update: add TiN

Exabyte-io · Oct 26, 2024 · 031ad07 · 031ad07
1 parent cd739a0
commit 031ad07
Show file tree

Hide file tree

Showing 2 changed files with 27 additions and 0 deletions.
diff --git a/materials/sources/manifest.yml b/materials/sources/manifest.yml
@@ -317,3 +317,14 @@ sources:
     source: Materials Project
     doi: 10.17188/1202679
     url: https://next-gen.materialsproject.org/materials/mp-2858
+
+  - filename: mp-492.poscar
+    common_name: Titanium Nitride
+    lattice_type: FCC
+    space_group: Fm-3m
+    dimensionality: 3D
+    form_factor: Bulk
+    source_id: mp-492
+    source: Materials Project
+    doi:
+    url: https://next-gen.materialsproject.org/materials/mp-492
diff --git a/materials/sources/mp-492.poscar b/materials/sources/mp-492.poscar
@@ -0,0 +1,16 @@
+Ti4 N4
+1.0
+   4.2412469017953978    0.0000000000000000    0.0000000000000003
+   0.0000000000000007    4.2412469017953978    0.0000000000000003
+   0.0000000000000000    0.0000000000000000    4.2412469017953978
+Ti N
+4 4
+direct
+   0.0000000000000000    0.0000000000000000    0.0000000000000000 Ti3+
+   0.0000000000000000    0.5000000000000000    0.5000000000000000 Ti3+
+   0.5000000000000000    0.0000000000000000    0.5000000000000000 Ti3+
+   0.5000000000000000    0.5000000000000000    0.0000000000000000 Ti3+
+   0.0000000000000000    0.5000000000000000    0.0000000000000000 N3-
+   0.0000000000000000    0.0000000000000000    0.5000000000000000 N3-
+   0.5000000000000000    0.5000000000000000    0.5000000000000000 N3-
+   0.5000000000000000    0.0000000000000000    0.0000000000000000 N3-