Merge pull request #19 from Exabyte-io/fix/sof-7539

add si 100

.pre-commit-config.yaml

@@ -31,7 +31,7 @@ repos:
   - repo: local
     hooks:
       - id: lint-staged
-        exclude: "^dist/|*json"
+        exclude: "^dist/"
         name: lint-staged
         language: node
         entry: npx lint-staged

materials/Si-[Silicon_(100)_surface]-TRI_[P1]_2D_[Surface]-[mavrl-si-100].json

@@ -0,0 +1 @@
+{"name": "Si, Silicon (100) surface, TRI (P1) 2D (Surface), mavrl-si-100", "lattice": {"type": "TET", "a": 3.866975, "b": 3.866975, "c": 21.874912, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "units": {"length": "angstrom", "angle": "degree"}}, "basis": {"units": "crystal", "elements": [{"id": 0, "value": "Si"}, {"id": 1, "value": "Si"}, {"id": 2, "value": "Si"}, {"id": 3, "value": "Si"}, {"id": 4, "value": "Si"}, {"id": 5, "value": "Si"}, {"id": 6, "value": "Si"}, {"id": 7, "value": "Si"}], "coordinates": [{"id": 0, "value": [0.0, 0.0, 0.999183]}, {"id": 1, "value": [0.0, 0.5, 0.81265]}, {"id": 2, "value": [0.5, 0.5, 0.874754]}, {"id": 3, "value": [0.5, 0.0, 0.937279]}, {"id": 4, "value": [0.0, 0.0, 0.74985]}, {"id": 5, "value": [0.0, 0.5, 0.563317]}, {"id": 6, "value": [0.5, 0.5, 0.625221]}, {"id": 7, "value": [0.5, 0.0, 0.687746]}]}, "external": {"id": "mavrl-si-100", "source": "Materials Virtual Lab", "doi": "10.1038/sdata.2016.80", "url": "https://crystalium.materialsvirtuallab.org/", "origin": true}, "isNonPeriodic": false}

materials/categories.yml

@@ -246,23 +246,20 @@ entities:
       - bulk
       - insulator
       - non-magnetic
-
   - filename: Pt-[Platinum]-FCC_[Fm-3m]_3D_[Bulk]-[mp-126].json
     categories:
       - 3D
       - bulk
       - metal
       - non-magnetic
       - catalysis
-
   - filename: SrTiO3-[Strontium_Titanate]-CUB_[Pm-3m]_3D_[Bulk]-[mp-5229].json
     categories:
       - 3D
       - bulk
       - insulator
       - non-magnetic
       - oxide
-
   - filename: SiO2-[Cristobalite]-TET_[I-42d]_3D_[Bulk]-[mp-546794].json
     categories:
       - 3D
@@ -277,3 +274,9 @@ entities:
       - layer
       - semiconductor
       - non-magnetic
+  - filename: Si-[Silicon_(100)_surface]-TRI_[P1]_2D_[Surface]-[mavrl-si-100].json
+    categories:
+      - 2D
+      - layer
+      - semiconductor
+      - non-magnetic

materials/sources/manifest.yml

@@ -383,3 +383,14 @@ sources:
     source: Materials Virtual Lab
     doi: 10.1038/sdata.2016.80
     url: https://crystalium.materialsvirtuallab.org/
+
+  - filename: mavrl-si-100.poscar
+    common_name: Silicon (100) surface
+    lattice_type: TRI
+    space_group: P1
+    dimensionality: 2D
+    form_factor: Surface
+    source_id: mavrl-si-100
+    source: Materials Virtual Lab
+    doi: 10.1038/sdata.2016.80
+    url: https://crystalium.materialsvirtuallab.org/

materials/sources/mavrl-si-100-r.poscar

@@ -1,4 +1,4 @@
-Si polymorph #0 (mp-149, Fd3m, Ehull=0.000 eV/atom) (100)*
+Si polymorph #0 (mp-149, Fd3m, Ehull=0.000 eV/atom) surface (100)*
 1.0000
     7.733949     0.000000     0.000000
     0.000000     3.866975     0.000000

materials/sources/mavrl-si-100.poscar

@@ -0,0 +1,16 @@
+Si polymorph #0 (mp-149, Fd3m, Ehull=0.000 eV/atom) surface (100)
+1.0000
+    3.866975     0.000000     0.000000
+    0.000000     3.866975     0.000000
+    0.000000     0.000000    21.874912
+  Si
+   8
+Direct
+    0.000000     0.000000     0.999183
+    0.000000     0.500000     0.812650
+    0.500000     0.500000     0.874754
+    0.500000     0.000000     0.937279
+    0.000000     0.000000     0.749850
+    0.000000     0.500000     0.563317
+    0.500000     0.500000     0.625221
+    0.500000     0.000000     0.687746