diff --git a/materials/Pt-[Platinum]-FCC_[Fm-3m]_3D_[Bulk]-[mp-126].json b/materials/Pt-[Platinum]-FCC_[Fm-3m]_3D_[Bulk]-[mp-126].json new file mode 100644 index 0000000..48df0fa --- /dev/null +++ b/materials/Pt-[Platinum]-FCC_[Fm-3m]_3D_[Bulk]-[mp-126].json @@ -0,0 +1 @@ +{"name": "Pt, Platinum, FCC (Fm-3m) 3D (Bulk), mp-126", "lattice": {"type": "CUB", "a": 3.94315, "b": 3.94315, "c": 3.94315, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "units": {"length": "angstrom", "angle": "degree"}}, "basis": {"units": "crystal", "elements": [{"id": 0, "value": "Pt"}, {"id": 1, "value": "Pt"}, {"id": 2, "value": "Pt"}, {"id": 3, "value": "Pt"}], "coordinates": [{"id": 0, "value": [0.0, 0.0, 0.0]}, {"id": 1, "value": [0.0, 0.5, 0.5]}, {"id": 2, "value": [0.5, 0.0, 0.5]}, {"id": 3, "value": [0.5, 0.5, 0.0]}]}, "external": {"id": "mp-126", "source": "Materials Project", "doi": "10.17188/1204433", "url": "https://next-gen.materialsproject.org/materials/mp-126", "origin": true}, "isNonPeriodic": false} diff --git a/materials/Si-[Silicon_(100)_surface_(reconstructed)]-TRI_[P1]_2D_[Surface]-[mavrl-si-100-r].json b/materials/Si-[Silicon_(100)_surface_(reconstructed)]-TRI_[P1]_2D_[Surface]-[mavrl-si-100-r].json new file mode 100644 index 0000000..a3e6a7f --- /dev/null +++ b/materials/Si-[Silicon_(100)_surface_(reconstructed)]-TRI_[P1]_2D_[Surface]-[mavrl-si-100-r].json @@ -0,0 +1 @@ +{"name": "Si, Silicon (100) surface (reconstructed), TRI (P1) 2D (Surface), mavrl-si-100-r", "lattice": {"type": "ORC", "a": 7.733949, "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"}, {"id": 8, "value": "Si"}, {"id": 9, "value": "Si"}, {"id": 10, "value": "Si"}, {"id": 11, 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"url": "https://crystalium.materialsvirtuallab.org/", "origin": true}, "isNonPeriodic": false} diff --git a/materials/SiO2-[Cristobalite]-TET_[I-42d]_3D_[Bulk]-[mp-546794].json b/materials/SiO2-[Cristobalite]-TET_[I-42d]_3D_[Bulk]-[mp-546794].json new file mode 100644 index 0000000..a2bbf98 --- /dev/null +++ b/materials/SiO2-[Cristobalite]-TET_[I-42d]_3D_[Bulk]-[mp-546794].json @@ -0,0 +1 @@ +{"name": "SiO2, Cristobalite, TET (I-42d) 3D (Bulk), mp-546794", "lattice": {"type": "TET", "a": 4.954581, "b": 4.954581, "c": 7.311342, "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": "O"}, {"id": 5, "value": "O"}, {"id": 6, "value": "O"}, {"id": 7, "value": "O"}, {"id": 8, "value": "O"}, {"id": 9, "value": "O"}, {"id": 10, "value": "O"}, {"id": 11, "value": "O"}], "coordinates": 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b/materials/SrTiO3-[Strontium_Titanate]-CUB_[Pm-3m]_3D_[Bulk]-[mp-5229].json @@ -0,0 +1 @@ +{"name": "SrTiO3, Strontium Titanate, CUB (Pm-3m) 3D (Bulk), mp-5229", "lattice": {"type": "CUB", "a": 3.912701, "b": 3.912701, "c": 3.912701, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "units": {"length": "angstrom", "angle": "degree"}}, "basis": {"units": "crystal", "elements": [{"id": 0, "value": "Sr"}, {"id": 1, "value": "Ti"}, {"id": 2, "value": "O"}, {"id": 3, "value": "O"}, {"id": 4, "value": "O"}], "coordinates": [{"id": 0, "value": [0.0, 0.0, 0.0]}, {"id": 1, "value": [0.5, 0.5, 0.5]}, {"id": 2, "value": [0.5, 0.0, 0.5]}, {"id": 3, "value": [0.5, 0.5, 0.0]}, {"id": 4, "value": [0.0, 0.5, 0.5]}]}, "external": {"id": "mp-5229", "source": "Materials Project", "doi": "10.17188/1263154", "url": "https://next-gen.materialsproject.org/materials/mp-5229", "origin": true}, "isNonPeriodic": false} diff --git a/materials/categories.yml b/materials/categories.yml index ba3dd01..a65a8be 100644 --- a/materials/categories.yml +++ b/materials/categories.yml @@ -246,3 +246,34 @@ 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 + - bulk + - insulator + - non-magnetic + - oxide + - glass + - filename: Si-[Silicon_(100)_surface_(reconstructed)]-TRI_[P1]_2D_[Surface]-[mavrl-si-100-r].json + categories: + - 2D + - layer + - semiconductor + - non-magnetic diff --git a/materials/sources/manifest.yml b/materials/sources/manifest.yml index ebf83d5..e315688 100644 --- a/materials/sources/manifest.yml +++ b/materials/sources/manifest.yml @@ -339,3 +339,47 @@ sources: source: Materials Project doi: 10.1063/1.4812323 url: https://next-gen.materialsproject.org/materials/mp-66 + + - filename: mp-126.poscar + common_name: Platinum + lattice_type: FCC + space_group: Fm-3m + dimensionality: 3D + form_factor: Bulk + source_id: mp-126 + source: Materials Project + doi: 10.17188/1204433 + url: https://next-gen.materialsproject.org/materials/mp-126 + + - filename: mp-5229.poscar + common_name: Strontium Titanate + lattice_type: CUB + space_group: Pm-3m + dimensionality: 3D + form_factor: Bulk + source_id: mp-5229 + source: Materials Project + doi: 10.17188/1263154 + url: https://next-gen.materialsproject.org/materials/mp-5229 + + - filename: mp-546794.poscar + common_name: Cristobalite + lattice_type: TET + space_group: I-42d + dimensionality: 3D + form_factor: Bulk + source_id: mp-546794 + source: Materials Project + doi: 10.17188/1267252 + url: https://next-gen.materialsproject.org/materials/mp-546794 + + - filename: mavrl-si-100-r.poscar + common_name: Silicon (100) surface (reconstructed) + lattice_type: TRI + space_group: P1 + dimensionality: 2D + form_factor: Surface + source_id: mavrl-si-100-r + source: Materials Virtual Lab + doi: 10.1038/sdata.2016.80 + url: https://crystalium.materialsvirtuallab.org/ diff --git a/materials/sources/mavrl-si-100-r.poscar b/materials/sources/mavrl-si-100-r.poscar new file mode 100644 index 0000000..799bf3a --- /dev/null +++ b/materials/sources/mavrl-si-100-r.poscar @@ -0,0 +1,24 @@ +Si polymorph #0 (mp-149, Fd3m, Ehull=0.000 eV/atom) (100)* +1.0000 + 7.733949 0.000000 0.000000 + 0.000000 3.866975 0.000000 + 0.000000 0.000000 21.874912 + Si + 16 +Direct + 0.991208 0.000000 0.786609 + 0.508313 0.000000 0.775584 + 0.997425 0.500000 0.850596 + 0.498162 0.500000 0.836820 + 0.264643 0.500000 0.907008 + 0.736349 0.500000 0.909150 + 0.307094 0.000000 0.970707 + 0.592885 0.000000 0.941019 + 0.157115 0.000000 0.558981 + 0.442906 0.000000 0.529293 + 0.013651 0.500000 0.590850 + 0.485357 0.500000 0.592992 + 0.251838 0.500000 0.663180 + 0.752575 0.500000 0.649404 + 0.241687 0.000000 0.724416 + 0.758792 0.000000 0.713391 diff --git a/materials/sources/mp-126.poscar b/materials/sources/mp-126.poscar new file mode 100644 index 0000000..5660f61 --- /dev/null +++ b/materials/sources/mp-126.poscar @@ -0,0 +1,12 @@ +Pt4 +1.0 + 3.9431503618848782 0.0000000000000000 0.0000000000000002 + -0.0000000000000002 3.9431503618848782 0.0000000000000002 + 0.0000000000000000 0.0000000000000000 3.9431503618848782 +Pt +4 +direct + 0.0000000000000000 0.0000000000000000 0.0000000000000000 Pt0+ + 0.0000000000000000 0.5000000000000000 0.5000000000000000 Pt0+ + 0.5000000000000000 0.0000000000000000 0.5000000000000000 Pt0+ + 0.5000000000000000 0.5000000000000000 0.0000000000000000 Pt0+ diff --git a/materials/sources/mp-5229.poscar b/materials/sources/mp-5229.poscar new file mode 100644 index 0000000..3f79399 --- /dev/null +++ b/materials/sources/mp-5229.poscar @@ -0,0 +1,13 @@ +Sr1 Ti1 O3 +1.0 + 3.9127013100000001 0.0000000000000000 0.0000000000000002 + -0.0000000000000002 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