
--- /dev/null
+++ b/example-data/sige2/6/energy
@@ -0,0 +1 @@
+-15466.567374
\ No newline at end of file
diff --git a/example-data/sige2/6/str.out b/example-data/sige2/6/str.out
new file mode 100755
index 0000000..abed3d6
--- /dev/null
+++ b/example-data/sige2/6/str.out
@@ -0,0 +1,22 @@
+0.000000000000	5.516125000000	5.516125000000
+5.516125000000	0.000000000000	5.516125000000
+5.516125000000	5.516125000000	0.000000000000
+1.000000000000	0.000000000000	0.000000000000
+0.000000000000	1.000000000000	0.000000000000
+0.000000000000	0.000000000000	1.000000000000
+0.000000000000	0.000000000000	0.000000000000	Si
+0.500000000000	0.000000000000	0.000000000000	Si
+0.000000000000	0.500000000000	0.000000000000	Ge
+0.000000000000	0.000000000000	0.500000000000	Si
+0.125000000000	0.125000000000	0.125000000000	Ge
+0.125000000000	0.125000000000	0.625000000000	Ge
+0.125000000000	0.625000000000	0.125000000000	Ge
+0.625000000000	0.125000000000	0.125000000000	Si
+0.125000000000	0.625000000000	0.625000000000	Ge
+0.625000000000	0.125000000000	0.625000000000	Si
+0.625000000000	0.625000000000	0.125000000000	Si
+0.625000000000	0.625000000000	0.625000000000	Si
+0.000000000000	0.500000000000	0.500000000000	Si
+0.500000000000	0.000000000000	0.500000000000	Ge
+0.500000000000	0.500000000000	0.000000000000	Si
+0.500000000000	0.500000000000	0.500000000000	Si
diff --git a/example-data/sige2/7/energy b/example-data/sige2/7/energy
new file mode 100755
index 0000000..a1dc639
--- /dev/null
+++ b/example-data/sige2/7/energy
@@ -0,0 +1 @@
+-17273.6810299
\ No newline at end of file
diff --git a/example-data/sige2/7/str.out b/example-data/sige2/7/str.out
new file mode 100755
index 0000000..3410ce8
--- /dev/null
+++ b/example-data/sige2/7/str.out
@@ -0,0 +1,22 @@
+0.000000000000	5.530312500000	5.530312500000
+5.530312500000	0.000000000000	5.530312500000
+5.530312500000	5.530312500000	0.000000000000
+1.000000000000	0.000000000000	0.000000000000
+0.000000000000	1.000000000000	0.000000000000
+0.000000000000	0.000000000000	1.000000000000
+0.000000000000	0.000000000000	0.000000000000	Ge
+0.500000000000	0.000000000000	0.000000000000	Ge
+0.000000000000	0.500000000000	0.000000000000	Si
+0.000000000000	0.000000000000	0.500000000000	Ge
+0.125000000000	0.125000000000	0.125000000000	Si
+0.125000000000	0.125000000000	0.625000000000	Si
+0.125000000000	0.625000000000	0.125000000000	Ge
+0.625000000000	0.125000000000	0.125000000000	Si
+0.125000000000	0.625000000000	0.625000000000	Si
+0.625000000000	0.125000000000	0.625000000000	Si
+0.625000000000	0.625000000000	0.125000000000	Ge
+0.625000000000	0.625000000000	0.625000000000	Ge
+0.000000000000	0.500000000000	0.500000000000	Si
+0.500000000000	0.000000000000	0.500000000000	Ge
+0.500000000000	0.500000000000	0.000000000000	Si
+0.500000000000	0.500000000000	0.500000000000	Si
diff --git a/example-data/sige2/8/energy b/example-data/sige2/8/energy
new file mode 100755
index 0000000..fa8ed61
--- /dev/null
+++ b/example-data/sige2/8/energy
@@ -0,0 +1 @@
+-20887.9007056
\ No newline at end of file
diff --git a/example-data/sige2/8/str.out b/example-data/sige2/8/str.out
new file mode 100755
index 0000000..c064932
--- /dev/null
+++ b/example-data/sige2/8/str.out
@@ -0,0 +1,22 @@
+0.000000000000	5.558687500000	5.558687500000
+5.558687500000	0.000000000000	5.558687500000
+5.558687500000	5.558687500000	0.000000000000
+1.000000000000	0.000000000000	0.000000000000
+0.000000000000	1.000000000000	0.000000000000
+0.000000000000	0.000000000000	1.000000000000
+0.000000000000	0.000000000000	0.000000000000	Si
+0.500000000000	0.000000000000	0.000000000000	Si
+0.000000000000	0.500000000000	0.000000000000	Si
+0.000000000000	0.000000000000	0.500000000000	Ge
+0.125000000000	0.125000000000	0.125000000000	Ge
+0.125000000000	0.125000000000	0.625000000000	Ge
+0.125000000000	0.625000000000	0.125000000000	Ge
+0.625000000000	0.125000000000	0.125000000000	Ge
+0.125000000000	0.625000000000	0.625000000000	Ge
+0.625000000000	0.125000000000	0.625000000000	Ge
+0.625000000000	0.625000000000	0.125000000000	Ge
+0.625000000000	0.625000000000	0.625000000000	Ge
+0.000000000000	0.500000000000	0.500000000000	Si
+0.500000000000	0.000000000000	0.500000000000	Si
+0.500000000000	0.500000000000	0.000000000000	Si
+0.500000000000	0.500000000000	0.500000000000	Si
diff --git a/example-data/sige2/9/energy b/example-data/sige2/9/energy
new file mode 100755
index 0000000..89ad318
--- /dev/null
+++ b/example-data/sige2/9/energy
@@ -0,0 +1 @@
+-22695.0054625
\ No newline at end of file
diff --git a/example-data/sige2/9/str.out b/example-data/sige2/9/str.out
new file mode 100755
index 0000000..e41642f
--- /dev/null
+++ b/example-data/sige2/9/str.out
@@ -0,0 +1,22 @@
+0.000000000000	5.572875000000	5.572875000000
+5.572875000000	0.000000000000	5.572875000000
+5.572875000000	5.572875000000	0.000000000000
+1.000000000000	0.000000000000	0.000000000000
+0.000000000000	1.000000000000	0.000000000000
+0.000000000000	0.000000000000	1.000000000000
+0.000000000000	0.000000000000	0.000000000000	Si
+0.500000000000	0.000000000000	0.000000000000	Si
+0.000000000000	0.500000000000	0.000000000000	Ge
+0.000000000000	0.000000000000	0.500000000000	Si
+0.125000000000	0.125000000000	0.125000000000	Ge
+0.125000000000	0.125000000000	0.625000000000	Si
+0.125000000000	0.625000000000	0.125000000000	Si
+0.625000000000	0.125000000000	0.125000000000	Ge
+0.125000000000	0.625000000000	0.625000000000	Ge
+0.625000000000	0.125000000000	0.625000000000	Ge
+0.625000000000	0.625000000000	0.125000000000	Si
+0.625000000000	0.625000000000	0.625000000000	Ge
+0.000000000000	0.500000000000	0.500000000000	Ge
+0.500000000000	0.000000000000	0.500000000000	Ge
+0.500000000000	0.500000000000	0.000000000000	Ge
+0.500000000000	0.500000000000	0.500000000000	Ge
diff --git a/example-data/sige2/abi.dat b/example-data/sige2/abi.dat
new file mode 100755
index 0000000..440ab62
--- /dev/null
+++ b/example-data/sige2/abi.dat
@@ -0,0 +1,18 @@
+0.75	-0.00188364
+0.0625	-0.000548343
+0.125	-0.00105664
+0.1875	-0.00142838
+0.3125	-0.00203525
+0.375	-0.00223508
+0.4375	-0.00248982
+0.5625	-0.00252206
+0.625	-0.00222062
+0.6875	-0.0019871
+0.8125	-0.00130781
+0.875	-0.000932859
+0.9375	-0.000629711
+0.5	-0.00254822
+0.25	-0.00166373
+0.5	-0.00239359
+0.75	-0.0016638
+0.25	-0.00181605
diff --git a/example-data/sige2/allcorr.out b/example-data/sige2/allcorr.out
new file mode 100755
index 0000000..c9e19b8
--- /dev/null
+++ b/example-data/sige2/allcorr.out
@@ -0,0 +1,18 @@
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+1.000000000000	-0.625000000000	0.375000000000	0.333333333333	0.375000000000	-0.208333333333	-0.125000000000	-0.125000000000	-0.166666666667	-0.208333333333	-0.208333333333	
+1.000000000000	-0.375000000000	0.125000000000	0.000000000000	0.125000000000	0.041666666667	0.125000000000	0.125000000000	0.000000000000	0.041666666667	0.041666666667	
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+1.000000000000	-0.125000000000	-0.375000000000	0.000000000000	0.375000000000	0.125000000000	0.000000000000	0.000000000000	0.000000000000	-0.125000000000	-0.125000000000	
+1.000000000000	0.125000000000	-0.750000000000	0.750000000000	-0.750000000000	-0.125000000000	0.375000000000	0.375000000000	-0.125000000000	-0.125000000000	-0.125000000000	
+1.000000000000	0.250000000000	0.000000000000	-0.083333333333	0.125000000000	0.000000000000	-0.125000000000	-0.125000000000	-0.083333333333	0.083333333333	0.083333333333	
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+1.000000000000	0.000000000000	-0.500000000000	0.166666666667	0.000000000000	0.000000000000	0.000000000000	0.000000000000	0.000000000000	0.000000000000	0.000000000000	
+1.000000000000	-0.500000000000	0.375000000000	0.250000000000	0.000000000000	-0.250000000000	-0.125000000000	-0.125000000000	-0.125000000000	0.250000000000	0.250000000000	
+1.000000000000	0.000000000000	0.000000000000	-0.250000000000	0.000000000000	0.083333333333	0.000000000000	0.000000000000	-0.083333333333	0.083333333333	0.083333333333	
+1.000000000000	0.500000000000	0.250000000000	0.000000000000	0.250000000000	0.000000000000	-0.500000000000	-0.500000000000	0.000000000000	0.000000000000	0.000000000000	
+1.000000000000	-0.500000000000	0.250000000000	0.000000000000	0.250000000000	0.000000000000	0.500000000000	0.500000000000	0.000000000000	0.000000000000	0.000000000000	
diff --git a/example-data/sige2/allenergy.out b/example-data/sige2/allenergy.out
new file mode 100755
index 0000000..fd176cc
--- /dev/null
+++ b/example-data/sige2/allenergy.out
@@ -0,0 +1,18 @@
+-0.00188363765642
+-0.000548343398464
+-0.00105663679687
+-0.00142838019542
+-0.00203524574215
+-0.0022350785157
+-0.00248982378912
+-0.00252205808602
+-0.00222061585941
+-0.00198709863298
+-0.00130781417965
+-0.000932859453314
+-0.000629710976682
+-0.00254821906265
+-0.00166373171885
+-0.00239358781255
+-0.00166380015639
+-0.00181605046885
diff --git a/example-data/sige2/atoms.xsf b/example-data/sige2/atoms.xsf
new file mode 100755
index 0000000..72df89d
--- /dev/null
+++ b/example-data/sige2/atoms.xsf
@@ -0,0 +1,23 @@
+CRYSTAL
+PRIMVEC
+ 0.00000000000000 5.45937500000000 5.45937500000000
+ 5.45937500000000 0.00000000000000 5.45937500000000
+ 5.45937500000000 5.45937500000000 0.00000000000000
+PRIMCOORD
+ 16 1
+ 14     0.00000000000000     0.00000000000000     0.00000000000000
+ 14     0.00000000000000     2.72968750000000     2.72968750000000
+ 14     2.72968750000000     0.00000000000000     2.72968750000000
+ 14     2.72968750000000     2.72968750000000     0.00000000000000
+ 32     1.36484375000000     1.36484375000000     1.36484375000000
+ 14     4.09453125000000     4.09453125000000     1.36484375000000
+ 14     4.09453125000000     1.36484375000000     4.09453125000000
+ 14     1.36484375000000     4.09453125000000     4.09453125000000
+ 14     6.82421875000000     4.09453125000000     4.09453125000000
+ 14     4.09453125000000     6.82421875000000     4.09453125000000
+ 14     4.09453125000000     4.09453125000000     6.82421875000000
+ 32     6.82421875000000     6.82421875000000     6.82421875000000
+ 14     5.45937500000000     2.72968750000000     2.72968750000000
+ 14     2.72968750000000     5.45937500000000     2.72968750000000
+ 14     2.72968750000000     2.72968750000000     5.45937500000000
+ 14     5.45937500000000     5.45937500000000     5.45937500000000
diff --git a/example-data/sige2/atomstolattice.log b/example-data/sige2/atomstolattice.log
new file mode 100644
index 0000000..a0641e2
--- /dev/null
+++ b/example-data/sige2/atomstolattice.log
@@ -0,0 +1,17 @@
+16
+4 1 0.000000000000
+0 14 0.000000000000
+1 12 0.000000000000
+2 10 0.000000000000
+3 6 0.000000000000
+8 13 0.000000000000
+9 11 0.000000000000
+10 7 0.000000000000
+11 15 0.000000000000
+15 0 0.000000000000
+6 5 0.000000000000
+7 3 0.000000000000
+5 9 0.000000000000
+14 8 0.000000000000
+12 2 0.000000000000
+13 4 0.000000000000
diff --git a/example-data/sige2/clusters.out b/example-data/sige2/clusters.out
new file mode 100755
index 0000000..db2b1e8
--- /dev/null
+++ b/example-data/sige2/clusters.out
@@ -0,0 +1,69 @@
+1
+0.000000000000
+0
+
+2
+0.000000000000
+1
+0.500000000000 0.500000000000 0.500000000000 0 0
+
+4
+2.359919225313
+2
+0.500000000000 0.500000000000 0.500000000000 0 0
+0.625000000000 0.625000000000 0.625000000000 0 0
+
+12
+3.853731957467
+2
+0.125000000000 0.125000000000 0.125000000000 0 0
+0.125000000000 0.125000000000 -0.375000000000 0 0
+
+12
+4.518901276859
+2
+0.125000000000 0.125000000000 0.125000000000 0 0
+0.500000000000 -0.000000000000 -0.500000000000 0 0
+
+12
+3.853731957467
+3
+0.125000000000 0.125000000000 0.125000000000 0 0
+0.000000000000 0.000000000000 0.000000000000 0 0
+0.125000000000 0.125000000000 -0.375000000000 0 0
+
+8
+3.853731957467
+3
+0.125000000000 0.125000000000 0.125000000000 0 0
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+0.125000000000 0.125000000000 -0.375000000000 0 0
+
+8
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+3
+0.125000000000 0.125000000000 0.125000000000 0 0
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+
+48
+4.518901276859
+3
+0.125000000000 0.125000000000 0.125000000000 0 0
+0.000000000000 0.000000000000 0.000000000000 0 0
+0.500000000000 -0.000000000000 -0.500000000000 0 0
+
+24
+4.518901276859
+3
+0.125000000000 0.125000000000 0.125000000000 0 0
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+0.500000000000 -0.000000000000 -0.500000000000 0 0
+
+12
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+0.125000000000 0.625000000000 -0.375000000000 0 0
+0.500000000000 -0.000000000000 -0.500000000000 0 0
+
diff --git a/example-data/sige2/config.py b/example-data/sige2/config.py
new file mode 100755
index 0000000..f1294ad
--- /dev/null
+++ b/example-data/sige2/config.py
@@ -0,0 +1,33 @@
+# ab-initio
+CALCULATOR = "exciting"
+EXCITINGBIN = "/home/tutorials/exciting/bin"
+ENERGY_UNITS = "Ha"
+
+# crystal
+PAR_LAT_FILE = "lat.in"
+MET_LAT_FILE = "lat.in.met"
+VEGARDS_LAW = True
+
+CELL_PAR_0 = [[0.0000, 5.4310, 5.4310],
+              [5.4310, 0.0000, 5.4310],
+              [5.4310, 5.4310, 0.0000]]
+
+CELL_PAR_1 = [[0.0000, 5.6580, 5.6580],
+              [5.6580, 0.0000, 5.6580],
+              [5.6580, 5.6580, 0.0000]]
+
+
+# cluster expansion
+ENERGY_CE = "mixingPerSite"
+#ENERGY_CE = "total"
+MAX_RADIUS = 5.0
+MAX_POINTS = 4  
+
+E0 = -4623.87413289
+E1 = -33537.6274125
+
+
+# Ground-state search
+TEMP = 1000 # temperature [K] for the Metropolis sampling
+MAX_N_CONF = 300 # number of configuratons to sample after the last LND structure was found
+
diff --git a/example-data/sige2/corrdump.log b/example-data/sige2/corrdump.log
new file mode 100644
index 0000000..f5608e0
--- /dev/null
+++ b/example-data/sige2/corrdump.log
@@ -0,0 +1,21 @@
+strain=
+0.993121042322 0.000000000000 0.000000000000 
+0.000000000000 0.993121042322 0.000000000000 
+0.000000000000 0.000000000000 0.993121042322 
+
+Ge atom at 0.125000000000 0.125000000000 0.125000000000 mapped onto lattice site at 0.125000000000 0.125000000000 0.125000000000 distance= 0.000000000000
+Ge atom at 1.000000000000 1.000000000000 1.000000000000 mapped onto lattice site at 1.000000000000 1.000000000000 1.000000000000 distance= 0.000000000000
+Si atom at 0.500000000000 1.000000000000 1.000000000000 mapped onto lattice site at 0.500000000000 1.000000000000 1.000000000000 distance= 0.000000000000
+Si atom at 1.000000000000 0.500000000000 1.000000000000 mapped onto lattice site at 1.000000000000 0.500000000000 1.000000000000 distance= 0.000000000000
+Si atom at 1.000000000000 1.000000000000 0.500000000000 mapped onto lattice site at 1.000000000000 1.000000000000 0.500000000000 distance= 0.000000000000
+Si atom at 0.125000000000 0.625000000000 0.625000000000 mapped onto lattice site at 0.125000000000 0.625000000000 0.625000000000 distance= 0.000000000000
+Si atom at 0.625000000000 0.125000000000 0.625000000000 mapped onto lattice site at 0.625000000000 0.125000000000 0.625000000000 distance= 0.000000000000
+Si atom at 0.625000000000 0.625000000000 0.125000000000 mapped onto lattice site at 0.625000000000 0.625000000000 0.125000000000 distance= 0.000000000000
+Ge atom at 0.625000000000 0.625000000000 0.625000000000 mapped onto lattice site at 0.625000000000 0.625000000000 0.625000000000 distance= 0.000000000000
+Ge atom at 0.500000000000 0.500000000000 0.500000000000 mapped onto lattice site at 0.500000000000 0.500000000000 0.500000000000 distance= 0.000000000000
+Si atom at 0.125000000000 0.625000000000 0.125000000000 mapped onto lattice site at 0.125000000000 0.625000000000 0.125000000000 distance= 0.000000000000
+Si atom at 0.625000000000 0.125000000000 0.125000000000 mapped onto lattice site at 0.625000000000 0.125000000000 0.125000000000 distance= 0.000000000000
+Si atom at 0.125000000000 0.125000000000 0.625000000000 mapped onto lattice site at 0.125000000000 0.125000000000 0.625000000000 distance= 0.000000000000
+Si atom at 0.500000000000 0.500000000000 1.000000000000 mapped onto lattice site at 0.500000000000 0.500000000000 1.000000000000 distance= 0.000000000000
+Si atom at 1.000000000000 0.500000000000 0.500000000000 mapped onto lattice site at 1.000000000000 0.500000000000 0.500000000000 distance= 0.000000000000
+Si atom at 0.500000000000 1.000000000000 0.500000000000 mapped onto lattice site at 0.500000000000 1.000000000000 0.500000000000 distance= 0.000000000000
diff --git a/example-data/sige2/ece.dat b/example-data/sige2/ece.dat
new file mode 100755
index 0000000..f443f27
--- /dev/null
+++ b/example-data/sige2/ece.dat
@@ -0,0 +1,18 @@
+0.75	-0.00186361
+0.0625	-0.000589423
+0.125	-0.00108791
+0.1875	-0.00142138
+0.3125	-0.00201775
+0.375	-0.0021786
+0.4375	-0.00246155
+0.5625	-0.00254402
+0.625	-0.00218765
+0.6875	-0.00198126
+0.8125	-0.00136058
+0.875	-0.000981573
+0.9375	-0.000504293
+0.5	-0.00255568
+0.25	-0.00158986
+0.5	-0.00237243
+0.75	-0.00180824
+0.25	-0.00185689
diff --git a/example-data/sige2/energy.eci b/example-data/sige2/energy.eci
new file mode 100755
index 0000000..a3d7e2a
--- /dev/null
+++ b/example-data/sige2/energy.eci
@@ -0,0 +1,11 @@
+-0.002166441514498
+0.000024322845195
+0.000263280336765
+0.000068662272477
+0.000023531336357
+0.000000000000000
+0.000000000000000
+0.000000000000000
+0.000000000000000
+0.000000000000000
+0.000000000000000
diff --git a/example-data/sige2/energy.eci.out b/example-data/sige2/energy.eci.out
new file mode 100755
index 0000000..00a418a
--- /dev/null
+++ b/example-data/sige2/energy.eci.out
@@ -0,0 +1,5 @@
+1	-0.001966293967998	0.000043520082552	0.000366418083862	0.000000000000000	0.000000000000000	0.000000000000000	0.000000000000000	0.000000000000000	0.000000000000000	0.000000000000000	0.000000000000000
+2	-0.002126061863397	0.000030489728474	0.000312519119416	0.000068013935805	0.000000000000000	0.000000000000000	0.000000000000000	0.000000000000000	0.000000000000000	0.000000000000000	0.000000000000000
+3	-0.002166441514498	0.000024322845195	0.000263280336765	0.000068662272477	0.000023531336357	0.000000000000000	0.000000000000000	0.000000000000000	0.000000000000000	0.000000000000000	0.000000000000000
+4	-0.002126605172504	0.000044037544551	0.000308330159536	0.000070207474243	-0.000000181138273	-0.000007092111389	-0.000007092111389	0.000000000000000	0.000000000000000	0.000000000000000	0.000000000000000
+5	-0.002124323206848	0.000083780907737	0.000294553140343	0.000061701181839	0.000013690238068	-0.000014727804435	0.000000847968920	0.000000847968863	0.000007031969775	-0.000009182027403	-0.000018364054654
diff --git a/example-data/sige2/energy.eci.tmp b/example-data/sige2/energy.eci.tmp
new file mode 100755
index 0000000..6da7d49
--- /dev/null
+++ b/example-data/sige2/energy.eci.tmp
@@ -0,0 +1,12 @@
+3
+-0.002166441514498
+0.000024322845195
+0.000263280336765
+0.000068662272477
+0.000023531336357
+0.000000000000000
+0.000000000000000
+0.000000000000000
+0.000000000000000
+0.000000000000000
+0.000000000000000
diff --git a/example-data/sige2/info_opt.out b/example-data/sige2/info_opt.out
new file mode 100755
index 0000000..36497ff
--- /dev/null
+++ b/example-data/sige2/info_opt.out
@@ -0,0 +1,5 @@
+1	0.000326482344	0.000824339124	7.000000000000	0.000299216595	0.000293444287	0.000358762725	0.000249088287	2	2.359919225313	3
+2	0.000124046347	0.000288776031	7.000000000000	0.000130335713	0.000122347720	0.000122506124	0.000082625566	2	3.853731957467	4
+3	0.000093329104	0.000224048277	12.000000000000	0.000095893336	0.000105278356	0.000108406983	0.000056956874	2	4.518901276859	5
+4	0.000131713865	0.000274961105	7.000000000000	0.000121595653	0.000122328872	0.000156710543	0.000075580006	3	3.853731957467	7
+5	0.000099011391	0.000228221637	0.000000000000	0.000094955292	0.000101798507	0.000109090810	0.000035393105	3	4.518901276859	11
diff --git a/example-data/sige2/lat.in b/example-data/sige2/lat.in
new file mode 100755
index 0000000..f5b7dff
--- /dev/null
+++ b/example-data/sige2/lat.in
@@ -0,0 +1,8 @@
+0.00 5.45 5.45
+5.45 0.00 5.45
+5.45 5.45 0.00
+0.5 0.0 0.0
+0.0 0.5 0.0
+0.0 0.0 0.5
+0.00000000 0.00000000 0.00000000 Si,Ge
+0.12500000 0.12500000 0.12500000 Si,Ge
diff --git a/example-data/sige2/lat.in.met b/example-data/sige2/lat.in.met
new file mode 100755
index 0000000..ce51c93
--- /dev/null
+++ b/example-data/sige2/lat.in.met
@@ -0,0 +1,22 @@
+0.00 5.45 5.45
+5.45 0.00 5.45
+5.45 5.45 0.00
+1.0 0.0 0.0
+0.0 1.0 0.0
+0.0 0.0 1.0
+0.00000000 0.00000000 0.00000000 Si,Ge
+0.50000000 0.00000000 0.00000000 Si,Ge
+0.00000000 0.50000000 0.00000000 Si,Ge
+0.00000000 0.00000000 0.50000000 Si,Ge
+0.12500000 0.12500000 0.12500000 Si,Ge
+0.12500000 0.12500000 0.62500000 Si,Ge
+0.12500000 0.62500000 0.12500000 Si,Ge
+0.62500000 0.12500000 0.12500000 Si,Ge
+0.12500000 0.62500000 0.62500000 Si,Ge
+0.62500000 0.12500000 0.62500000 Si,Ge
+0.62500000 0.62500000 0.12500000 Si,Ge
+0.62500000 0.62500000 0.62500000 Si,Ge
+0.00000000 0.50000000 0.50000000 Si,Ge
+0.50000000 0.00000000 0.50000000 Si,Ge
+0.50000000 0.50000000 0.00000000 Si,Ge
+0.50000000 0.50000000 0.50000000 Si,Ge
diff --git a/example-data/sige2/metropolis.log b/example-data/sige2/metropolis.log
new file mode 100755
index 0000000..17f06c4
--- /dev/null
+++ b/example-data/sige2/metropolis.log
@@ -0,0 +1,3014 @@
+0.062500000000	-0.000589423004 	 existing_structure
+0.062500000000	-0.000589423004 	 new_random_structure
+0.062500000000	-0.000589423004 	 new_random_structure
+0.062500000000	-0.000589423004 	 new_random_structure
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diff --git a/example-data/sige2/plot_gs_search.gp b/example-data/sige2/plot_gs_search.gp
new file mode 100755
index 0000000..b5f9b28
--- /dev/null
+++ b/example-data/sige2/plot_gs_search.gp
@@ -0,0 +1,15 @@
+set terminal png
+set output "gs_search.png" 
+set format y "%2.1e"
+set ylabel "Energy [Ha]"
+set xlabel "Composition x"
+set label "Si" at graph -0.01,-0.12 
+set label "Ge" at graph 0.98,-0.12 
+set border linewidth 1.5
+set style line 1 linecolor rgb '#0060ad' linetype 1 linewidth 2
+set style line 2 linecolor rgb '#dd181f' linetype 1 linewidth 2
+set grid ytics lc rgb "#333333" lw 1 lt 0
+set grid xtics lc rgb "#333333" lw 1 lt 0
+plot "metropolis.log" w p pointtype 7 ps 0.7 lc rgb "red" title "GS search",\
+"abi.dat" w p pointtype 6 ps 2 lc rgb "blue" title "Ab-initio",\
+"ece.dat" u 1:2 w p pointtype 7 ps 1.4 lc rgb "blue" title "Predicted"
\ No newline at end of file
diff --git a/example-data/sige2/plot_optimization.pdf b/example-data/sige2/plot_optimization.pdf
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diff --git a/example-data/sige2/plot_optimize_clusters.gp b/example-data/sige2/plot_optimize_clusters.gp
new file mode 100755
index 0000000..5e889c2
--- /dev/null
+++ b/example-data/sige2/plot_optimize_clusters.gp
@@ -0,0 +1,12 @@
+set terminal png
+set output "optimize_clusters.png" 
+set format y "%2.1e"
+set ylabel "Energy [Ha]"
+set xlabel "Number of clusters"
+set border linewidth 1.5
+set style line 1 linecolor rgb '#0060ad' linetype 1 linewidth 2
+set style line 2 linecolor rgb '#dd181f' linetype 1 linewidth 2
+set grid ytics lc rgb "#333333" lw 1 lt 0
+set grid xtics lc rgb "#333333" lw 1 lt 0
+plot "info_opt.out" u 11:2 w lp pointtype 6 ps 2 lc rgb "red" title "CV score",\
+"info_opt.out" u 11:8 w lp pointtype 7 ps 1.4 lc rgb "blue" title "RMSE"
\ No newline at end of file
diff --git a/example-data/sige2/struc.png b/example-data/sige2/struc.png
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-- 
GitLab