diff --git a/materials/BN-[Hexagonal_Boron_Nitride]-HEX_[P6%2Fmmm]_2D_[Monolayer]-[2dm-4991].json b/materials/BN-[Hexagonal_Boron_Nitride]-HEX_[P6%2Fmmm]_2D_[Monolayer]-[2dm-4991].json new file mode 100644 index 0000000..aa80f3e --- /dev/null +++ b/materials/BN-[Hexagonal_Boron_Nitride]-HEX_[P6%2Fmmm]_2D_[Monolayer]-[2dm-4991].json @@ -0,0 +1,56 @@ +{ + "name": "BN, Hexagonal Boron Nitride, HEX (P6/mmm) 2D (Monolayer), 2dm-4991", + "lattice": { + "type": "HEX", + "a": 2.508995, + "b": 2.5089957627146364, + "c": 20.0, + "alpha": 90.0, + "beta": 90.0, + "gamma": 120.00000312847749, + "units": { + "length": "angstrom", + "angle": "degree" + } + }, + "basis": { + "units": "crystal", + "elements": [ + { + "id": 1, + "value": "B" + }, + { + "id": 2, + "value": "N" + } + ], + "coordinates": [ + { + "id": 1, + "value": [ + 0.0, + 0.0, + 0.5 + ] + }, + { + "id": 2, + "value": [ + 0.333333, + 0.666667, + 0.5 + ] + } + ] + }, + "external": { + "external": { + "id": "2dm-4991", + "source": "2dmatpedia", + "doi": "10.1038/s41597-019-0097-3", + "url": "http://www.2dmatpedia.org/2dmaterials/doc/2dm-4991/", + "origin": true + } + } +} diff --git a/materials/C-[Graphene]-HEX_[P6%2Fmmm]_2D_[Monolayer]-[2dm-3993].json b/materials/C-[Graphene]-HEX_[P6%2Fmmm]_2D_[Monolayer]-[2dm-3993].json new file mode 100644 index 0000000..1605417 --- /dev/null +++ b/materials/C-[Graphene]-HEX_[P6%2Fmmm]_2D_[Monolayer]-[2dm-3993].json @@ -0,0 +1 @@ +{"name": "C, Graphene, HEX (P6/mmm) 2D (Monolayer), 2dm-3993", "lattice": {"type": "HEX", "a": 2.464955, "b": 2.4649555538143075, "c": 19.996729, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000598781763, "units": {"length": "angstrom", "angle": "degree"}}, "basis": {"units": "crystal", "elements": [{"id": 1, "value": "C"}, {"id": 2, "value": "C"}], "coordinates": [{"id": 1, "value": [0.333333, 0.666667, 0.5]}, {"id": 2, "value": [0.666667, 0.333333, 0.5]}]}, "external": {"external": {"id": "2dm-3993", "source": "2dmatpedia", "doi": "10.1038/s41597-019-0097-3", "url": "http://www.2dmatpedia.org/2dmaterials/doc/2dm-3993/", "origin": true}}} \ No newline at end of file diff --git a/materials/sources/manifest.yml b/materials/sources/manifest.yml index ecf322a..1387d06 100644 --- a/materials/sources/manifest.yml +++ b/materials/sources/manifest.yml @@ -9,6 +9,7 @@ sources: source: 2dmatpedia doi: 10.1038/s41597-019-0097-3 url: http://www.2dmatpedia.org/2dmaterials/doc/2dm-3993/ + - filename: 2dm-4991.poscar common_name: Hexagonal Boron Nitride lattice_type: HEX