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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Na2WO12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.51 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.65 Å. W is bonded in a distorted hexagonal bipyramidal geometry to eight O atoms. There are a spread of W–O bond distances ranging from 1.98–2.03 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to two Na and one O atom. The O–O bond length is 1.28 Å. In the second O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. In the third O site, O is bonded in a 2-coordinate geometry to one Na, one W, and one O atom. The O–O bond length is 1.48 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to one W and one O atom. The O–O bond length is 1.45 Å. In the fifth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one W, and one O atom. The O–O bond length is 1.52 Å. In the sixth O site, O is bonded in a 1-coordinate geometry to one W and one O atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one W, and one O atom. The O–O bond length is 1.51 Å. In the eighth O site, O is bonded in a 1-coordinate geometry to one W and one O atom. In the ninth O site, O is bonded in an L-shaped geometry to one Na and one O atom. The O–O bond length is 1.25 Å. In the tenth O site, O is bonded in a distorted water-like geometry to one Na and one O atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to one Na, one W, and one O atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one W, and one O atom.
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Na9(WO3)13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with eleven NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.77–2.80 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with seven NaO12 cuboctahedra, faces with four NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.81 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with ten NaO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are ten shorter (2.78 Å) and two longer (2.79 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with nine NaO12 cuboctahedra, faces with three NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.78–2.81 Å. In the fifth Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with four NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.73–2.82 Å. There are seven inequivalent W+5.31+ sites. In the first W+5.31+ site, W+5.31+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of W–O bond distances ranging from 1.85–2.00 Å. In the second W+5.31+ site, W+5.31+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of W–O bond distances ranging from 1.89–1.97 Å. In the third W+5.31+ site, W+5.31+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of W–O bond distances ranging from 2.01–2.07 Å. In the fourth W+5.31+ site, W+5.31+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are four shorter (2.02 Å) and two longer (2.06 Å) W–O bond lengths. In the fifth W+5.31+ site, W+5.31+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of W–O bond distances ranging from 1.91–2.04 Å. In the sixth W+5.31+ site, W+5.31+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of W–O bond distances ranging from 1.88–2.01 Å. In the seventh W+5.31+ site, W+5.31+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of W–O bond distances ranging from 1.91–2.02 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Na1+ and two equivalent W+5.31+ atoms. In the second O2- site, O2- is bonded to three Na1+ and two W+5.31+ atoms to form distorted ONa3W2 square pyramids that share a cornercorner with one ONa4W2 octahedra, corners with twelve ONa3W2 square pyramids, edges with four ONa3W2 square pyramids, and faces with four ONa3W2 square pyramids. The corner-sharing octahedral tilt angles are 61°. In the third O2- site, O2- is bonded to three Na1+ and two W+5.31+ atoms to form a mixture of distorted edge, face, and corner-sharing ONa3W2 square pyramids. In the fourth O2- site, O2- is bonded to three Na1+ and two W+5.31+ atoms to form distorted ONa3W2 square pyramids that share a cornercorner with one ONa4W2 octahedra, corners with twelve ONa3W2 square pyramids, edges with four ONa3W2 square pyramids, and faces with four ONa3W2 square pyramids. The corner-sharing octahedral tilt angles are 61°. In the fifth O2- site, O2- is bonded to three Na1+ and two W+5.31+ atoms to form a mixture of distorted edge, face, and corner-sharing ONa3W2 square pyramids. In the sixth O2- site, O2- is bonded to three Na1+ and two W+5.31+ atoms to form a mixture of distorted edge, face, and corner-sharing ONa3W2 square pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two W+5.31+ atoms. In the eighth O2- site, O2- is bonded to three Na1+ and two W+5.31+ atoms to form distorted ONa3W2 square pyramids that share a cornercorner with one ONa4W2 octahedra, corners with fifteen ONa3W2 square pyramids, edges with five ONa3W2 square pyramids, a faceface with one ONa4W2 octahedra, and faces with three ONa3W2 square pyramids. The corner-sharing octahedral tilt angles are 60°. In the ninth O2- site, O2- is bonded to three Na1+ and two W+5.31+ atoms to form distorted ONa3W2 square pyramids that share corners with seventeen ONa3W2 square pyramids, edges with two equivalent ONa4W2 octahedra, edges with four ONa3W2 square pyramids, and faces with four ONa3W2 square pyramids. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two W+5.31+ atoms. In the eleventh O2- site, O2- is bonded to three equivalent Na1+ and two W+5.31+ atoms to form a mixture of distorted edge, face, and corner-sharing ONa3W2 square pyramids. In the twelfth O2- site, O2- is bonded to three Na1+ and two W+5.31+ atoms to form distorted ONa3W2 square pyramids that share a cornercorner with one ONa4W2 octahedra, corners with seventeen ONa3W2 square pyramids, edges with five ONa3W2 square pyramids, a faceface with one ONa4W2 octahedra, and faces with three ONa3W2 square pyramids. The corner-sharing octahedral tilt angles are 60°. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two W+5.31+ atoms. In the fourteenth O2- site, O2- is bonded to four Na1+ and two equivalent W+5.31+ atoms to form distorted ONa4W2 octahedra that share corners with two equivalent ONa4W2 octahedra, corners with sixteen ONa3W2 square pyramids, edges with four equivalent ONa3W2 square pyramids, and faces with eight ONa3W2 square pyramids. The corner-sharing octahedral tilt angles are 0°.
Na(WO3)3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with six equivalent NaO12 cuboctahedra and faces with eight WO6 octahedra. There are six shorter (2.74 Å) and six longer (2.75 Å) Na–O bond lengths. There are two inequivalent W+5.67+ sites. In the first W+5.67+ site, W+5.67+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All W–O bond lengths are 1.95 Å. In the second W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with three equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is three shorter (1.93 Å) and three longer (1.96 Å) W–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two W+5.67+ atoms. In the second O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Na1+ and two equivalent W+5.67+ atoms.
Na(WO3)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, and faces with eight equivalent WO6 octahedra. There are eight shorter (2.64 Å) and four longer (2.94 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, and faces with eight equivalent WO6 octahedra. There are four shorter (2.58 Å) and eight longer (2.82 Å) Na–O bond lengths. W+5.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and faces with four NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–11°. All W–O bond lengths are 1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and two equivalent W+5.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two equivalent W+5.50+ atoms.
Na4W4O15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.82 Å. In the second Na site, Na is bonded to six O atoms to form NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with three equivalent WO6 octahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. There are a spread of Na–O bond distances ranging from 2.28–2.68 Å. There are two inequivalent W sites. In the first W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.79–2.28 Å. In the second W site, W is bonded to six O atoms to form distorted WO6 octahedra that share corners with three equivalent NaO6 octahedra and an edgeedge with one WO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of W–O bond distances ranging from 1.80–2.15 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Na atoms. In the second O site, O is bonded in a distorted T-shaped geometry to two Na and one W atom. In the third O site, O is bonded to three Na and one W atom to form a mixture of distorted edge and corner-sharing ONa3W trigonal pyramids. In the fourth O site, O is bonded in a trigonal planar geometry to one Na and two W atoms. In the fifth O site, O is bonded in a distorted T-shaped geometry to three W atoms. In the sixth O site, O is bonded to two equivalent Na and two W atoms to form distorted ONa2W2 trigonal pyramids that share a cornercorner with one ONa3W trigonal pyramid and edges with two ONa2W2 trigonal pyramids. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na and two W atoms. In the eighth O site, O is bonded in a distorted T-shaped geometry to two Na and one W atom.
Na2W2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–3.00 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.90 Å. In the third Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–3.10 Å. In the fourth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–3.06 Å. There are four inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four equivalent WO6 octahedra and a cornercorner with one WO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 7–20°. There are a spread of W–O bond distances ranging from 1.94–2.10 Å. In the second W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four equivalent WO6 octahedra and a cornercorner with one WO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 7–20°. There are a spread of W–O bond distances ranging from 2.03–2.12 Å. In the third W4+ site, W4+ is bonded to four O2- atoms to form corner-sharing WO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of W–O bond distances ranging from 1.97–2.08 Å. In the fourth W4+ site, W4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.92–2.17 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two W4+ atoms to form distorted ONa4W2 octahedra that share corners with two equivalent ONa4W2 octahedra, corners with four ONa2W2 trigonal pyramids, and edges with two equivalent ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and two W4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and two W4+ atoms. In the fourth O2- site, O2- is bonded to four Na1+ and two W4+ atoms to form distorted ONa4W2 octahedra that share corners with two equivalent ONa4W2 octahedra, corners with four ONa2W2 trigonal pyramids, and edges with two equivalent ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two W4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and two W4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and two W4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and two W4+ atoms. In the ninth O2- site, O2- is bonded to two Na1+ and two W4+ atoms to form distorted ONa2W2 trigonal pyramids that share corners with four ONa4W2 octahedra and corners with two equivalent ONa2W2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 18–81°. In the tenth O2- site, O2- is bonded to two Na1+ and two W4+ atoms to form ONa2W2 trigonal pyramids that share corners with four ONa4W2 octahedra and corners with two equivalent ONa2W2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 45–59°.
Na2WO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.89 Å. In the second Na site, Na is bonded to five O atoms to form distorted NaO5 square pyramids that share corners with four equivalent WO4 tetrahedra and an edgeedge with one NaO5 square pyramid. There are a spread of Na–O bond distances ranging from 2.31–2.84 Å. W is bonded to four O atoms to form WO4 tetrahedra that share corners with four equivalent NaO5 square pyramids. There are a spread of W–O bond distances ranging from 1.80–1.85 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Na and one W atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to two Na and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded to three Na and one W atom to form edge-sharing ONa3W trigonal pyramids. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Na and one W atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Na and one W atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one O atom.
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Na4(WO3)5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with ten NaO12 cuboctahedra, faces with four NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.74–2.83 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with nine NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.81 Å. There are three inequivalent W+5.20+ sites. In the first W+5.20+ site, W+5.20+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of W–O bond distances ranging from 1.87–2.01 Å. In the second W+5.20+ site, W+5.20+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of W–O bond distances ranging from 1.96–2.06 Å. In the third W+5.20+ site, W+5.20+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with six NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There are four shorter (1.99 Å) and two longer (2.04 Å) W–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two equivalent W+5.20+ atoms to form distorted ONa4W2 octahedra that share corners with four equivalent ONa4W2 octahedra, corners with sixteen ONa3W2 square pyramids, edges with four ONa3W2 square pyramids, faces with four ONa4W2 octahedra, and faces with four ONa3W2 square pyramids. The corner-sharing octahedral tilt angles are 60°. In the second O2- site, O2- is bonded to three Na1+ and two W+5.20+ atoms to form distorted ONa3W2 square pyramids that share corners with six ONa4W2 octahedra, corners with thirteen ONa3W2 square pyramids, an edgeedge with one ONa4W2 octahedra, edges with four ONa3W2 square pyramids, faces with three ONa4W2 octahedra, and a faceface with one ONa3W2 square pyramid. The corner-sharing octahedra tilt angles range from 2–62°. In the third O2- site, O2- is bonded to three Na1+ and two W+5.20+ atoms to form distorted ONa3W2 square pyramids that share corners with seven ONa4W2 octahedra, corners with eleven ONa3W2 square pyramids, an edgeedge with one ONa4W2 octahedra, edges with four ONa3W2 square pyramids, a faceface with one ONa4W2 octahedra, and faces with three ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 0–61°. In the fourth O2- site, O2- is bonded to four Na1+ and two W+5.20+ atoms to form distorted ONa4W2 octahedra that share corners with six ONa4W2 octahedra, corners with fourteen ONa3W2 square pyramids, edges with two equivalent ONa4W2 octahedra, edges with two equivalent ONa3W2 square pyramids, faces with two equivalent ONa4W2 octahedra, and faces with six ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 1–60°. In the fifth O2- site, O2- is bonded to three Na1+ and two W+5.20+ atoms to form distorted ONa3W2 square pyramids that share corners with four ONa4W2 octahedra, corners with thirteen ONa3W2 square pyramids, edges with two equivalent ONa4W2 octahedra, edges with four ONa3W2 square pyramids, faces with two equivalent ONa4W2 octahedra, and faces with two equivalent ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 2–62°. In the sixth O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Na1+ and two equivalent W+5.20+ atoms.
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations