From 275eadd022c23a615707594acf0b693463a9628a Mon Sep 17 00:00:00 2001 From: Timur Bazhirov Date: Fri, 13 Sep 2024 17:05:07 -0700 Subject: [PATCH 1/2] feat: add BCC Fe draft --- materials/sources/draft-Fe-BCC.poscar | 12 ++++++++++++ 1 file changed, 12 insertions(+) create mode 100644 materials/sources/draft-Fe-BCC.poscar diff --git a/materials/sources/draft-Fe-BCC.poscar b/materials/sources/draft-Fe-BCC.poscar new file mode 100644 index 00000000..42b962ff --- /dev/null +++ b/materials/sources/draft-Fe-BCC.poscar @@ -0,0 +1,12 @@ +Fe4 +1.0 + 3.645700 0.000000 0.000000 + 0.000000 3.645700 0.000000 + 0.000000 0.000000 3.645700 +Fe +4 +direct + 0.000000 0.000000 0.000000 Fe + 0.000000 0.500000 0.500000 Fe + 0.500000 0.000000 0.500000 Fe + 0.500000 0.500000 0.000000 Fe From db60bed85f18da77a9edcd5d218a1d1874ce19d0 Mon Sep 17 00:00:00 2001 From: Timur Bazhirov Date: Fri, 13 Sep 2024 17:05:20 -0700 Subject: [PATCH 2/2] feat: add FeSe --- materials/sources/draft-FeSe-Layer.poscar | 12 ++++++++++++ 1 file changed, 12 insertions(+) create mode 100644 materials/sources/draft-FeSe-Layer.poscar diff --git a/materials/sources/draft-FeSe-Layer.poscar b/materials/sources/draft-FeSe-Layer.poscar new file mode 100644 index 00000000..5961c5c1 --- /dev/null +++ b/materials/sources/draft-FeSe-Layer.poscar @@ -0,0 +1,12 @@ +FeSe +1.0 + 3.867000000 0.000000000 0.000000000 + 0.000000000 3.867000000 0.000000000 + 0.000000000 0.000000000 5.120000000 +Fe Se +2 2 +direct + 0.250000000 0.000000000 0.311046000 Fe + 0.750000000 0.000000000 0.063046000 Fe + 0.750000000 0.500000000 0.437046000 Se + 0.250000000 0.500000000 0.937046000 Se